<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.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">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234444</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.96621"
                        y3="-1.28435"
                        z3="2.06693"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.46741"
                        y3="1.29871"
                        z3="2.41332"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.3281"
                        y3="0.64912"
                        z3="3.18574"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.92082"
                        y3="-2.31005"
                        z3="0.53277"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.85289"
                        y3="-1.88154"
                        z3="1.26467"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.72133"
                        y3="-0.87248"
                        z3="1.38551"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.35113"
                        y3="-2.10038"
                        z3="-0.13859"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.15729"
                        y3="0.18957"
                        z3="2.0952"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.59662"
                        y3="-0.04509"
                        z3="2.53812"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.61584"
                        y3="-1.16459"
                        z3="0.81469"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.55115"
                        y3="-1.53059"
                        z3="-0.58176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.59516"
                        y3="-2.90902"
                        z3="-1.00116"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.99168"
                        y3="-1.76545"
                        z3="-1.8878"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.03951"
                        y3="-3.13716"
                        z3="-2.30491"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.52521"
                        y3="-0.01618"
                        z3="0.62114"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.23733"
                        y3="-2.56639"
                        z3="-2.75011"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.75129"
                        y3="-0.18917"
                        z3="0.1018"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.7145"
                        y3="0.89735"
                        z3="-0.12663"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.78722"
                        y3="2.00409"
                        z3="0.73565"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.58798"
                        y3="0.81784"
                        z3="-1.22675"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.71812"
                        y3="3.01865"
                        z3="0.49714"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.5097"
                        y3="1.83899"
                        z3="-1.46439"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.57734"
                        y3="2.93977"
                        z3="-0.60291"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.6320"
                        y3="-2.83631"
                        z3="1.79628"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.14673"
                        y3="-0.91686"
                        z3="0.09597"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.65385"
                        y3="-3.3497"
                        z3="-0.65559"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.92601"
                        y3="-1.32361"
                        z3="-2.23074"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.45109"
                        y3="-3.76218"
                        z3="-2.97524"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.14547"
                        y3="0.96652"
                        z3="0.91264"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.58184"
                        y3="-2.74779"
                        z3="-3.76686"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.0909"
                        y3="-1.19425"
                        z3="-0.19249"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.02747"
                        y3="1.92075"
