<?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 5s2p1d 11s6p2d1f 7s7p6d2f1g</array>
                     <array dataType="xsd:string" dictRef="o:contraction" size="4">5s3p2d1f 3s2p1d 5s3p2d1f 6s4p3d2f1g</array>
                  </list>
                  <list dictRef="atombasis">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="o:group" size="93">1 1 1 1 1 1 1 2 2 1 1 2 2 3 3 3 3 3 2 1 2 2 1 2 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 1 2 1 1 2 2 2 1 2 2 2 2 4 1 1 2 2 2 3 1 1 2 2 2 3 2 1 2 2 2 2 1 1 2 2 2 3 2 1 2 2 2 2 1 2 2 2 2 2 2</array>
                  </list>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="basisecp">
                  <module cmlx:templateRef="basisgroups">
                     <list cmlx:templateRef="group">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:string" dictRef="o:ecptype">ECP Def2-ECP</scalar>
                        </list>
                     </list>
                  </module>
                  <module cmlx:templateRef="atombasis">
                     <list cmlx:templateRef="missingID">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:elementType">Ag</scalar>
                           <scalar dataType="xsd:integer" dictRef="o:group">1</scalar>
                        </list>
                     </list>
                  </module>
               </module>
            </parameterList>
            <molecule id="molecule">
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                        y3="-1.231389"
                        z3="0.808975"/>
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                        y3="-1.999135"
                        z3="0.700961"/>
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                        y3="-2.849022"
                        z3="-0.646134"/>
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                        z3="-1.641146"/>
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                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
               </bondArray>
               <formula concise="C30H54O8Ag">
                  <atomArray count="30 54 8 1" elementType="C H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">596.1844000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H30O5.3C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,24,26H,8,10-11H2,1-6H3;3*3-4H,1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;58,70,57,62;64,82,63,68;76,87,75,80;56/E:(1,2)(3,4)(5,6);3*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1;;;;/rA:93C3C3C3C3C3CCHHC3CHHOO1OO1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHOCCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s58;s58;s58;s57;;s63;s64;s64;s64;s63;s68;s57;s70;s70;s70;s57;;s75;s76;s76;s76;s56s75;s80;s63;s82;s82;s82;s63;s75;s87;s87;s87;s75;s62;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">2545</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">/mnt/Scratch/users/cieritano/Humulone/IPA_3mer_minima/Humulone_Ag_trans_enol_IPA_3mer_TS_IRC_B</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">1</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">316</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1990</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5721.9849495903 Eh</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="section" name="Convergence Acceleration">
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVDIIS</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">on</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxIt</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">12</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISStart</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.200000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxEq</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISBfac</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.050</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">DIISMaxC</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10.000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">CNVTRAH</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">auto</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start mean grad. ratio tolernc.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.125000</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start start iteration</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">20</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Auto Start num. interpolation iter.</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">10</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">16</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">iterations</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">Maxiter - #DIIS iter</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Number of Davidson start vectors</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Converg. threshold I  (grad. norm)</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.000e-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-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">9.488e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.736 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">0.578 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.331 sec</scalar>
                     </list>
                  </module>
               </module>
               <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">2545</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">/mnt/Scratch/users/cieritano/Humulone/IPA_3mer_minima/Humulone_Ag_trans_enol_IPA_3mer_TS_IRC_B</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">1</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">316</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Dim</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1990</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">ENuc</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5722.0163957888 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-05</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-08</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">2.500e-11 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TCut</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">2.500e-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-08 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-05 Eh</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">TolErr</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">5.000e-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">9.490e-06</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Time for diagonalization</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">0.640 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">0.581 sec</scalar>
                     </list>
                     <list>
                        <scalar dataType="xsd:string" dictRef="cc:parameter">Total time needed</scalar>
                        <scalar dataType="xsd:string" dictRef="cc:value">1.232 sec</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="input" id="initialization">
                  <module cmlx:templateRef="job">
                     <scalar dataType="xsd:integer" dictRef="o:charge">1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:multiplicity">1</scalar>
                     <array dataType="xsd:string" dictRef="cc:keywords" size="9">wB97X-D3 TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CHELPG</array>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">maxcore</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">12240</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter"/>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">pal</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters">nprocs 8</scalar>
                     </module>
                     <module cmlx:templateRef="block">
                        <scalar dataType="xsd:string" dictRef="o:type">chelpg</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameters"/>
                        <scalar dataType="xsd:string" dictRef="o:parameter">grid 0.1</scalar>
                        <scalar dataType="xsd:string" dictRef="o:parameter">rmax 3.0</scalar>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefined" id="otherComponents">
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
                     <atomArray>
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                              id="a2"
                              x3="2.540887"
                              y3="-1.231609"
                              z3="0.80872"/>
                        <atom elementType="C"
                              id="a3"
                              x3="1.302715"
                              y3="-1.999285"
                              z3="0.700779"/>
                        <atom elementType="C"
                              id="a4"
                              x3="0.508787"
                              y3="-1.951955"
                              z3="-0.534647"/>
                        <atom elementType="C"
                              id="a5"
                              x3="0.810804"
                              y3="-1.030504"
                              z3="-1.466473"/>
                        <atom elementType="C"
                              id="a6"
                              x3="1.703219"
                              y3="0.137647"
                              z3="-1.14595"/>
                        <atom elementType="C"
                              id="a7"
                              x3="-0.6994"
                              y3="-2.848873"
                              z3="-0.646111"/>
                        <atom elementType="H"
                              id="a8"
                              x3="-0.787035"
                              y3="-3.279892"
                              z3="-1.641098"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.575921"
                              y3="-3.678293"
                              z3="0.051947"/>
                        <atom elementType="C"
                              id="a10"
                              x3="3.367831"
                              y3="-1.426978"
                              z3="1.916499"/>
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                              id="a11"
                              x3="4.650483"
                              y3="-0.712053"
                              z3="2.167694"/>
                        <atom elementType="H"
                              id="a12"
                              x3="5.179357"
                              y3="-1.262834"
                              z3="2.946742"/>
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                              id="a13"
                              x3="5.249429"
                              y3="-0.713814"
                              z3="1.259863"/>
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                              id="a14"
                              x3="3.019421"
                              y3="-2.245666"
                              z3="2.860087"/>
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                              id="a15"
                              x3="0.934285"
                              y3="-2.750925"
                              z3="1.616651"/>
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                              id="a16"
                              x3="0.237226"
                              y3="-0.931382"
                              z3="-2.666796"/>
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                              id="a17"
                              x3="3.958488"
                              y3="0.179044"
                              z3="-0.510998"/>
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                              id="a18"
                              x3="2.20748"
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                              z3="-2.30902"/>
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                              id="a19"
                              x3="3.154651"
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                              z3="-2.136103"/>
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                              id="a20"
                              x3="0.916953"
                              y3="1.185113"
                              z3="-0.307263"/>
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                              id="a21"
                              x3="0.684875"
                              y3="0.756756"
                              z3="0.666127"/>
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                              id="a22"
                              x3="1.616841"
                              y3="2.009226"
                              z3="-0.13335"/>
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                              id="a23"
                              x3="4.43494"
                              y3="0.746038"
                              z3="2.626748"/>
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                              id="a24"