                        z3="2.97662"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.1229"
                        y3="2.06764"
                        z3="1.59715"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.54123"
                        y3="-0.03796"
                        z3="-1.89955"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.77304"
                        y3="3.8729"
                        z3="1.17061"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.17934"
                        y3="1.77716"
                        z3="-2.32129"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.2999"
                        y3="3.73302"
                        z3="-0.78879"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <formula concise="C19H14O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2008999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H14O4/c20-15(12-11-13-7-3-1-4-8-13)16-17(21)19(22)23-18(16)14-9-5-2-6-10-14/h1-12,18,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,13,14,19,20,11,12,17,15,18,7,10,6,8,5,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1,22.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s1s3s8;s4s6;s7;s7;s11;s12;s10;s13s14;s15;s17;s18;s18;s19;s20;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11485.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000234444.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234444</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 4 5 5 5 6 6 7 7 8 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 9 8 32 9 10 6 7 24 8 10 11 12 9 15 13 25 14 26 16 27 16 28 17 29 30 18 31 19 20 21 33 22 34 23 35 23 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.4966 1.3764 1.3444 1.0089 1.1985 1.2184 1.5209 1.5051 1.1149 1.3497 1.483 1.4004 1.4034 1.5241 1.4776 1.3982 1.0912 1.3962 1.0953 1.3979 1.0889 1.3996 1.0891 1.3427 1.0931 1.0887 1.4699 1.101 1.4049 1.407 1.3974 1.0897 1.396 1.0896 1.3981 1.0892 1.3994 1.0893 1.089</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">5 8 1 1 1 6 6 7 5 5 8 5 5 11 2 2 6 1 1 3 4 4 6 7 7 13 7 7 14 11 11 16 12 12 16 10 10 17 13 13 14 15 15 18 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 32 6 7 24 7 24 24 8 10 10 11 12 12 6 9 9 3 8 8 6 15 15 13 25 25 14 26 26 16 27 27 16 28 28 17 29 29 14 30 30 18 31 31 19 20 20 21 33 33 22 34 34 23 35 35 23 36 36 22 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">110.0624 110.8504 104.2487 108.1525 103.5036 114.6346 112.5122 112.6834 108.8761 120.6359 130.4392 121.3032 118.5887 120.1023 127.4359 122.8792 109.6757 122.8627 107.0212 130.1085 119.9961 123.1143 116.8893 119.8182 120.0006 120.1755 119.7803 120.0575 120.1583 120.1601 119.759 120.0808 120.1852 119.7725 120.0423 120.8313 116.7424 122.4245 119.953 120.0516 119.9953 124.281 120.1772 115.5398 121.3901 119.1153 119.4923 120.1103 119.974 119.9133 120.1104 120.0368 119.8513 120.1812 119.8332 119.9856 120.166 119.8875 119.9464 119.9364 120.0656 119.998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="91">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">9 9 9 5 5 32 32 1 1 7 7 24 24 1 1 6 6 24 24 5 5 10 10 5 5 8 8 5 5 12 12 5 5 11 11 2 2 6 6 4 4 6 6 7 7 25 25 7 7 26 26 11 11 27 27 12 12 28 28 10 10 29 29 15 15 31 31 17 17 20 20 17 17 19 19 18 18 33 33 18 18 34 34 19 19 35 35 20 20 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">5 5 5 9 9 8 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">6 7 24 3 8 6 9 8 10 8 10 8 10 11 12 11 12 11 12 2 9 2 9 4 15 4 15 13 25 13 25 14 26 14 26 1 3 1 3 17 29 17 29 16 27 16 27 16 28 16 28 14 30 14 30 13 30 13 30 18 31 18 31 19 20 19 20 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">3.4457 -118.9555 121.3015 178.3831 -2.5293 -178.201 0.5743 -3.0842 174.6298 114.9547 -67.3313 -114.5559 63.1581 12.6944 -166.4272 -103.1104 77.768 126.4838 -52.6379 -179.4087 1.6836 3.1758 -175.7319 -17.5135 162.6944 159.6441 -20.148 -179.349 -0.214 -0.2405 178.8945 179.5046 -1.2121 0.372 179.6554 -178.457 0.5409 0.5102 179.5082 0.6573 -179.8181 -179.5576 -0.0331 -0.0113 179.8717 -179.1448 0.7382 -0.2521 179.8053 -179.5347 0.5227 0.1312 -179.977 -179.7514 0.1404 0.0013 -179.8906 179.9437 0.0518 179.83 0.3742 0.333 -179.1228 33.9642 -146.5833 -146.5572 32.8953 179.6618 0.2116 0.2112 -179.2389 179.9061 0.3601 -0.6308 179.8232 0.2521 -179.7788 179.7026 -0.3283 0.5883 -179.5592 -179.8648 -0.0123 -0.2983 179.8046 179.7325 -0.1646 -0.1227 179.7745 -179.9751 -0.0779</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 11557 LenP2D= 36595.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 258 RedAO= T EigKep= 9.13D-04 NBF= 258</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 19 out of a maximum of 202</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00106 0.00445 0.00858 0.01021 0.01066 0.01356 0.01477 0.01643 0.01758 0.01926 0.02001 0.02035 0.02060 0.02066 0.02073 0.02090 0.02102 0.02103 0.02108 0.02112 0.02113 0.02114 0.02119 0.02122 0.02123 0.02127 0.02159 0.02296 0.02573 0.02811 0.04670 0.04827 0.05227 0.06548 0.08985 0.14842 0.15496 0.15827 0.15995 0.15999 0.16000 0.16000 0.16001 0.16001 0.16006 0.16036 0.16038 0.16146 0.16350 0.19581 0.21230 0.21942 0.21999 0.22005 0.22134 0.22242 0.22753 0.23490 0.23656 0.24308 0.24708 0.24915 0.25175 0.25483 0.26493 0.27507 0.28927 0.30070 0.32178 0.32535 0.33162 0.33606 0.34200 0.34480 0.34697 0.34856 0.34871 0.34899 0.34910 0.34918 0.34933 0.34955 0.35022 0.35143 0.35283 0.35708 0.41063 0.41388 0.41666 0.41903 0.43167 0.45027 0.45355 0.45674 0.45858 0.45920 0.46189 0.46302 0.46603 0.47991 0.54505 0.55924 0.57196 0.81731 1.01416</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.62081443D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00167354 0.00000193 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000117 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.88942 2.62917 2.59690 1.88989 2.36445 2.42093 2.88710 2.86915 2.08590 2.58908 2.79883 2.67698 2.67172 2.82452 2.79442 2.66561 2.07204 2.66860 2.07122 2.67427 2.07033 2.67082 2.06989 2.59331 2.06891 2.07057 2.76966 2.07990 2.69761 2.69469 2.65923 2.06995 2.66393 2.07269 2.67915 2.07027 2.67277 2.06976 2.07031 1.89334 1.88765 1.82130 1.90458 1.83969 2.02414 1.93722 1.92482 1.88843 2.09414 2.29879 2.10663 2.08927 2.08726 2.28824 2.06643 1.92825 2.20434 1.89273 2.18604 2.06913 2.15260 2.06140 2.09750 2.09521 2.09046 2.09923 2.08855 2.09527 2.09614 2.09308 2.09397 2.09501 2.09278 2.09539 2.10465 2.04633 2.13221 2.09121 2.09564 2.09633 2.22317 2.02459 2.03543 2.14948 2.06877 2.06494 2.10528 2.09233 2.08557 2.11265 2.07703 2.09350 2.10050 2.09163 2.09106 2.09312 2.09413 2.09593 2.08988 2.09564 2.09767 0.03064 -2.14329 2.07282 3.14004 -0.01471 -3.10478 0.00988 -0.03619 3.04768 2.05918 -1.14014 -2.00970 1.07417 1.09680 -2.03686 -0.95288 2.19665 3.10981 -0.02385 -3.13797 0.02891 0.07062 -3.04569 -0.10174 3.05082 2.96637 -0.16426 -3.12886 0.00742 0.00481 3.14109 3.13442 -0.02502 0.00067 3.12442 -3.12915 -0.00054 -0.00921 3.11940 0.02276 -3.11771 -3.13037 0.01235 -0.00611 3.13631 3.14078 0.00002 -0.00485 3.13508 -3.12853 0.01140 0.00191 -3.13827 -3.14051 0.00249 0.00356 -3.13944 -3.13637 0.00381 -3.14111 0.00159 -0.00071 -3.14119 0.01129 -3.13179 -3.13142 0.00869 3.14046 0.00048 0.00035 -3.13964 -3.14084 0.00109 -0.00065 3.14127 0.00013 -3.14098 3.14011 -0.00099 0.00048 -3.14119 -3.14144 0.00007 -0.00031 3.14154 3.14080 -0.00054 0.00000 3.14134 -3.14151 -0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00019 -0.00005 -0.00002 0.00000 0.00001 -0.00001 -0.00005 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00002 -0.00005 -0.00009 0.00008 0.00006 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00005 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00011 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00008 0.00008 0.00005 0.00004 0.00018 0.00017 0.00238 0.00251 0.00240 0.00253 0.00224 0.00237 -0.00007 -0.00008 -0.00007 -0.00007 0.00007 0.00009 0.00007 0.00009 0.00019 0.00032 0.00006 0.00019 -0.00017 -0.00010 -0.00005 0.00002 0.00004 0.00006 0.00004 0.00006 0.00009 0.00007 0.00007 0.00004 -0.00003 0.00000 -0.00016 -0.00013 0.00000 0.00000 -0.00007 -0.00007 -0.00002 0.00002 -0.00005 -0.00001 0.00003 -0.00001 0.00003 -0.00001 -0.00006 -0.00001 -0.00003 0.00002 -0.00012 -0.00011 -0.00016 -0.00016 -0.00002 -0.00003 -0.00003 -0.00004 0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00016 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00005 -0.00006 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00002 -0.00001 -0.00003 -0.00008 0.00007 0.00003 0.00000 0.00002 -0.00004 0.00002 -0.00004 0.00005 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00013 -0.00007 0.00001 0.00001 0.00001 0.00000 0.00010 0.00010 0.00010 0.00010 0.00019 0.00019 0.00242 0.00255 0.00240 0.00253 0.00230 0.00243 -0.00011 -0.00010 -0.00010 -0.00010 0.00011 0.00007 0.00010 0.00006 0.00020 0.00033 