                              x3="3.873488"
                              y3="1.262551"
                              z3="1.843306"/>
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                              id="a25"
                              x3="3.639468"
                              y3="0.821011"
                              z3="3.926068"/>
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                              id="a26"
                              x3="4.156269"
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                              z3="4.732264"/>
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                              x3="2.646674"
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                              z3="3.828948"/>
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                              x3="3.509592"
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                              z3="4.23457"/>
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                              x3="5.789199"
                              y3="1.432775"
                              z3="2.761157"/>
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                              x3="6.402523"
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                              z3="3.519321"/>
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                              z3="-0.252522"/>
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                              x3="-1.919034"
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                              z3="0.729999"/>
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                              x3="-3.178351"
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                              z3="-0.859784"/>
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                              x3="-3.463521"
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                              z3="-2.086205"/>
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                              id="a38"
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                              id="a39"
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                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
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                        <bond atomRefs2="a58 a60" order="S"/>
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                        <bond atomRefs2="a63 a68" order="S"/>
                        <bond atomRefs2="a63 a86" order="S"/>
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                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a70 a73" order="S"/>
                        <bond atomRefs2="a70 a71" order="S"/>
                        <bond atomRefs2="a70 a72" order="S"/>
                        <bond atomRefs2="a75 a87" order="S"/>
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                        <bond atomRefs2="a75 a91" order="S"/>
                        <bond atomRefs2="a76 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a76 a79" order="S"/>
                        <bond atomRefs2="a80 a81" order="S"/>
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                        <bond atomRefs2="a82 a84" order="S"/>
                        <bond atomRefs2="a82 a83" order="S"/>
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                        <bond atomRefs2="a87 a90" order="S"/>
                        <bond atomRefs2="a87 a89" order="S"/>
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                     <formula concise="C30H54O8Ag">
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                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">596.1844000000001</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O5.3C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,24,26H,8,10-11H2,1-6H3;3*3-4H,1-2H3;">
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                     </formula>
                  </molecule>
               </module>
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                        <bond atomRefs2="a20 a21" order="S"/>
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                        <bond atomRefs2="a23 a29" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a33 a56" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a56" order="S"/>
                        <bond atomRefs2="a35 a40" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a46 a51" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a56 a80" order="S"/>
                        <bond atomRefs2="a57 a70" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a57 a62" order="S"/>
                        <bond atomRefs2="a57 a74" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a61" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                        <bond atomRefs2="a62 a92" order="S"/>
                        <bond atomRefs2="a63 a82" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a68" order="S"/>
                        <bond atomRefs2="a63 a86" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a70 a73" order="S"/>
                        <bond atomRefs2="a70 a71" order="S"/>
                        <bond atomRefs2="a70 a72" order="S"/>
                        <bond atomRefs2="a75 a87" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a80" order="S"/>
                        <bond atomRefs2="a75 a91" order="S"/>
                        <bond atomRefs2="a76 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a76 a79" order="S"/>
                        <bond atomRefs2="a80 a81" order="S"/>
                        <bond atomRefs2="a82 a85" order="S"/>
                        <bond atomRefs2="a82 a84" order="S"/>
                        <bond atomRefs2="a82 a83" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a87 a90" order="S"/>
                        <bond atomRefs2="a87 a89" order="S"/>
                     </bondArray>
                     <formula concise="C30H54O8Ag">
                        <atomArray count="30 54 8 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">596.1844000000001</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O5.3C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,24,26H,8,10-11H2,1-6H3;3*3-4H,1-2H3;">
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                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a18" order="S"/>
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                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a55" order="S"/>
                        <bond atomRefs2="a16 a93" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a44" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a29" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a33 a56" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a56" order="S"/>
                        <bond atomRefs2="a35 a40" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a46 a51" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a56 a80" order="S"/>
                        <bond atomRefs2="a57 a70" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a57 a62" order="S"/>
                        <bond atomRefs2="a57 a74" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a61" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                        <bond atomRefs2="a62 a92" order="S"/>
                        <bond atomRefs2="a63 a82" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a68" order="S"/>
                        <bond atomRefs2="a63 a86" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a70 a73" order="S"/>
                        <bond atomRefs2="a70 a71" order="S"/>
                        <bond atomRefs2="a70 a72" order="S"/>
                        <bond atomRefs2="a75 a87" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a80" order="S"/>
                        <bond atomRefs2="a75 a91" order="S"/>
                        <bond atomRefs2="a76 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a76 a79" order="S"/>
                        <bond atomRefs2="a80 a81" order="S"/>
                        <bond atomRefs2="a82 a85" order="S"/>
                        <bond atomRefs2="a82 a84" order="S"/>
                        <bond atomRefs2="a82 a83" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a87 a90" order="S"/>
                        <bond atomRefs2="a87 a89" order="S"/>
                     </bondArray>
                     <formula concise="C30H54O8Ag">
                        <atomArray count="30 54 8 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">596.1844000000001</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O5.3C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,24,26H,8,10-11H2,1-6H3;3*3-4H,1-2H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;58,70,57,62;64,82,63,68;76,87,75,80;56/E:(1,2)(3,4)(5,6);3*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1;;;;/rA:93C3C3C3C3C3CCHHC3CHHOO1OO1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHOCCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s58;s58;s58;s57;;s63;s64;s64;s64;s63;s68;s57;s70;s70;s70;s57;;s75;s76;s76;s76;s56s75;s80;s63;s82;s82;s82;s63;s75;s87;s87;s87;s75;s62;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
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                              y3="-1.999102"
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                              y3="0.137774"
                              z3="-1.145903"/>
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                              y3="-2.84905"
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                              x3="-0.575423"
                              y3="-3.678427"
                              z3="0.051855"/>
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                              id="a10"
                              x3="3.367694"
                              y3="-1.42673"
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                        <atom elementType="C"
                              id="a11"
                              x3="4.65035"
                              y3="-0.711907"
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                        <atom elementType="H"
                              id="a12"
                              x3="5.178996"
                              y3="-1.262734"
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                              x3="5.249485"
                              y3="-0.71373"
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                              x3="3.958506"
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                              x3="2.207551"
                              y3="0.726948"
                              z3="-2.309005"/>
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                              x3="3.154708"
                              y3="0.854469"
                              z3="-2.136107"/>
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                              x3="0.916894"
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                              x3="0.685022"
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                              x3="1.616664"
                              y3="2.009473"
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                              x3="4.434839"
                              y3="0.746202"
                              z3="2.627233"/>
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                              x3="3.87349"
                              y3="1.262745"
                              z3="1.843739"/>
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                              x3="3.639214"
                              y3="0.821197"
                              z3="3.926462"/>
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                              x3="4.155884"
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                              y3="1.859089"
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                              z3="2.761786"/>
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                              id="a32"
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                              y3="1.414339"
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                              x3="-2.464879"
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                              z3="-1.041966"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
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                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
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                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
                        <bond atomRefs2="a14 a55" order="S"/>
                        <bond atomRefs2="a16 a93" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a44" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
                        <bond atomRefs2="a23 a25" order="S"/>
                        <bond atomRefs2="a23 a29" order="S"/>
                        <bond atomRefs2="a23 a24" order="S"/>
                        <bond atomRefs2="a25 a26" order="S"/>
                        <bond atomRefs2="a25 a27" order="S"/>
                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a33 a56" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a56" order="S"/>
                        <bond atomRefs2="a35 a40" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a46 a51" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a56 a80" order="S"/>
                        <bond atomRefs2="a57 a70" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a57 a62" order="S"/>
                        <bond atomRefs2="a57 a74" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a61" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                        <bond atomRefs2="a62 a92" order="S"/>
                        <bond atomRefs2="a63 a82" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a68" order="S"/>
                        <bond atomRefs2="a63 a86" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a70 a73" order="S"/>
                        <bond atomRefs2="a70 a71" order="S"/>
                        <bond atomRefs2="a70 a72" order="S"/>
                        <bond atomRefs2="a75 a87" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a80" order="S"/>
                        <bond atomRefs2="a75 a91" order="S"/>
                        <bond atomRefs2="a76 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a76 a79" order="S"/>
                        <bond atomRefs2="a80 a81" order="S"/>
                        <bond atomRefs2="a82 a85" order="S"/>
                        <bond atomRefs2="a82 a84" order="S"/>
                        <bond atomRefs2="a82 a83" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a87 a90" order="S"/>
                        <bond atomRefs2="a87 a89" order="S"/>
                     </bondArray>
                     <formula concise="C30H54O8Ag">
                        <atomArray count="30 54 8 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">596.1844000000001</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O5.3C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,24,26H,8,10-11H2,1-6H3;3*3-4H,1-2H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;58,70,57,62;64,82,63,68;76,87,75,80;56/E:(1,2)(3,4)(5,6);3*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1;;;;/rA:93C3C3C3C3C3CCHHC3CHHOO1OO1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHOCCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s58;s58;s58;s57;;s63;s64;s64;s64;s63;s68;s57;s70;s70;s70;s57;;s75;s76;s76;s76;s56s75;s80;s63;s82;s82;s82;s63;s75;s87;s87;s87;s75;s62;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              z3="-0.25985"/>
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                              x3="2.54066"
                              y3="-1.231525"
                              z3="0.809075"/>
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                              x3="1.302517"
                              y3="-1.999281"
                              z3="0.70093"/>
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                              x3="0.508834"
                              y3="-1.952059"
                              z3="-0.534625"/>
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                              x3="0.810949"
                              y3="-1.030614"
                              z3="-1.466431"/>
                        <atom elementType="C"
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                              x3="1.703209"
                              y3="0.137606"
                              z3="-1.145751"/>
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                              id="a7"
                              x3="-0.699237"
                              y3="-2.849099"
                              z3="-0.646364"/>
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                              id="a8"
                              x3="-0.786694"
                              y3="-3.280136"
                              z3="-1.64135"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.57583"
                              y3="-3.678481"
                              z3="0.051757"/>
                        <atom elementType="C"
                              id="a10"
                              x3="3.367512"
                              y3="-1.426852"
                              z3="1.916931"/>
                        <atom elementType="C"
                              id="a11"
                              x3="4.65033"
                              y3="-0.71215"
                              z3="2.167927"/>
                        <atom elementType="H"
                              id="a12"
                              x3="5.17902"
                              y3="-1.262746"
                              z3="2.947228"/>
                        <atom elementType="H"
                              id="a13"
                              x3="5.249301"
                              y3="-0.714443"
                              z3="1.260111"/>
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                              x3="3.01885"
                              y3="-2.245088"
                              z3="2.860821"/>
                        <atom elementType="O"
                              id="a15"
                              x3="0.934295"
                              y3="-2.751402"
                              z3="1.616495"/>
                        <atom elementType="O"
                              id="a16"
                              x3="0.237652"
                              y3="-0.931534"
                              z3="-2.666864"/>
                        <atom elementType="O"
                              id="a17"
                              x3="3.958373"
                              y3="0.179207"
                              z3="-0.51045"/>
                        <atom elementType="O"
                              id="a18"
                              x3="2.20759"
                              y3="0.726817"
                              z3="-2.308775"/>
                        <atom elementType="H"
                              id="a19"
                              x3="3.154721"
                              y3="0.854351"
                              z3="-2.135756"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.916766"
                              y3="1.185069"
                              z3="-0.307236"/>
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                              id="a21"
                              x3="0.684846"
                              y3="0.75688"
                              z3="0.666267"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.616554"
                              y3="2.009315"
                              z3="-0.13354"/>
                        <atom elementType="C"
                              id="a23"
                              x3="4.435131"
                              y3="0.746185"
                              z3="2.626358"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.873698"
                              y3="1.262479"
                              z3="1.842754"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.63977"
                              y3="0.821843"
                              z3="3.925711"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.156519"
                              y3="0.297175"
                              z3="4.732062"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.646875"
                              y3="0.378448"
                              z3="3.828812"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.510134"
                              y3="1.859881"
                              z3="4.233843"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.789536"
                              y3="1.432709"
                              z3="2.76035"/>
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                              id="a30"
                              x3="6.402835"
                              y3="0.940688"
                              z3="3.518668"/>
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                              id="a31"
                              x3="5.667276"
                              y3="2.474453"
                              z3="3.058654"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.337234"
                              y3="1.413699"
                              z3="1.817468"/>
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                              id="a33"
                              x3="-1.962319"
                              y3="-2.111476"
                              z3="-0.252972"/>
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                              id="a34"
                              x3="-1.919155"
                              y3="-1.645902"
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                              id="a35"
                              x3="-3.178198"
                              y3="-2.169257"
                              z3="-0.860446"/>
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                              id="a36"
                              x3="-3.463107"
                              y3="-2.992443"
                              z3="-2.086863"/>
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                              x3="-3.970234"
                              y3="-3.912204"
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                              id="a38"
                              x3="-4.141282"
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                              id="a39"
                              x3="-2.568165"
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                              x3="-4.403844"
                              y3="-1.623141"
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                              id="a49"
                              x3="-1.518025"
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                              id="a50"
                              x3="-1.097601"
                              y3="1.124451"
                              z3="1.574661"/>
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                              id="a51"
                              x3="-2.464845"
                              y3="2.975334"
                              z3="-1.042048"/>
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                              id="a52"
                              x3="-2.455076"
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                              x3="-3.480838"
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                              x3="-2.24903"
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                              id="a55"
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                              y3="-2.634374"
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                        <atom elementType="Ag"
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                              x3="-2.036383"
                              y3="-0.106403"
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                              x3="-2.078937"
                              y3="-3.628195"
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                              id="a64"
                              x3="2.064947"
                              y3="2.136145"
                              z3="-5.841866"/>
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                              y3="1.855435"
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                              id="a67"
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                              y3="2.978082"
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                     <bondArray>
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
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                        <bond atomRefs2="a18 a19" order="S"/>
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                        <bond atomRefs2="a20 a21" order="S"/>
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                        <bond atomRefs2="a25 a28" order="S"/>
                        <bond atomRefs2="a29 a30" order="S"/>
                        <bond atomRefs2="a29 a32" order="S"/>
                        <bond atomRefs2="a29 a31" order="S"/>
                        <bond atomRefs2="a33 a56" order="S"/>
                        <bond atomRefs2="a33 a35" order="S"/>
                        <bond atomRefs2="a33 a34" order="S"/>
                        <bond atomRefs2="a35 a56" order="S"/>
                        <bond atomRefs2="a35 a40" order="S"/>
                        <bond atomRefs2="a35 a36" order="S"/>