0.00008 0.00021 -0.00018 -0.00012 -0.00005 0.00001 0.00007 0.00007 0.00006 0.00006 0.00010 0.00002 0.00014 0.00006 -0.00004 0.00001 -0.00017 -0.00013 -0.00002 -0.00001 -0.00007 -0.00006 -0.00003 0.00005 -0.00007 0.00000 0.00005 -0.00002 0.00005 -0.00003 -0.00009 -0.00001 -0.00001 0.00007 -0.00002 0.00001 -0.00011 -0.00008 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.88958 2.62916 2.59691 1.88989 2.36446 2.42091 2.88704 2.86909 2.08591 2.58907 2.79884 2.67699 2.67169 2.82451 2.79442 2.66560 2.07205 2.66861 2.07124 2.67428 2.07033 2.67081 2.06989 2.59331 2.06892 2.07057 2.76966 2.07990 2.69761 2.69469 2.65923 2.06995 2.66393 2.07269 2.67915 2.07027 2.67277 2.06976 2.07031 1.89330 1.88762 1.82129 1.90455 1.83961 2.02422 1.93725 1.92482 1.88845 2.09410 2.29880 2.10659 2.08932 2.08725 2.28824 2.06642 1.92827 2.20435 1.89275 2.18601 2.06914 2.15261 2.06138 2.09751 2.09518 2.09048 2.09925 2.08855 2.09525 2.09613 2.09309 2.09396 2.09500 2.09280 2.09538 2.10465 2.04633 2.13221 2.09122 2.09564 2.09633 2.22317 2.02459 2.03543 2.14948 2.06877 2.06494 2.10528 2.09233 2.08557 2.11265 2.07704 2.09349 2.10050 2.09162 2.09106 2.09312 2.09413 2.09593 2.08988 2.09564 2.09767 0.03057 -2.14342 2.07275 3.14005 -0.01470 -3.10478 0.00988 -0.03608 3.04778 2.05928 -1.14005 -2.00950 1.07436 1.09922 -2.03431 -0.95047 2.19918 3.11211 -0.02142 -3.13808 0.02881 0.07051 -3.04578 -0.10163 3.05089 2.96647 -0.16419 -3.12866 0.00775 0.00489 3.14130 3.13424 -0.02514 0.00062 3.12442 -3.12908 -0.00047 -0.00915 3.11946 0.02286 -3.11769 -3.13023 0.01241 -0.00615 3.13632 3.14061 -0.00010 -0.00487 3.13507 -3.12860 0.01134 0.00189 -3.13823 -3.14058 0.00249 0.00361 -3.13946 -3.13633 0.00379 -3.14120 0.00158 -0.00071 -3.14111 0.01127 -3.13178 -3.13153 0.00861 3.14046 0.00049 0.00032 -3.13965 -3.14085 0.00108 -0.00064 3.14129 0.00014 -3.14097 3.14013 -0.00098 0.00048 -3.14119 -3.14145 0.00006 -0.00031 3.14153 3.14080 -0.00054 0.00000 3.14134 -3.14151 -0.00017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000011 0.000002 0.009355 0.001674</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.936709e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 2 2 3 4 5 5 5 6 6 7 7 8 10 11 11 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">5 9 8 32 9 10 6 7 24 8 10 11 12 9 15 13 25 14 26 16 27 16 28 17 29 30 18 31 19 20 21 33 22 34 23 35 23 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.529 1.3913 1.3742 1.0001 1.2512 1.2811 1.5278 1.5183 1.1038 1.3701 1.4811 1.4166 1.4138 1.4947 1.4787 1.4106 1.0965 1.4122 1.096 1.4152 1.0956 1.4133 1.0953 1.3723 1.0948 1.0957 1.4656 1.1006 1.4275 1.426 1.4072 1.0954 1.4097 1.0968 1.4177 1.0955 1.4144 1.0953 1.0956</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">5 8 1 1 1 6 6 7 5 5 8 5 5 11 2 2 6 1 1 3 4 4 6 7 7 13 7 7 14 11 11 16 12 12 16 10 10 17 13 13 14 15 15 18 17 17 19 18 18 21 18 18 22 19 19 23 20 20 23 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">9 32 6 7 24 7 24 24 8 10 10 11 12 12 6 9 9 3 8 8 6 15 15 13 25 25 14 26 26 16 27 27 16 28 28 17 29 29 14 30 30 18 31 31 19 20 20 21 33 33 22 34 34 23 35 35 23 36 36 22 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">108.4803 108.1541 104.3525 109.1246 105.4066 115.9749 110.9944 110.2843 108.1989 119.9851 131.7107 120.7009 119.7065 119.591 131.1066 118.3979 110.4808 126.2991 108.4456 125.2506 118.5524 123.3349 118.1096 120.1781 120.0466 119.7746 120.277 119.6651 120.0499 120.0997 119.9244 119.9759 120.0355 119.9076 120.0568 120.5874 117.246 122.1667 119.8174 120.0716 120.111 127.3782 116.0003 116.6215 123.1561 118.5315 118.3124 120.6237 119.8818 119.4945 121.0461 119.0053 119.9486 120.3497 119.8413 119.809 119.9271 119.985 120.0879 119.7411 120.0712 120.1877</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">9 9 9 5 5 32 32 1 1 7 7 24 24 1 1 6 6 24 24 5 5 10 10 5 5 8 8 5 5 12 12 5 5 11 11 2 2 6 6 4 4 6 6 7 7 25 25 7 7 26 26 11 11 27 27 12 12 28 28 10 10 29 29 15 15 31 31 17 17 20 20 17 17 19 19 18 18 33 33 18 18 34 34 19 19 35 35 20 20 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">5 5 5 9 9 8 8 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">6 7 24 3 8 6 9 8 10 8 10 8 10 11 12 11 12 11 12 2 9 2 9 4 15 4 15 13 25 13 25 14 26 14 26 1 3 1 3 17 29 17 29 16 27 16 27 16 28 16 28 14 30 14 30 13 30 13 30 18 31 18 31 19 20 19 20 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 22 37 22 37 21 37 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">1.7556 -122.8013 118.7636 179.9109 -0.8428 -177.8909 0.566 -2.0733 174.6191 117.9821 -65.3254 -115.1471 61.5454 62.8421 -116.7035 -54.5958 125.8585 178.179 -1.3666 -179.7924 1.6565 4.046 -174.5051 -5.8292 174.7993 169.9603 -9.4112 -179.2705 0.425 0.2757 179.9712 179.5891 -1.4333 0.0384 179.016 -179.2869 -0.0308 -0.528 178.7282 1.3038 -178.6316 -179.357 0.7076 -0.3502 179.6975 179.9536 0.0012 -0.278 179.6269 -179.2517 0.6533 0.1097 -179.8098 -179.938 0.1425 0.2038 -179.8767 -179.701 0.2184 -179.9726 0.0911 -0.0404 -179.9767 0.6467 -179.4382 -179.4173 0.4978 179.935 0.0274 0.0198 -179.8878 -179.9566 0.0624 -0.0374 179.9816 0.0073 -179.9647 179.9153 -0.0567 0.0277 -179.977 -179.9915 0.0038 -0.0176 179.9969 179.9544 -0.0311 0.0002 179.9857 -179.9951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.966214"
                                 y3="-1.284345"
                                 z3="2.066926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.467414"
                                 y3="1.29871"
                                 z3="2.413315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.328104"
                                 y3="0.649119"
                                 z3="3.185737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.920821"
                                 y3="-2.310048"
                                 z3="0.532771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.852885"
                                 y3="-1.881539"
                                 z3="1.264671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.721333"
                                 y3="-0.872479"
                                 z3="1.385508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.351126"
                                 y3="-2.100376"
                                 z3="-0.138587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.157287"
                                 y3="0.189565"
                                 z3="2.095201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.596621"
                                 y3="-0.045087"
                                 z3="2.53812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.615839"
                                 y3="-1.164588"
                                 z3="0.814694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.551148"
                                 y3="-1.530594"
                                 z3="-0.581757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.595159"
                                 y3="-2.909023"
                                 z3="-1.001155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.99168"
                                 y3="-1.765445"
                                 z3="-1.8878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.03951"
                                 y3="-3.13716"
                                 z3="-2.304912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.525214"
                                 y3="-0.016182"
                                 z3="0.621142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.23733"
                                 y3="-2.566386"
                                 z3="-2.750111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.75129"
                                 y3="-0.189173"
                                 z3="0.1018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.714503"
                                 y3="0.897353"
                                 z3="-0.126628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.787216"
                                 y3="2.004093"
                                 z3="0.735651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.587985"
                                 y3="0.817835"
                                 z3="-1.226749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.718121"
                                 y3="3.018653"
                                 z3="0.497141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.509696"
                                 y3="1.838985"
                                 z3="-1.464385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.57734"
                                 y3="2.939772"
                                 z3="-0.602909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.6320"
                                 y3="-2.836309"