                        <bond atomRefs2="a36 a37" order="S"/>
                        <bond atomRefs2="a36 a38" order="S"/>
                        <bond atomRefs2="a36 a39" order="S"/>
                        <bond atomRefs2="a40 a42" order="S"/>
                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a46 a51" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a56 a80" order="S"/>
                        <bond atomRefs2="a57 a70" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a57 a62" order="S"/>
                        <bond atomRefs2="a57 a74" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a61" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                        <bond atomRefs2="a62 a92" order="S"/>
                        <bond atomRefs2="a63 a82" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a68" order="S"/>
                        <bond atomRefs2="a63 a86" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a70 a73" order="S"/>
                        <bond atomRefs2="a70 a71" order="S"/>
                        <bond atomRefs2="a70 a72" order="S"/>
                        <bond atomRefs2="a75 a87" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a80" order="S"/>
                        <bond atomRefs2="a75 a91" order="S"/>
                        <bond atomRefs2="a76 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a76 a79" order="S"/>
                        <bond atomRefs2="a80 a81" order="S"/>
                        <bond atomRefs2="a82 a85" order="S"/>
                        <bond atomRefs2="a82 a84" order="S"/>
                        <bond atomRefs2="a82 a83" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a87 a90" order="S"/>
                        <bond atomRefs2="a87 a89" order="S"/>
                     </bondArray>
                     <formula concise="C30H54O8Ag">
                        <atomArray count="30 54 8 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">596.1844000000001</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O5.3C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,24,26H,8,10-11H2,1-6H3;3*3-4H,1-2H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;58,70,57,62;64,82,63,68;76,87,75,80;56/E:(1,2)(3,4)(5,6);3*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1;;;;/rA:93C3C3C3C3C3CCHHC3CHHOO1OO1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHOCCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s58;s58;s58;s57;;s63;s64;s64;s64;s63;s68;s57;s70;s70;s70;s57;;s75;s76;s76;s76;s56s75;s80;s63;s82;s82;s82;s63;s75;s87;s87;s87;s75;s62;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              y3="-1.231392"
                              z3="0.808937"/>
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                              x3="1.302663"
                              y3="-1.999186"
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                              x3="0.508901"
                              y3="-1.952018"
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                              x3="0.810921"
                              y3="-1.030557"
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                              x3="1.703142"
                              y3="0.137709"
                              z3="-1.145823"/>
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                              x3="-0.699151"
                              y3="-2.849091"
                              z3="-0.646261"/>
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                              y3="-3.280148"
                              z3="-1.641232"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.57567"
                              y3="-3.678455"
                              z3="0.051869"/>
                        <atom elementType="C"
                              id="a10"
                              x3="3.367595"
                              y3="-1.426781"
                              z3="1.91678"/>
                        <atom elementType="C"
                              id="a11"
                              x3="4.650318"
                              y3="-0.711984"
                              z3="2.168004"/>
                        <atom elementType="H"
                              id="a12"
                              x3="5.179039"
                              y3="-1.262709"
                              z3="2.947194"/>
                        <atom elementType="H"
                              id="a13"
                              x3="5.249328"
                              y3="-0.713987"
                              z3="1.260215"/>
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                              x3="3.018955"
                              y3="-2.24529"
                              z3="2.860446"/>
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                              id="a15"
                              x3="0.934561"
                              y3="-2.751267"
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                              x3="0.237574"
                              y3="-0.931452"
                              z3="-2.666855"/>
                        <atom elementType="O"
                              id="a17"
                              x3="3.958339"
                              y3="0.179461"
                              z3="-0.510633"/>
                        <atom elementType="O"
                              id="a18"
                              x3="2.207422"
                              y3="0.726876"
                              z3="-2.308911"/>
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                              id="a19"
                              x3="3.154565"
                              y3="0.854441"
                              z3="-2.135982"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.916702"
                              y3="1.185169"
                              z3="-0.307295"/>
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                              id="a21"
                              x3="0.68491"
                              y3="0.757025"
                              z3="0.666259"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.61646"
                              y3="2.009465"
                              z3="-0.133717"/>
                        <atom elementType="C"
                              id="a23"
                              x3="4.434932"
                              y3="0.74621"
                              z3="2.626796"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.873438"
                              y3="1.26263"
                              z3="1.843322"/>
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                              id="a25"
                              x3="3.639553"
                              y3="0.821438"
                              z3="3.926163"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.15636"
                              y3="0.296628"
                              z3="4.732384"/>
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                              id="a27"
                              x3="2.646714"
                              y3="0.377944"
                              z3="3.829141"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.509783"
                              y3="1.859381"
                              z3="4.234562"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.789248"
                              y3="1.432873"
                              z3="2.760968"/>
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                              id="a30"
                              x3="6.402608"
                              y3="0.94074"
                              z3="3.519164"/>
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                              id="a31"
                              x3="5.666855"
                              y3="2.474527"
                              z3="3.059533"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.336951"
                              y3="1.41417"
                              z3="1.818082"/>
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                              id="a33"
                              x3="-1.962215"
                              y3="-2.111492"
                              z3="-0.252775"/>
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                              id="a34"
                              x3="-1.918978"
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                              id="a36"
                              x3="-3.463137"
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                              z3="-2.086496"/>
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                              id="a37"
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                              id="a38"
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                              id="a39"
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                              id="a49"
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                              id="a50"
                              x3="-1.097433"
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                              z3="1.57482"/>
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                              id="a51"
                              x3="-2.46504"
                              y3="2.975304"
                              z3="-1.0418"/>
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                              id="a52"
                              x3="-2.455203"
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                              x3="-3.481016"
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                              y3="-0.106452"
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                              id="a60"
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                              x3="2.064886"
                              y3="2.134846"
                              z3="-5.842445"/>
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                              y3="1.854417"
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                              y3="1.012103"
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                        <bond atomRefs2="a1 a2" order="S"/>
                        <bond atomRefs2="a1 a17" order="S"/>
                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
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                        <bond atomRefs2="a16 a93" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a44" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
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                        <bond atomRefs2="a40 a43" order="S"/>
                        <bond atomRefs2="a40 a41" order="S"/>
                        <bond atomRefs2="a44 a46" order="S"/>
                        <bond atomRefs2="a44 a45" order="S"/>
                        <bond atomRefs2="a46 a51" order="S"/>
                        <bond atomRefs2="a46 a47" order="S"/>
                        <bond atomRefs2="a47 a49" order="S"/>
                        <bond atomRefs2="a47 a48" order="S"/>
                        <bond atomRefs2="a47 a50" order="S"/>
                        <bond atomRefs2="a51 a52" order="S"/>
                        <bond atomRefs2="a51 a53" order="S"/>
                        <bond atomRefs2="a51 a54" order="S"/>
                        <bond atomRefs2="a56 a80" order="S"/>
                        <bond atomRefs2="a57 a70" order="S"/>
                        <bond atomRefs2="a57 a58" order="S"/>
                        <bond atomRefs2="a57 a62" order="S"/>
                        <bond atomRefs2="a57 a74" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a61" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                        <bond atomRefs2="a62 a92" order="S"/>
                        <bond atomRefs2="a63 a82" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a68" order="S"/>
                        <bond atomRefs2="a63 a86" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a70 a73" order="S"/>
                        <bond atomRefs2="a70 a71" order="S"/>
                        <bond atomRefs2="a70 a72" order="S"/>
                        <bond atomRefs2="a75 a87" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a80" order="S"/>
                        <bond atomRefs2="a75 a91" order="S"/>
                        <bond atomRefs2="a76 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a76 a79" order="S"/>
                        <bond atomRefs2="a80 a81" order="S"/>
                        <bond atomRefs2="a82 a85" order="S"/>
                        <bond atomRefs2="a82 a84" order="S"/>
                        <bond atomRefs2="a82 a83" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a87 a90" order="S"/>
                        <bond atomRefs2="a87 a89" order="S"/>
                     </bondArray>
                     <formula concise="C30H54O8Ag">