                                 z3="1.796283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.146734"
                                 y3="-0.916856"
                                 z3="0.095968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.653849"
                                 y3="-3.349704"
                                 z3="-0.655593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.926014"
                                 y3="-1.323614"
                                 z3="-2.230737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.451093"
                                 y3="-3.762179"
                                 z3="-2.975243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.14547"
                                 y3="0.966517"
                                 z3="0.912644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.581836"
                                 y3="-2.747788"
                                 z3="-3.766861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.090904"
                                 y3="-1.194249"
                                 z3="-0.192493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.027467"
                                 y3="1.920754"
                                 z3="2.976618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.122899"
                                 y3="2.067639"
                                 z3="1.597148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.541227"
                                 y3="-0.037957"
                                 z3="-1.899547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.773043"
                                 y3="3.872901"
                                 z3="1.170608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.179339"
                                 y3="1.777163"
                                 z3="-2.321287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.2999"
                                 y3="3.733022"
                                 z3="-0.788793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14O4/c20-15(12-11-13-7-3-1-4-8-13)16-17(21)19(22)23-18(16)14-9-5-2-6-10-14/h1-12,18,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,13,14,19,20,11,12,17,15,18,7,10,6,8,5,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1,22.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s1s3s8;s4s6;s7;s7;s11;s12;s10;s13s14;s15;s17;s18;s18;s19;s20;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.610562 0.000000 2.262959 3.033505 0.000000 4.302876 4.299625 5.817926 0.000000 1.496581 3.654162 3.502998 2.900473 0.000000 2.381902 2.415559 3.514447 2.343168 1.520925 0.000000 2.430746 4.649125 4.423272 3.346688 1.505080 2.546924 0.000000 2.333544 1.344367 2.472429 3.606631 2.337329 1.349688 3.414512 0.000000 1.376366 2.520891 1.198498 4.639383 2.355286 2.351552 3.383673 1.524113 0.000000 3.796516 3.129994 4.946318 1.218431 2.609808 1.482965 3.253817 2.572432 3.813578 0.000000 2.723657 5.146342 4.358315 4.674209 2.533092 3.508718 1.400394 3.981912 3.584897 4.409968 0.000000 3.732625 5.534928 5.761383 3.006968 2.501222 3.256876 1.403360 4.402318 4.661708 3.350951 2.429373 0.000000 4.113745 6.348944 5.657847 5.503492 3.811298 4.712441 2.421434 5.264992 4.949201 5.375289 1.398203 2.799504 0.000000 4.837837 6.664090 6.792909 4.183314 3.788580 4.526099 2.421774 5.586270 5.772889 4.546852 2.799173 1.396165 2.422097 0.000000 4.885842 2.985195 5.529418 2.373799 3.912191 2.522791 4.466214 3.067734 4.545895 1.477586 5.432298 4.553801 6.307997 5.568622 0.000000 4.992092 7.019428 6.751445 5.304078 4.301648 5.128636 2.796888 5.949697 5.893458 5.433211 2.423449 2.423422 1.397902 1.399556 6.367944 0.000000 6.144182 4.232842 6.868219 2.834513 5.041309 3.764827 5.453910 4.403869 5.878483 2.453529 6.479767 5.244589 7.204914 6.118387 1.342723 7.046141 0.000000 7.362300 4.909259 7.786636 4.304287 6.376030 5.009541 6.765972 5.401095 6.915154 3.839193 7.674096 6.591343 8.341311 7.357369 2.487306 8.198057 1.469863 0.000000 7.628560 4.627526 7.646349 5.183550 6.869406 5.387392 7.435738 5.439577 6.942723 4.483795 8.251131 7.491673 9.033445 8.344354 3.035008 9.076567 2.507055 1.404879 0.000000 8.504903 6.248069 9.064379 5.131048 7.414756 6.153853 7.606005 6.666200 8.157048 4.886250 8.495682 7.222993 8.984485 7.792824 3.672989 8.660782 2.480435 1.406968 2.428879 0.000000 8.945894 5.789620 8.808233 6.543379 8.232807 6.746685 8.751163 6.714012 8.188867 