                        <atomArray count="30 54 8 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">596.1844000000001</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O5.3C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,24,26H,8,10-11H2,1-6H3;3*3-4H,1-2H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;58,70,57,62;64,82,63,68;76,87,75,80;56/E:(1,2)(3,4)(5,6);3*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1;;;;/rA:93C3C3C3C3C3CCHHC3CHHOO1OO1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHOCCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s58;s58;s58;s57;;s63;s64;s64;s64;s63;s68;s57;s70;s70;s70;s57;;s75;s76;s76;s76;s56s75;s80;s63;s82;s82;s82;s63;s75;s87;s87;s87;s75;s62;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="geometry">
                  <molecule id="molecule">
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                              x3="2.540853"
                              y3="-1.231346"
                              z3="0.808697"/>
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                              x3="1.30273"
                              y3="-1.999073"
                              z3="0.700722"/>
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                              id="a4"
                              x3="0.508998"
                              y3="-1.952027"
                              z3="-0.534802"/>
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                              x3="0.811041"
                              y3="-1.030634"
                              z3="-1.4667"/>
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                              x3="1.70329"
                              y3="0.137635"
                              z3="-1.146127"/>
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                              x3="-0.699071"
                              y3="-2.849085"
                              z3="-0.646367"/>
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                              id="a8"
                              x3="-0.786617"
                              y3="-3.280208"
                              z3="-1.641309"/>
                        <atom elementType="H"
                              id="a9"
                              x3="-0.575607"
                              y3="-3.678399"
                              z3="0.051824"/>
                        <atom elementType="C"
                              id="a10"
                              x3="3.367495"
                              y3="-1.42672"
                              z3="1.916648"/>
                        <atom elementType="C"
                              id="a11"
                              x3="4.650212"
                              y3="-0.711991"
                              z3="2.168124"/>
                        <atom elementType="H"
                              id="a12"
                              x3="5.178768"
                              y3="-1.262772"
                              z3="2.947386"/>
                        <atom elementType="H"
                              id="a13"
                              x3="5.24938"
                              y3="-0.713995"
                              z3="1.260441"/>
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                              x3="3.018614"
                              y3="-2.245272"
                              z3="2.860194"/>
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                              id="a15"
                              x3="0.934741"
                              y3="-2.751135"
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                              x3="0.237719"
                              y3="-0.931598"
                              z3="-2.667106"/>
                        <atom elementType="O"
                              id="a17"
                              x3="3.958459"
                              y3="0.179538"
                              z3="-0.510823"/>
                        <atom elementType="O"
                              id="a18"
                              x3="2.207558"
                              y3="0.72678"
                              z3="-2.309232"/>
                        <atom elementType="H"
                              id="a19"
                              x3="3.154713"
                              y3="0.854303"
                              z3="-2.136341"/>
                        <atom elementType="C"
                              id="a20"
                              x3="0.916891"
                              y3="1.185131"
                              z3="-0.307611"/>
                        <atom elementType="H"
                              id="a21"
                              x3="0.685197"
                              y3="0.75706"
                              z3="0.665998"/>
                        <atom elementType="H"
                              id="a22"
                              x3="1.616655"
                              y3="2.00945"
                              z3="-0.134161"/>
                        <atom elementType="C"
                              id="a23"
                              x3="4.434823"
                              y3="0.746194"
                              z3="2.626943"/>
                        <atom elementType="H"
                              id="a24"
                              x3="3.873439"
                              y3="1.262665"
                              z3="1.843426"/>
                        <atom elementType="C"
                              id="a25"
                              x3="3.639286"
                              y3="0.821394"
                              z3="3.926216"/>
                        <atom elementType="H"
                              id="a26"
                              x3="4.155975"
                              y3="0.296527"
                              z3="4.732477"/>
                        <atom elementType="H"
                              id="a27"
                              x3="2.646444"
                              y3="0.37794"
                              z3="3.829048"/>
                        <atom elementType="H"
                              id="a28"
                              x3="3.509516"
                              y3="1.859326"
                              z3="4.234649"/>
                        <atom elementType="C"
                              id="a29"
                              x3="5.789145"
                              y3="1.432806"
                              z3="2.761304"/>
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                              id="a30"
                              x3="6.402402"
                              y3="0.940622"
                              z3="3.51955"/>
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                              id="a31"
                              x3="5.666752"
                              y3="2.474451"
                              z3="3.059899"/>
                        <atom elementType="H"
                              id="a32"
                              x3="6.336955"
                              y3="1.414125"
                              z3="1.818479"/>
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                              id="a33"
                              x3="-1.962112"
                              y3="-2.11143"
                              z3="-0.252915"/>
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                              id="a34"
                              x3="-1.918849"
                              y3="-1.645803"
                              z3="0.729613"/>
                        <atom elementType="C"
                              id="a35"
                              x3="-3.17805"
                              y3="-2.169239"
                              z3="-0.860274"/>
                        <atom elementType="C"
                              id="a36"
                              x3="-3.463085"
                              y3="-2.99258"
                              z3="-2.086558"/>
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                              id="a37"
                              x3="-3.970082"
                              y3="-3.912351"
                              z3="-1.783809"/>
                        <atom elementType="H"
                              id="a38"
                              x3="-4.141421"
                              y3="-2.466888"
                              z3="-2.759793"/>
                        <atom elementType="H"
                              id="a39"
                              x3="-2.568206"
                              y3="-3.267665"
                              z3="-2.638494"/>
                        <atom elementType="C"
                              id="a40"
                              x3="-4.40363"
                              y3="-1.623114"
                              z3="-0.169896"/>
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                              x3="-1.71158"
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                              id="a49"
                              x3="-1.517644"
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                              z3="1.675957"/>
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                              id="a50"
                              x3="-1.096992"
                              y3="1.124777"
                              z3="1.574714"/>
                        <atom elementType="C"
                              id="a51"
                              x3="-2.464826"
                              y3="2.975389"
                              z3="-1.041881"/>
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                              id="a52"
                              x3="-2.454773"
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                              id="a53"
                              x3="-3.480825"
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                              z3="-0.91562"/>
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                              x3="-2.24935"
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                              id="a55"
                              x3="2.126705"
                              y3="-2.634663"
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                        <atom elementType="Ag"
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                              x3="-2.036375"
                              y3="-0.106481"
                              z3="-1.55077"/>
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                              id="a58"
                              x3="-2.078961"
                              y3="-3.627959"
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                              x3="-1.38658"
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                              x3="-2.715759"
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                              z3="-5.122763"/>
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                              id="a64"
                              x3="2.06522"
                              y3="2.135825"
                              z3="-5.842075"/>
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                              id="a65"
                              x3="2.83882"
                              y3="1.855381"
                              z3="-5.123523"/>
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                              id="a67"
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                              y3="2.977704"
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                              y3="1.012182"
                              z3="-3.828784"/>
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                        <bond atomRefs2="a1 a2" order="S"/>
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                        <bond atomRefs2="a2 a3" order="S"/>
                        <bond atomRefs2="a2 a10" order="S"/>
                        <bond atomRefs2="a3 a4" order="S"/>
                        <bond atomRefs2="a3 a15" order="S"/>
                        <bond atomRefs2="a4 a7" order="S"/>
                        <bond atomRefs2="a4 a5" order="S"/>
                        <bond atomRefs2="a5 a6" order="S"/>
                        <bond atomRefs2="a5 a16" order="S"/>
                        <bond atomRefs2="a6 a20" order="S"/>
                        <bond atomRefs2="a6 a18" order="S"/>
                        <bond atomRefs2="a7 a33" order="S"/>
                        <bond atomRefs2="a7 a9" order="S"/>
                        <bond atomRefs2="a7 a8" order="S"/>
                        <bond atomRefs2="a10 a11" order="S"/>
                        <bond atomRefs2="a10 a14" order="S"/>
                        <bond atomRefs2="a11 a23" order="S"/>
                        <bond atomRefs2="a11 a12" order="S"/>
                        <bond atomRefs2="a11 a13" order="S"/>
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                        <bond atomRefs2="a16 a93" order="S"/>
                        <bond atomRefs2="a18 a19" order="S"/>
                        <bond atomRefs2="a20 a44" order="S"/>
                        <bond atomRefs2="a20 a22" order="S"/>
                        <bond atomRefs2="a20 a21" order="S"/>
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                        <bond atomRefs2="a29 a31" order="S"/>
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                        <bond atomRefs2="a33 a34" order="S"/>
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                        <bond atomRefs2="a57 a62" order="S"/>
                        <bond atomRefs2="a57 a74" order="S"/>
                        <bond atomRefs2="a58 a59" order="S"/>
                        <bond atomRefs2="a58 a61" order="S"/>
                        <bond atomRefs2="a58 a60" order="S"/>
                        <bond atomRefs2="a62 a92" order="S"/>
                        <bond atomRefs2="a63 a82" order="S"/>
                        <bond atomRefs2="a63 a64" order="S"/>
                        <bond atomRefs2="a63 a68" order="S"/>
                        <bond atomRefs2="a63 a86" order="S"/>
                        <bond atomRefs2="a64 a65" order="S"/>
                        <bond atomRefs2="a64 a67" order="S"/>
                        <bond atomRefs2="a64 a66" order="S"/>
                        <bond atomRefs2="a68 a69" order="S"/>
                        <bond atomRefs2="a70 a73" order="S"/>
                        <bond atomRefs2="a70 a71" order="S"/>
                        <bond atomRefs2="a70 a72" order="S"/>
                        <bond atomRefs2="a75 a87" order="S"/>
                        <bond atomRefs2="a75 a76" order="S"/>
                        <bond atomRefs2="a75 a80" order="S"/>
                        <bond atomRefs2="a75 a91" order="S"/>
                        <bond atomRefs2="a76 a78" order="S"/>
                        <bond atomRefs2="a76 a77" order="S"/>
                        <bond atomRefs2="a76 a79" order="S"/>
                        <bond atomRefs2="a80 a81" order="S"/>
                        <bond atomRefs2="a82 a85" order="S"/>
                        <bond atomRefs2="a82 a84" order="S"/>
                        <bond atomRefs2="a82 a83" order="S"/>
                        <bond atomRefs2="a87 a88" order="S"/>
                        <bond atomRefs2="a87 a90" order="S"/>
                        <bond atomRefs2="a87 a89" order="S"/>
                     </bondArray>
                     <formula concise="C30H54O8Ag">
                        <atomArray count="30 54 8 1" elementType="C H O Ag"/>
                     </formula>
                     <property dictRef="cml:molmass">
                        <scalar units="unit:dalton">596.1844000000001</scalar>
                     </property>
                     <formula convention="iupac:inchi"
                              inline="InChI=1S/C21H30O5.3C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,24,26H,8,10-11H2,1-6H3;3*3-4H,1-2H3;">
                        <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;58,70,57,62;64,82,63,68;76,87,75,80;56/E:(1,2)(3,4)(5,6);3*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1;;;;/rA:93C3C3C3C3C3CCHHC3CHHOO1OO1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHOCCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s58;s58;s58;s57;;s63;s64;s64;s64;s63;s68;s57;s70;s70;s70;s57;;s75;s76;s76;s76;s56s75;s80;s63;s82;s82;s82;s63;s75;s87;s87;s87;s75;s62;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                     </formula>
                  </molecule>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.676411922027</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.676411189454</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.676411769965</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.676410753733</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.676411790140</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.676411635783</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.676411828750</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.676411851269</scalar>
               </module>
               <module cmlx:templateRef="loewdin">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="93">-0.251680 -0.133287 -0.234703 -0.092667 -0.172025 -0.236741 0.001030 0.024928 0.045016 -0.117983 0.007301 0.041472 0.036025 0.431041 0.162848 0.409265 0.150280 0.324396 -0.133360 0.008445 0.035591 0.047402 -0.100068 0.022222 0.012868 0.020998 0.008806 0.016683 0.018074 0.018496 0.016642 0.017303 -0.005072 0.039709 -0.095057 0.030625 0.034660 0.024925 0.016777 0.031039 0.026254 0.034120 0.024877 0.001683 0.028393 -0.090179 0.029967 0.027100 0.034610 0.019177 0.029311 0.034093 0.024944 0.023467 -0.167673 0.211908 -0.186528 0.009924 0.018444 0.015482 0.023576 0.349492 -0.199411 0.008692 0.015305 0.015363 0.021924 0.332304 -0.155202 0.005496 0.022576 0.010924 0.016740 0.016975 -0.192893 0.015171 0.018634 0.013560 0.027615 0.329806 -0.181729 0.001389 0.022703 0.008360 0.013452 0.018897 0.012177 0.015610 0.024275 0.014632 0.015931 -0.124082 -0.169861</array>
               </module>
               <module cmlx:templateRef="mayer">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="93">5.8506 6.2671 5.7922 6.0399 5.8549 5.4170 6.2393 0.8722 0.8704 5.7093 6.1442 0.8882 0.8772 8.2475 8.4257 8.3820 8.3853 8.3993 0.7861 6.2714 0.8713 0.8837 6.0033 0.9550 6.2456 0.9072 0.9230 0.9079 6.2652 0.9107 0.9112 0.9038 6.1359 0.8345 5.9223 6.2581 0.8641 0.9059 0.9153 6.2249 0.9095 0.8718 0.9077 6.0988 0.9660 5.9370 6.2635 0.9020 0.8639 0.9013 6.2256 0.8660 0.9041 0.9272 0.7615 18.7145 5.8571 6.2232 0.9092 0.9021 0.9092 8.3595 5.8780 6.2424 0.9180 0.9059 0.9033 8.4082 0.7537 6.2329 0.9107 0.9181 0.9021 0.9903 5.8593 6.2707 0.9070 0.9370 0.8795 8.4472 0.7276 6.2263 0.8900 0.9262 0.9202 0.9455 6.2520 0.9253 0.8860 0.9101 0.9201 0.8023 0.7549</array>
                     <array dataType="xsd:double" dictRef="o:za" size="93">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 19.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="93">0.1494 -0.2671 0.2078 -0.0399 0.1451 0.5830 -0.2393 0.1278 0.1296 0.2907 -0.1442 0.1118 0.1228 -0.2475 -0.4257 -0.3820 -0.3853 -0.3993 0.2139 -0.2714 0.1287 0.1163 -0.0033 0.0450 -0.2456 0.0928 0.0770 0.0921 -0.2652 0.0893 0.0888 0.0962 -0.1359 0.1655 0.0777 -0.2581 0.1359 0.0941 0.0847 -0.2249 0.0905 0.1282 0.0923 -0.0988 0.0340 0.0630 -0.2635 0.0980 0.1361 0.0987 -0.2256 0.1340 0.0959 0.0728 0.2385 0.2855 0.1429 -0.2232 0.0908 0.0979 0.0908 -0.3595 0.1220 -0.2424 0.0820 0.0941 0.0967 -0.4082 0.2463 -0.2329 0.0893 0.0819 0.0979 0.0097 0.1407 -0.2707 0.0930 0.0630 0.1205 -0.4472 0.2724 -0.2263 0.1100 0.0738 0.0798 0.0545 -0.2520 0.0747 0.1140 0.0899 0.0799 0.1977 0.2451</array>
                     <array dataType="xsd:double" dictRef="o:va" size="93">4.0492 3.4623 4.0566 3.5797 3.7136 3.6020 3.9448 1.0114 1.0277 3.8700 3.8197 1.0248 1.0250 2.3141 2.0894 2.0945 2.0956 2.0513 1.0655 3.9464 0.9840 1.0256 3.8752 1.0180 3.9192 1.0091 1.0112 1.0059 3.9452 1.0045 1.0071 1.0050 3.7146 1.0259 3.6554 3.9552 0.9998 1.0030 1.0184 3.9474 1.0077 0.9988 1.0024 3.5883 1.1399 3.6516 3.9610 1.0010 0.9964 1.0012 3.9340 1.0002 1.0053 1.0121 1.1022 1.4632 3.8421 3.9531 1.0090 1.0040 1.0098 2.0550 3.9172 3.9476 1.0086 1.0080 1.0122 2.0076 1.0341 3.9452 1.0096 1.0251 1.0143 1.0268 3.8090 3.9364 1.0000 1.0069 1.0156 1.9669 1.0474 3.8611 1.0150 1.0086 1.0226 0.9930 3.9517 1.0032 1.0148 1.0083 0.9863 1.0360 1.0880</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="93">4.0492 3.4623 4.0566 3.5797 3.7136 3.6020 3.9448 1.0114 1.0277 3.8700 3.8197 1.0248 1.0250 2.3141 2.0894 2.0945 2.0956 2.0513 1.0655 3.9464 0.9840 1.0256 3.8752 1.0180 3.9192 1.0091 1.0112 1.0059 3.9452 1.0045 1.0071 1.0050 3.7146 1.0259 3.6554 3.9552 0.9998 1.0030 1.0184 3.9474 1.0077 0.9988 1.0024 3.5883 1.1399 3.6516 3.9610 1.0010 0.9964 1.0012 3.9340 1.0002 1.0053 1.0121 1.1022 1.4632 3.8421 3.9531 1.0090 1.0040 1.0098 2.0550 3.9172 3.9476 1.0086 1.0080 1.0122 2.0076 1.0341 3.9452 1.0096 1.0251 1.0143 1.0268 3.8090 3.9364 1.0000 1.0069 1.0156 1.9669 1.0474 3.8611 1.0150 1.0086 1.0226 0.9930 3.9517 1.0032 1.0148 1.0083 0.9863 1.0360 1.0880</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="93">-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 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="97">1.0977 0.8367 1.8960 1.1208 1.3378 1.0879 1.7757 1.6361 0.8503 0.9136 1.0763 1.0721 0.8210 1.0333 0.9773 0.9685 0.9458 1.4161 0.9904 1.0027 0.9032 0.8377 0.2136 0.8599 0.9377 1.0042 0.9698 0.9583 1.0106 0.9541 0.9539 0.9834 0.9835 0.9954 0.9836 0.9942 0.9959 1.0109 1.3833 0.3495 1.0069 0.9922 0.2672 0.9743 0.9914 0.9876 0.9907 0.9741 0.9866 1.0144 1.4980 0.1924 0.9952 0.9850 0.1701 0.9861 0.9771 0.9934 0.9726 0.9936 0.9880 0.1759 0.9926 0.7922 0.9888 0.9920 0.9779 0.9900 0.9863 0.9941 0.1946 0.9852 0.9063 0.9552 0.9978 0.9753 0.9942 0.9907 0.9266 0.1172 0.9887 0.9821 0.9805 0.9514 0.8611 0.9604 0.9971 0.9876 0.9889 0.9935 0.8829 0.9883 0.9870 0.9854 0.9877 0.9919 0.9936</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="97">0 1 0 5 0 16 1 2 1 9 2 3 2 14 3 4 3 6 4 5 4 15 5 17 5 19 6 7 6 8 6 32 9 10 9 13 10 11 10 12 10 22 13 54 14 54 15 92 17 18 19 20 19 21 19 43 22 23 22 24 22 28 24 25 24 26 24 27 28 29 28 30 28 31 32 33 32 34 32 55 34 35 34 39 34 55 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 45 43 55 45 46 45 50 45 55 46 47 46 48 46 49 50 51 50 52 50 53 55 79 56 57 56 61 56 69 56 73 57 58 57 59 57 60 61 91 61 92 62 63 62 67 62 81 62 85 63 64 63 65 63 66 67 68 67 80 69 70 69 71 69 72 74 75 74 79 74 86 74 90 75 76 75 77 75 78 79 80 81 82 81 83 81 84 86 87 86 88 86 89</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="mullikenpopulation">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="93">0.149371 -0.267091 0.207783 -0.039857 0.145141 0.583047 -0.239347 0.127850 0.129640 0.290742 -0.144160 0.111822 0.122795 -0.247534 -0.425730 -0.382044 -0.385269 -0.399338 0.213896 -0.271445 0.128708 0.116346 -0.003296 0.045022 -0.245621 0.092799 0.077050 0.092068 -0.265247 0.089265 0.088777 0.096204 -0.135885 0.165484 0.077722 -0.258109 0.135886 0.094145 0.084684 -0.224908 0.090459 0.128228 0.092255 -0.098817 0.033979 0.063031 -0.263533 0.097991 0.136103 0.098740 -0.225570 0.133994 0.095880 0.072768 0.238469 0.285515 0.142927 -0.223169 0.090834 0.097903 0.090764 -0.359514 0.121996 -0.242378 0.081990 0.094100 0.096728 -0.408157 0.246290 -0.232859 0.089263 0.081910 0.097877 0.009707 0.140694 -0.270665 0.093046 0.063039 0.120514 -0.447195 0.272404 -0.226271 0.109962 0.073803 0.079763 0.054539 -0.251968 0.074655 0.114023 0.089913 0.079859 0.197746 0.245068</array>
                  </module>
               </module>
               <module cmlx:templateRef="orbitalenergies">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1990">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 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         <module dictRef="cc:finalization" id="finalization">
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                  <bond atomRefs2="a7 a33" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a14 a55" order="S"/>
                  <bond atomRefs2="a16 a93" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a32" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a33 a56" order="S"/>
                  <bond atomRefs2="a33 a35" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a35 a56" order="S"/>
                  <bond atomRefs2="a35 a40" order="S"/>
                  <bond atomRefs2="a35 a36" order="S"/>
                  <bond atomRefs2="a36 a37" order="S"/>
                  <bond atomRefs2="a36 a38" order="S"/>
                  <bond atomRefs2="a36 a39" order="S"/>
                  <bond atomRefs2="a40 a42" order="S"/>
                  <bond atomRefs2="a40 a43" order="S"/>
                  <bond atomRefs2="a40 a41" order="S"/>
                  <bond atomRefs2="a44 a46" order="S"/>
                  <bond atomRefs2="a44 a45" order="S"/>
                  <bond atomRefs2="a46 a51" order="S"/>
                  <bond atomRefs2="a46 a47" order="S"/>
                  <bond atomRefs2="a47 a49" order="S"/>
                  <bond atomRefs2="a47 a48" order="S"/>
                  <bond atomRefs2="a47 a50" order="S"/>
                  <bond atomRefs2="a51 a52" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a56 a80" order="S"/>
                  <bond atomRefs2="a57 a70" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a57 a74" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a58 a61" order="S"/>
                  <bond atomRefs2="a58 a60" order="S"/>
                  <bond atomRefs2="a62 a92" order="S"/>
                  <bond atomRefs2="a63 a82" order="S"/>
                  <bond atomRefs2="a63 a64" order="S"/>
                  <bond atomRefs2="a63 a68" order="S"/>
                  <bond atomRefs2="a63 a86" order="S"/>
                  <bond atomRefs2="a64 a65" order="S"/>
                  <bond atomRefs2="a64 a67" order="S"/>
                  <bond atomRefs2="a64 a66" order="S"/>
                  <bond atomRefs2="a68 a69" order="S"/>