5.867628 9.499499 8.788614 10.219402 9.560916 4.406842 10.248244 3.783499 2.428220 1.397427 2.798630 0.000000 9.698783 7.145229 10.057143 6.500837 8.688938 7.368830 8.892065 7.735625 9.234833 6.177822 9.707316 8.557869 10.170907 9.080695 4.864891 9.877796 3.764992 2.428782 2.798992 1.395983 2.421940 0.000000 9.897651 6.951960 9.945243 7.108695 9.052134 7.626293 9.406341 7.758778 9.251437 6.593319 10.164345 9.263463 10.740398 9.891528 5.162915 10.612571 4.274748 2.805081 2.423176 2.422935 1.398066 1.399446 0.000000 2.064453 4.339974 4.117713 2.896603 1.114893 2.203334 2.191452 3.077437 3.044953 2.968324 3.323115 2.798625 4.504143 4.132357 4.393412 4.829041 5.393685 6.798743 7.343183 7.821746 8.734551 9.137513 9.544308 0.000000 2.326661 4.880187 3.559369 5.273698 2.749222 3.660363 2.163318 3.762698 3.021082 4.822866 1.091196 3.418032 2.163211 3.890291 5.766976 3.412936 6.936302 8.070932 8.478720 9.003002 9.707462 10.162480 10.484256 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="258">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="258">1.13242 0.85921 0.95661 0.89490 1.16806 1.07355 1.17417 0.36030 0.21767 0.37159 1.13225 0.85948 0.94878 0.88216 1.19506 1.05799 1.22085 0.40296 0.26278 0.42339 1.13246 0.85919 0.97668 0.83227 1.18886 1.17205 1.04764 0.32737 0.33667 0.30739 1.13242 0.85923 0.96964 0.85056 1.28495 1.10739 1.01888 0.42036 0.21649 0.34885 1.17442 0.81385 0.74090 0.70839 0.76456 0.92130 0.87697 0.06894 0.14611 0.10884 1.17429 0.81376 0.74968 0.43321 0.90226 0.87903 0.84309 -0.01620 -0.08536 0.14867 1.17434 0.81393 0.75620 0.36901 0.89893 0.84287 0.87290 -0.07719 0.07476 -0.13427 1.17433 0.81384 0.76362 0.38585 0.87426 0.83296 0.86441 0.14128 0.04420 0.16871 1.17448 0.81389 0.79930 0.21425 0.89501 0.80890 0.80043 0.15035 0.09654 0.12850 1.17448 0.81369 0.78836 0.32278 0.90101 0.88900 0.73947 0.07164 0.04228 0.15108 1.17435 0.81402 0.75122 0.54925 0.88440 0.82284 0.92275 0.13719 0.23372 0.07867 1.17435 0.81400 0.75227 0.55613 0.91037 0.81385 0.90884 0.20986 0.19966 0.04767 1.17438 0.81411 0.75559 0.51135 0.89861 0.81774 0.90562 0.17058 0.17049 0.01304 1.17438 0.81411 0.75510 0.51770 0.88524 0.82051 0.91659 0.06903 0.20516 0.08843 1.17434 0.81389 0.75492 0.53483 0.91089 0.92998 0.80116 0.02233 0.14493 0.19946 1.17439 0.81414 0.75610 0.52383 0.88078 0.81320 0.92559 0.05176 0.14966 0.14895 1.17443 0.81386 0.75982 0.56950 0.91400 0.93911 0.74523 0.05475 0.10111 0.19270 1.17434 0.81390 0.75876 0.40353 0.85807 0.88269 0.87735 0.02319 -0.10382 -0.10680 1.17437 0.81399 0.75399 0.54518 0.85918 0.87575 0.88991 0.19209 0.08955 0.19849 1.17437 0.81401 0.75396 0.54407 0.84118 0.90521 0.87794 0.13911 0.18801 0.16050 1.17439 0.81410 0.75565 0.51434 0.84637 0.89717 0.87794 0.08481 0.16019 0.11340 1.17439 0.81411 0.75577 0.51605 0.85392 0.88302 0.88488 0.16946 0.01900 0.16150 1.17440 0.81413 0.75759 0.51961 0.85624 0.89469 0.86560 0.17213 0.12844 0.05246 0.50352 0.21419 0.51500 0.22114 0.50967 0.20183 0.51891 0.24878 0.51911 0.24740 0.51190 0.20831 0.51930 0.24804 0.50933 0.22912 0.46073 0.13976 0.51822 0.22769 0.51832 0.23436 0.51867 0.24740 0.51864 0.24653 0.51852 0.24441</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.0688 2.6177 -1.4769</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2955</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.5665 -127.0176 -127.3438</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.0834 6.3870 8.0626</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.9239 1.6250 1.2988 6.0834 6.3870 8.0626</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">25.2286 175.1794 -121.2309 10.2667 98.3770 -137.5763 5.4366 37.0968 -21.4942 -0.8652</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7859.5875 -2802.9464 -2162.9065 -1392.3427 277.5677 -1547.8665 -221.6334 391.2118 -212.7575 -1698.1279 -1746.1717 -741.2288 -119.5444 93.0397 -482.7722</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.791441"
                                 y3="-1.645276"
                                 z3="2.180901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.583902"
                                 y3="1.19167"
                                 z3="2.596277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.093803"
                                 y3="0.211589"
                                 z3="3.603215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.854495"
                                 y3="-2.116841"