                  <bond atomRefs2="a70 a73" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a72" order="S"/>
                  <bond atomRefs2="a75 a87" order="S"/>
                  <bond atomRefs2="a75 a76" order="S"/>
                  <bond atomRefs2="a75 a80" order="S"/>
                  <bond atomRefs2="a75 a91" order="S"/>
                  <bond atomRefs2="a76 a78" order="S"/>
                  <bond atomRefs2="a76 a77" order="S"/>
                  <bond atomRefs2="a76 a79" order="S"/>
                  <bond atomRefs2="a80 a81" order="S"/>
                  <bond atomRefs2="a82 a85" order="S"/>
                  <bond atomRefs2="a82 a84" order="S"/>
                  <bond atomRefs2="a82 a83" order="S"/>
                  <bond atomRefs2="a87 a88" order="S"/>
                  <bond atomRefs2="a87 a90" order="S"/>
                  <bond atomRefs2="a87 a89" order="S"/>
               </bondArray>
               <formula concise="C30H54O8Ag">
                  <atomArray count="30 54 8 1" elementType="C H O Ag"/>
               </formula>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">596.1844000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H30O5.3C3H8O.Ag/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4;3*1-3(2)4;/h7,9,14,22,24,26H,8,10-11H2,1-6H3;3*3-4H,1-2H3;">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:36,40,47,51,25,29,33,7,44,20,11,35,46,23,4,10,2,3,5,1,6,14,15,16,17,18;58,70,57,62;64,82,63,68;76,87,75,80;56/E:(1,2)(3,4)(5,6);3*(1,2);/CRV:7.3,9.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1,25.1;;;;/rA:93C3C3C3C3C3CCHHC3CHHOO1OO1OHCHHCHCHHHCHHHCHCCHHHCHHHC3HC3CHHHCHHHHAgCCHHHOCCHHHOHCHHHHCCHHHO3HCHHHHCHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s7;s7;s2;s10;s11;s11;s10;s3;s5;s1;s6;s18;s6;s20;s20;s11;s23;s23;s25;s25;s25;s23;s29;s29;s29;s7;s33;s33;s35;s36;s36;s36;s35;s40;s40;s40;s20;s44;s44;s46;s47;s47;s47;s46;s51;s51;s51;s14;s33s35;;s57;s58;s58;s58;s57;;s63;s64;s64;s64;s63;s68;s57;s70;s70;s70;s57;;s75;s76;s76;s76;s56s75;s80;s63;s82;s82;s82;s63;s75;s87;s87;s87;s75;s62;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">-1924.60673416</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener" units="nonsi:hartree">5721.98494959</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:electener" units="nonsi:hartree">-7646.59168375</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:oneelecener"
                          units="nonsi:hartree">-14049.21249453</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:twoeener" units="nonsi:hartree">6402.62081078</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:potentialEnergy"
                          units="nonsi:hartree">-3750.46092368</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="cc:kineticenergy"
                          units="nonsi:hartree">1825.85418951</scalar>
                  <scalar dataType="xsd:double" dictRef="o:vircoeff">2.05408567</scalar>
                  <list id="dftcomponents">
                     <scalar dataType="xsd:double" dictRef="cc:alphae">157.999996810558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:betae">157.999996810558</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:totale">315.999993621117</scalar>
                     <scalar dataType="xsd:double" dictRef="o:xcener" units="nonsi:hartree">-182.281765667983</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="orbitalenergies" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="orbital">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1990">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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32.9321 32.9878 33.0217 33.1635 33.1985 33.2830 33.4175 33.5006 33.6007 33.6600 33.7244 33.8202 33.8845 34.0087 34.1294 34.1760 34.2174 34.3497 34.3611 34.4749 34.5776 34.6777 34.7333 34.8131 34.9536 35.0438 35.0968 35.2103 35.2513 35.3726 35.4683 35.5983 35.6117 35.6936 35.8076 35.9291 36.0434 36.0805 36.1981 36.2969 36.3503 36.4285 36.5091 36.6267 36.6526 36.7517 36.8275 36.8675 36.9343 36.9965 37.0915 37.2222 37.3353 37.3737 37.4848 37.5087 37.6469 37.7044 37.7545 37.9208 37.9789 38.0879 38.0889 38.1926 38.3084 38.3642 38.4052 38.4988 38.5729 38.5977 38.7962 38.8335 38.8933 38.9794 39.0516 39.1520 39.1763 39.2538 39.3287 39.4479 39.5157 39.5949 39.6607 39.6978 39.7848 39.8823 39.9409 40.0109 40.1097 40.1613 40.2549 40.2966 40.3598 40.3894 40.4534 40.4995 40.5581 40.6513 40.6810 40.7122 40.8586 40.8795 40.9540 41.0065 41.1374 41.1852 41.2236 41.2748 41.3668 41.4700 41.4920 41.5640 41.6121 41.7026 41.7357 41.9069 41.9199 42.0097 42.0459 42.1077 42.1142 42.2139 42.2582 42.3585 42.3945 42.4161 42.5524 42.6248 42.7216 42.7972 42.8734 42.9441 42.9996 43.1248 43.1720 43.2333 43.3037 43.4267 43.5114 43.5639 43.6192 43.7324 43.7680 43.9459 44.0066 44.0780 44.1382 44.2070 44.2961 44.3726 44.4338 44.5211 44.6234 44.7159 44.7805 44.8303 44.9304 44.9858 45.0554 45.1669 45.2153 45.2731 45.3878 45.5164 45.7308 45.7752 45.8797 45.9847 46.0936 46.1506 46.1749 46.3082 46.4883 46.6495 46.7236 46.8394 46.9421 47.0285 47.1501 47.1983 47.3532 47.5654 47.6729 47.7459 47.8939 47.9233 48.0419 48.0813 48.2329 48.3970 48.5221 48.7941 48.9510 49.2568 49.3543 49.4468 49.7336 49.8170 50.1485 50.2025 50.3350 50.5245 50.6407 50.8613 50.9688 51.2717 51.3604 51.4670 51.5620 51.6731 51.7328 51.9301 51.9759 52.2871 52.4897 52.5913 52.6963 52.7811 52.8711 53.1867 53.3298 53.3859 53.6372 53.7718 53.9009 54.0430 54.1507 54.3649 54.4461 54.6151 54.6436 54.7278 54.8067 54.9143 55.2475 55.3542 55.3923 55.5765 55.6732 55.7240 55.8317 55.9671 56.1496 56.2515 56.4049 56.4996 56.5327 56.6609 56.7882 56.8830 56.9139 57.1972 57.2377 57.4642 57.5780 57.6025 57.8184 58.0193 58.1504 58.2364 58.2491 58.3446 58.4774 58.7261 58.7855 58.9334 59.0675 59.1459 59.1681 59.4154 59.5634 59.7037 59.9043 59.9580 60.0348 60.2542 60.3233 60.5327 60.7540 60.9273 61.0232 61.1190 61.2677 61.4556 61.5637 61.7784 61.9628 62.0931 62.1000 62.1166 62.3038 62.3714 62.4345 62.6202 62.8745 62.9408 63.0179 63.2190 63.3725 63.5554 63.7453 63.8671 64.0813 64.3033 64.4205 64.5775 64.8274 64.9017 65.2032 65.3827 65.3903 65.6036 65.8672 65.9415 66.0141 66.5875 66.8176 66.9284 67.2617 67.4130 67.4924 67.5878 67.6442 67.6873 67.8754 68.0405 68.1998 68.3004 68.3667 68.5269 68.6565 68.7121 68.7841 68.8564 68.9323 69.0174 69.1216 69.1746 69.2697 69.3984 69.5069 69.5997 69.6530 69.7228 69.8067 69.9469 69.9967 70.0942 70.1964 70.3273 70.4222 70.4810 70.5103 70.6847 70.8568 70.8901 71.1651 71.2139 71.2412 71.3488 71.5071 71.6092 71.7054 71.7574 71.8978 72.0019 72.0939 72.3693 72.4366 72.6218 72.6415 72.8087 72.9275 73.2105 73.2713 73.2945 73.3727 73.4385 73.6656 73.7109 73.8153 73.9549 74.0980 74.1489 74.1757 74.4862 74.5607 74.7105 74.7896 74.8232 74.9008 74.9847 75.0568 75.1208 75.2799 75.3624 75.5063 75.6508 75.7041 75.9244 75.9981 76.1051 76.1377 76.2235 76.2571 76.3450 76.4636 76.5479 76.6701 76.6951 76.7273 76.7927 76.8961 77.0704 77.1208 77.2515 77.3073 77.4281 77.4943 77.5001 77.5566 77.6596 77.7326 77.7769 77.8782 77.9266 78.0338 78.0906 78.2029 78.2727 78.2982 78.4741 78.5122 78.6402 78.7098 78.7806 78.8818 79.0589 79.1093 79.2142 79.3036 79.3568 79.4381 79.4724 79.5669 79.7217 79.7677 79.8001 79.9579 80.0730 80.0932 80.1292 80.2460 80.3291 80.4497 80.5299 80.5915 80.6708 80.7703 80.7979 80.8915 80.9794 81.0856 81.1496 81.2307 81.3419 81.4028 81.4371 81.5658 81.6298 81.7050 81.8157 81.8605 81.9660 82.0412 82.1173 82.1858 82.3134 82.4435 82.4567 82.6160 82.6655 82.6925 82.7751 82.8237 82.8427 82.8763 83.0761 83.1255 83.2190 83.2977 83.3645 83.4572 83.5264 83.5829 83.7259 83.7485 83.8423 83.8671 83.9233 83.9946 84.0927 84.2000 84.2872 84.3165 84.3813 84.4990 84.5952 84.7566 84.7752 84.9837 85.0181 85.0883 85.1293 85.2517 85.3285 85.3683 85.4336 85.5352 85.5583 85.6368 85.7514 85.7652 85.8180 85.8422 85.9271 85.9793 86.0673 86.1400 86.3007 86.3913 86.4570 86.5516 86.5626 86.6145 86.7075 86.8119 86.8992 86.9816 87.0623 87.1230 87.1844 87.2149 87.3503 87.4500 87.5160 87.5668 87.7304 87.8123 87.8499 87.9273 88.0413 88.0969 88.1651 88.1803 88.3215 88.4424 88.5578 88.6298 88.7492 88.8300 88.9301 88.9500 88.9959 89.0965 89.2669 89.3089 89.4076 89.4621 89.5074 89.5329 89.7425 89.7889 89.9224 89.9988 90.0337 90.0983 90.1819 90.1950 90.3072 90.3416 90.4788 90.5397 90.6476 90.7487 90.7929 90.9047 90.9862 91.0120 91.1083 91.1868 91.2616 91.3364 91.4811 91.5573 91.5983 91.6319 91.7273 91.7661 91.8529 91.9282 92.0041 92.1133 92.1323 92.2245 92.2827 92.3845 92.4260 92.5438 92.5927 92.7286 92.7775 92.8934 92.9307 93.0191 93.0851 93.1899 93.2316 93.4113 93.4446 93.5677 93.6125 93.6615 93.7814 93.9185 93.9838 94.0613 94.0992 94.1221 94.2239 94.2899 94.4516 94.4689 94.5491 94.6295 94.7253 94.8120 94.8940 94.9760 95.0065 95.1047 95.1295 95.2556 95.3545 95.4793 95.5363 95.6735 95.7138 95.7605 95.8634 96.0359 96.0813 96.1735 96.2052 96.3141 96.4118 96.4476 96.4626 96.6130 96.6587 96.7242 96.8589 96.8751 96.9798 97.1645 97.2104 97.2640 97.3479 97.4134 97.5211 97.5510 97.6521 97.8144 97.8470 97.9095 98.0820 98.1117 98.1894 98.3461 98.3860 98.5649 98.6069 98.6963 98.7809 98.8877 98.9409 98.9514 99.1321 99.1571 99.2697 99.3914 99.4815 99.6179 99.7497 99.7960 99.8557 100.0393 100.1764 100.2590 100.3268 100.3915 100.5296 100.6399 100.7345 100.7971 100.8796 100.9468 101.0714 101.1536 101.1928 101.2736 101.3064 101.3920 101.4234 101.5506 101.6094 101.6452 101.7879 101.8188 102.0026 102.0621 102.1631 102.2700 102.3725 102.4748 102.6029 102.7352 102.8833 102.9814 103.0728 103.1355 103.2436 103.3411 103.4955 103.5600 103.6819 103.7568 103.8862 103.9437 103.9822 104.0946 104.1433 104.3215 104.3378 104.5796 104.6764 104.7567 104.8153 104.9299 105.0081 105.0507 105.1296 105.1389 105.1833 105.3044 105.4259 105.5494 105.6897 105.7129 105.8687 105.9283 105.9885 106.0760 106.1676 106.3131 106.3753 106.4568 106.5110 106.6307 106.6637 106.7646 106.9420 106.9930 107.0242 107.1531 107.2188 107.3201 107.5400 107.5733 107.6709 107.7812 107.8208 107.9416 107.9463 108.0888 108.1563 108.2661 108.3103 108.4085 108.4286 108.5569 108.6256 108.6754 108.7739 108.8749 108.9003 109.0567 109.1937 109.2263 109.3337 109.3577 109.4289 109.4851 109.5878 109.6637 109.6991 109.7581 109.8035 109.9190 110.0337 110.1501 110.2513 110.2779 110.3550 110.4180 110.4471 110.6420 110.6536 110.7187 110.8368 110.9563 110.9850 111.0762 111.1883 111.2180 111.2749 111.3782 111.4642 111.5344 111.5498 111.5862 111.6361 111.7891 111.8929 111.9545 112.0354 112.0525 112.1177 112.1815 112.2104 112.3601 112.3954 112.4267 112.4378 112.4642 112.5431 112.6064 112.6750 112.8174 112.8417 112.9406 112.9858 113.0344 113.0595 113.1389 113.2423 113.3755 113.4510 113.5282 113.6296 113.6413 113.7273 113.7907 113.9268 114.0211 114.0493 114.0817 114.1952 114.2911 114.3399 114.3939 114.4498 114.5249 114.5617 114.5869 114.7585 114.8376 114.9303 114.9780 115.0222 115.0595 115.1244 115.1639 115.2165 115.3916 115.4719 115.5630 115.5972 115.6014 115.7132 115.8258 115.9224 115.9629 116.0355 116.0905 116.2460 116.4154 116.5111 116.6184 116.7122 116.8006 116.8302 117.0705 117.1204 117.2279 117.3166 117.3296 117.4846 117.5821 117.7123 117.8309 117.8682 118.0042 118.0722 118.2426 118.3331 118.3664 118.4875 118.6017 118.6711 118.7417 118.8942 118.9261 119.1927 119.2749 119.3004 119.4111 119.5038 119.5915 119.7354 119.7864 119.9106 120.0016 120.0235 120.1543 120.2613 120.4244 120.5817 120.6268 120.7072 120.8130 120.9198 120.9599 121.0882 121.3570 121.4173 121.5139 121.6713 121.7981 122.0002 122.1102 122.2349 122.3935 122.4459 122.5166 122.6829 122.7663 122.9835 123.0442 123.1781 123.3093 123.4852 123.6178 123.6608 123.6935 123.7436 123.9551 124.1180 124.1400 124.2372 124.2879 124.4993 124.5418 124.7200 124.7999 125.0064 125.0209 125.1993 125.3583 125.5759 125.7069 125.7235 125.8579 125.9108 126.0561 126.1143 126.1675 126.2362 126.4018 126.6015 126.6807 126.7529 126.8017 126.9891 127.0271 127.1010 127.2364 127.2839 127.3793 127.4620 127.5084 127.6618 127.7849 127.9209 128.0847 128.1991 128.3297 128.3439 128.4291 128.5506 128.6206 128.7399 128.9035 128.9677 129.1382 129.4231 129.5234 129.8519 129.9853 130.1043 130.1622 130.2876 130.3563 130.4176 130.5033 130.5831 130.6707 130.7016 130.8140 130.9702 131.0431 131.1490 131.2644 131.3673 131.4380 131.5613 131.5888 131.6707 131.8502 132.0902 132.2922 132.4684 132.7478 132.9186 133.0413 133.2165 133.2790 133.4816 133.5976 133.6347 133.6993 133.8831 134.0488 134.1971 134.3303 134.4220 134.5522 134.7254 134.8290 135.0833 135.1458 135.1922 135.4049 135.5520 135.9099 135.9545 136.2353 136.4819 136.5301 136.6354 136.9317 137.0250 137.1604 137.3447 137.6884 137.8855 138.0414 138.1689 138.3100 138.3497 138.6980 138.7895 138.8534 139.0245 139.0881 139.2712 139.3288 139.4273 139.5599 139.6312 139.8599 140.0008 140.0290 140.1385 140.2527 140.3534 140.4422 140.5231 140.7192 140.8143 140.9407 141.0735 141.3251 141.4519 141.5635 141.6834 141.8032 141.8440 141.9769 142.1368 142.1877 142.2536 142.3598 142.3702 142.7102 142.8025 142.8830 143.0838 143.1607 143.2989 143.3920 143.4571 143.5660 143.6241 143.7757 143.8256 143.9351 143.9812 144.0555 144.2912 144.5432 144.5890 144.8464 144.8720 145.0413 145.1608 145.2444 145.2823 145.5912 145.7514 145.8382 145.9099 145.9543 146.0172 146.0916 146.2031 146.2965 146.3320 146.3942 146.4405 146.5161 146.5463 146.6273 146.7897 146.9080 147.0230 147.0803 147.1469 147.2130 147.2329 147.3039 147.5069 147.5811 147.6240 147.7300 147.8501 147.9128 147.9811 148.1947 148.3694 148.4214 148.5174 148.6331 148.7199 148.8077 149.0526 149.2241 149.4056 149.4836 149.6360 149.7587 149.7964 149.9674 150.0264 150.1035 150.5560 150.8882 151.0203 151.0739 151.1996 151.2551 151.2611 151.3989 151.4571 151.5930 151.6676 151.7173 151.8570 151.9241 151.9593 152.0561 152.1844 152.3097 152.3229 152.4326 152.5120 152.5970 152.6926 152.7961 152.9067 152.9197 153.0393 153.1859 153.2933 153.3990 153.6117 153.7977 153.9676 154.0727 154.2081 154.3415 154.4673 154.5831 154.7674 154.7839 154.9097 154.9703 155.0970 155.1382 155.2176 155.4607 155.6244 155.6514 155.8742 155.9183 156.0114 156.1958 156.2642 156.2782 156.3371 156.4290 156.5952 156.7032 156.9692 157.0889 157.1585 157.3529 157.4320 157.5121 157.7113 157.7876 157.9900 158.1404 158.1966 158.3612 158.5906 158.8646 159.3048 159.9407 160.2974 161.0407 161.3528 161.4104 161.8727 162.3762 162.5953 162.6475 162.9833 163.2318 164.0442 165.5065 165.8475 166.6039 166.6647 167.2090 168.3473 168.8574 169.2464 170.7365 172.1382 173.9118 174.5610 175.4484 176.1829 176.8066 177.7490 178.0252 178.6710 179.1371 179.7146 180.5354 181.0584 181.7215 182.0907 182.6282 182.7914 182.9807 183.4934 184.1876 184.5041 184.7143 185.3658 185.8971 186.2699 186.7237 186.9827 187.2629 187.4676 187.5862 187.7010 188.2935 188.8651 189.5227 190.0115 190.6975 190.8105 191.9564 192.4524 193.4944 194.2285 194.9724 195.4641 196.0042 196.4283 196.7226 197.6332 197.9421 198.7220 199.0162 201.3769 202.6652 203.4517 204.1511 205.5617 206.2985 206.8553 207.5128 209.3441 211.6900 211.7809 212.6400 622.3543 623.0365 624.3897 625.2764 626.6125 628.5319 629.2086 630.4882 631.9447 633.4234 634.5560 635.2823 637.6766 638.1160 638.8880 639.6252 640.7158 642.3285 642.9253 643.2795 643.9469 644.1055 644.2387 645.9149 646.1773 646.8510 647.0680 647.2445 648.9757 649.2927 938.7807 1199.3782 1200.5713 1202.8154 1204.1045 1205.7739 1208.6318 1209.1733 1212.6380 3029.8972</array>
                  </list>
               </module>
               <module cmlx:templateRef="mullikenpopulation" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="atomiccharges">
                     <scalar dataType="xsd:double" dictRef="x:chargesum">1.0000000</scalar>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                     <array dataType="xsd:double" dictRef="x:charge" size="93">0.149616 -0.267295 0.208238 -0.039601 0.145055 0.582567 -0.239586 0.127896 0.129660 0.290671 -0.144320 0.111833 0.122806 -0.247575 -0.425755 -0.381972 -0.385296 -0.399354 0.213904 -0.271277 0.128737 0.116337 -0.003174 0.044991 -0.245624 0.092786 0.077056 0.092064 -0.265233 0.089274 0.088764 0.096200 -0.135741 0.165531 0.077736 -0.258201 0.135873 0.094118 0.084748 -0.224792 0.090396 0.128221 0.092243 -0.098697 0.033820 0.062742 -0.263458 0.097971 0.136079 0.098749 -0.225613 0.134014 0.095944 0.072806 0.238483 0.285394 0.142778 -0.223016 0.090784 0.097891 0.090751 -0.359426 0.121938 -0.242394 0.081949 0.094133 0.096718 -0.408172 0.246342 -0.232844 0.089275 0.081959 0.097889 0.009736 0.140671 -0.270658 0.093020 0.063092 0.120515 -0.447203 0.272400 -0.226158 0.109948 0.073774 0.079725 0.054564 -0.251993 0.074661 0.114018 0.089918 0.079887 0.197712 0.245056</array>
                  </module>
               </module>
               <module cmlx:templateRef="loewdin" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                  <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                  <array dataType="xsd:double" dictRef="x:charge" size="93">-0.251689 -0.133287 -0.234702 -0.092696 -0.172056 -0.236713 0.001041 0.024919 0.045020 -0.117995 0.007301 0.041469 0.036024 0.431026 0.162827 0.409289 0.150262 0.324446 -0.133367 0.008432 0.035583 0.047411 -0.100070 0.022222 0.012873 0.020995 0.008811 0.016679 0.018070 0.018497 0.016641 0.017304 -0.005056 0.039720 -0.095107 0.030626 0.034660 0.024907 0.016774 0.031033 0.026252 0.034125 0.024879 0.001591 0.028394 -0.090082 0.029972 0.027097 0.034606 0.019179 0.029299 0.034099 0.024941 0.023469 -0.167675 0.211942 -0.186510 0.009931 0.018451 0.015483 0.023581 0.349528 -0.199421 0.008694 0.015293 0.015370 0.021926 0.332318 -0.155224 0.005509 0.022581 0.010931 0.016746 0.016987 -0.192910 0.015177 0.018640 0.013577 0.027622 0.329820 -0.181747 0.001382 0.022697 0.008354 0.013444 0.018901 0.012177 0.015611 0.024275 0.014641 0.015929 -0.124076 -0.169899</array>
               </module>
               <module cmlx:templateRef="mayer" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="mayercharges">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="93">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</array>
                     <array dataType="xsd:string" dictRef="cc:elementType" size="93">C C C C C C C H H C C H H O O O O O H C H H C H C H H H C H H H C H C C H H H C H H H C H C C H H H C H H H H Ag C C H H H O C C H H H O H C H H H H C C H H H O H C H H H H C H H H H H H</array>
                     <array dataType="xsd:double" dictRef="o:na" size="93">5.8504 6.2673 5.7918 6.0396 5.8549 5.4174 6.2396 0.8721 0.8703 5.7093 6.1443 0.8882 0.8772 8.2476 8.4258 8.3820 8.3853 8.3994 0.7861 6.2713 0.8713 0.8837 6.0032 0.9550 6.2456 0.9072 0.9229 0.9079 6.2652 0.9107 0.9112 0.9038 6.1357 0.8345 5.9223 6.2582 0.8641 0.9059 0.9153 6.2248 0.9096 0.8718 0.9078 6.0987 0.9662 5.9373 6.2635 0.9020 0.8639 0.9013 6.2256 0.8660 0.9041 0.9272 0.7615 18.7146 5.8572 6.2230 0.9092 0.9021 0.9092 8.3594 5.8781 6.2424 0.9181 0.9059 0.9033 8.4082 0.7537 6.2328 0.9107 0.9180 0.9021 0.9903 5.8593 6.2707 0.9070 0.9369 0.8795 8.4472 0.7276 6.2262 0.8901 0.9262 0.9203 0.9454 6.2520 0.9253 0.8860 0.9101 0.9201 0.8023 0.7549</array>
                     <array dataType="xsd:double" dictRef="o:za" size="93">6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 8.0000 8.0000 8.0000 8.0000 8.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 19.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000</array>
                     <array dataType="xsd:double" dictRef="o:qa" size="93">0.1496 -0.2673 0.2082 -0.0396 0.1451 0.5826 -0.2396 0.1279 0.1297 0.2907 -0.1443 0.1118 0.1228 -0.2476 -0.4258 -0.3820 -0.3853 -0.3994 0.2139 -0.2713 0.1287 0.1163 -0.0032 0.0450 -0.2456 0.0928 0.0771 0.0921 -0.2652 0.0893 0.0888 0.0962 -0.1357 0.1655 0.0777 -0.2582 0.1359 0.0941 0.0847 -0.2248 0.0904 0.1282 0.0922 -0.0987 0.0338 0.0627 -0.2635 0.0980 0.1361 0.0987 -0.2256 0.1340 0.0959 0.0728 0.2385 0.2854 0.1428 -0.2230 0.0908 0.0979 0.0908 -0.3594 0.1219 -0.2424 0.0819 0.0941 0.0967 -0.4082 0.2463 -0.2328 0.0893 0.0820 0.0979 0.0097 0.1407 -0.2707 0.0930 0.0631 0.1205 -0.4472 0.2724 -0.2262 0.1099 0.0738 0.0797 0.0546 -0.2520 0.0747 0.1140 0.0899 0.0799 0.1977 0.2451</array>
                     <array dataType="xsd:double" dictRef="o:va" size="93">4.0492 3.4629 4.0563 3.5794 3.7145 3.6030 3.9449 1.0113 1.0277 3.8701 3.8199 1.0248 1.0249 2.3141 2.0893 2.0947 2.0956 2.0513 1.0655 3.9465 0.9840 1.0256 3.8751 1.0180 3.9192 1.0091 1.0112 1.0059 3.9452 1.0045 1.0071 1.0050 3.7146 1.0259 3.6556 3.9551 0.9998 1.0030 1.0184 3.9474 1.0077 0.9988 1.0024 3.5878 1.1401 3.6515 3.9610 1.0010 0.9964 1.0012 3.9340 1.0002 1.0053 1.0120 1.1022 1.4634 3.8422 3.9531 1.0091 1.0040 1.0099 2.0551 3.9173 3.9476 1.0086 1.0080 1.0122 2.0076 1.0341 3.9452 1.0096 1.0252 1.0143 1.0268 3.8090 3.9362 1.0001 1.0069 1.0156 1.9668 1.0474 3.8609 1.0150 1.0086 1.0226 0.9930 3.9518 1.0032 1.0148 1.0083 0.9863 1.0361 1.0880</array>
                     <array dataType="xsd:double" dictRef="o:bva" size="93">4.0492 3.4629 4.0563 3.5794 3.7145 3.6030 3.9449 1.0113 1.0277 3.8701 3.8199 1.0248 1.0249 2.3141 2.0893 2.0947 2.0956 2.0513 1.0655 3.9465 0.9840 1.0256 3.8751 1.0180 3.9192 1.0091 1.0112 1.0059 3.9452 1.0045 1.0071 1.0050 3.7146 1.0259 3.6556 3.9551 0.9998 1.0030 1.0184 3.9474 1.0077 0.9988 1.0024 3.5878 1.1401 3.6515 3.9610 1.0010 0.9964 1.0012 3.9340 1.0002 1.0053 1.0120 1.1022 1.4634 3.8422 3.9531 1.0091 1.0040 1.0099 2.0551 3.9173 3.9476 1.0086 1.0080 1.0122 2.0076 1.0341 3.9452 1.0096 1.0252 1.0143 1.0268 3.8090 3.9362 1.0001 1.0069 1.0156 1.9668 1.0474 3.8609 1.0150 1.0086 1.0226 0.9930 3.9518 1.0032 1.0148 1.0083 0.9863 1.0361 1.0880</array>
                     <array dataType="xsd:double" dictRef="o:fa" size="93">-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 -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="97">1.0978 0.8369 1.8959 1.1206 1.3382 1.0881 1.7756 1.6362 0.8500 0.9135 1.0766 1.0721 0.8215 1.0333 0.9773 0.9687 0.9457 1.4160 0.9904 1.0027 0.9033 0.8377 0.2136 0.8598 0.9377 1.0041 0.9697 0.9583 1.0105 0.9541 0.9539 0.9834 0.9835 0.9954 0.9836 0.9942 0.9959 1.0108 1.3832 0.3497 1.0069 0.9923 0.2673 0.9743 0.9914 0.9876 0.9906 0.9741 0.9867 1.0144 1.4978 0.1924 0.9952 0.9852 0.1699 0.9860 0.9771 0.9935 0.9725 0.9936 0.9880 0.1760 0.9927 0.7921 0.9888 0.9920 0.9779 0.9900 0.9863 0.9942 0.1947 0.9853 0.9064 0.9552 0.9978 0.9753 0.9942 0.9907 0.9266 0.1173 0.9887 0.9821 0.9804 0.9513 0.8612 0.9605 0.9971 0.9876 0.9889 0.9935 0.8829 0.9883 0.9870 0.9854 0.9877 0.9919 0.9936</array>
                     <matrix cols="2" dataType="xsd:integer" dictRef="x:serial" rows="97">0 1 0 5 0 16 1 2 1 9 2 3 2 14 3 4 3 6 4 5 4 15 5 17 5 19 6 7 6 8 6 32 9 10 9 13 10 11 10 12 10 22 13 54 14 54 15 92 17 18 19 20 19 21 19 43 22 23 22 24 22 28 24 25 24 26 24 27 28 29 28 30 28 31 32 33 32 34 32 55 34 35 34 39 34 55 35 36 35 37 35 38 39 40 39 41 39 42 43 44 43 45 43 55 45 46 45 50 45 55 46 47 46 48 46 49 50 51 50 52 50 53 55 79 56 57 56 61 56 69 56 73 57 58 57 59 57 60 61 91 61 92 62 63 62 67 62 81 62 85 63 64 63 65 63 66 67 68 67 80 69 70 69 71 69 72 74 75 74 79 74 86 74 90 75 76 75 77 75 78 79 80 81 82 81 83 81 84 86 87 86 88 86 89</matrix>
                  </module>
               </module>
               <module cmlx:templateRef="dftd3" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:dispcorr" units="nonsi:hartree">-0.069677337</scalar>
               </module>
               <module cmlx:templateRef="finalspenergy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:energy">-1924.676412208280</scalar>
               </module>
               <module cmlx:templateRef="electricproperties" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="cc:dipole" size="9">115.03543 -117.08372 -2.04829 11.69693 -11.25160 0.44533 -21.90190 20.42513 -1.47676</array>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:au">2.56411</scalar>
                  <scalar dataType="xsd:double" dictRef="o:magnitude" units="nonsi2:debye">6.51745</scalar>
               </module>
               <module cmlx:templateRef="thermochemistry" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.15</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:totalmass">650.62</scalar>
               </module>
               <module cmlx:templateRef="innerenergy" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="contributions">
                     <scalar dataType="xsd:double" dictRef="o:electronic" units="nonsi:hartree">-1924.67641221</scalar>
                     <scalar dataType="xsd:double" dictRef="o:zeropoint" units="nonsi:hartree">0.81452580</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalvibcorrection"
                             units="nonsi:hartree">0.04784526</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermalrotcorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltrasncorrection"
                             units="nonsi:hartree">0.00141627</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:thermaltotal"
                             units="nonsi:hartree">-1923.81120861</scalar>
                  </module>
                  <module cmlx:templateRef="corrections">
                     <scalar dataType="xsd:double" dictRef="o:thermalcorr" units="nonsi:hartree">0.05067780</scalar>
                     <scalar dataType="xsd:double"
                             dictRef="o:nonthermalcorr"
                             units="nonsi:hartree">0.81452580</scalar>
                     <scalar dataType="xsd:double" dictRef="o:totalcorr" units="nonsi:hartree">0.86520360</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="enthalpy" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double" dictRef="o:totalfree" units="nonsi:hartree">-1923.81120861</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:thermalcorrenthalpy"
                          units="nonsi:hartree">0.00094421</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1923.81026440</scalar>
               </module>
               <module cmlx:templateRef="gibbs" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:double"
                          dictRef="o:totalenthalpy"
                          units="nonsi:hartree">-1923.81026440</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:totalentropycorr"
                          units="nonsi:hartree">-0.12717374</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsenthalpy"
                          units="nonsi:hartree">-1923.93743814</scalar>
                  <scalar dataType="xsd:double"
                          dictRef="o:gibbsminuselec"
                          units="nonsi:hartree">0.73897406</scalar>
               </module>
            </module>
         </module>
      </module>
   </module>
</module>