                                 z3="-0.104302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.707048"
                                 y3="-2.046292"
                                 z3="1.180321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.672202"
                                 y3="-0.926292"
                                 z3="1.274241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.340859"
                                 y3="-2.253374"
                                 z3="-0.18372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.131652"
                                 y3="0.007165"
                                 z3="2.165692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.440739"
                                 y3="-0.422743"
                                 z3="2.744927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.600365"
                                 y3="-1.029445"
                                 z3="0.523561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.972698"
                                 y3="-1.179759"
                                 z3="-0.858164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.309182"
                                 y3="-3.533022"
                                 z3="-0.784022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.571481"
                                 y3="-1.388117"
                                 z3="-2.118237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.902538"
                                 y3="-3.741178"
                                 z3="-2.048459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.520689"
                                 y3="0.127696"
                                 z3="0.550086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.536806"
                                 y3="-2.669772"
                                 z3="-2.717272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.707352"
                                 y3="0.092058"
                                 z3="-0.138266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.723702"
                                 y3="1.145299"
                                 z3="-0.21453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.603943"
                                 y3="2.396323"
                                 z3="0.462513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.889956"
                                 y3="0.910752"
                                 z3="-1.000807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.613849"
                                 y3="3.370155"
                                 z3="0.353119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.901247"
                                 y3="1.886716"
                                 z3="-1.110426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.766914"
                                 y3="3.121179"
                                 z3="-0.4333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.295551"
                                 y3="-2.997758"
                                 z3="1.559503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.00204"
                                 y3="-0.184358"
                                 z3="-0.39928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.806553"
                                 y3="-4.360747"
                                 z3="-0.270654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.063337"
                                 y3="-0.555993"
                                 z3="-2.633917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.86912"
                                 y3="-4.733642"
                                 z3="-2.510704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.213502"
                                 y3="0.999076"
                                 z3="1.137425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.999351"
                                 y3="-2.83037"
                                 z3="-3.697481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.914296"
                                 y3="-0.834282"
                                 z3="-0.695466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.196516"
                                 y3="1.587797"
                                 z3="3.280352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.719626"
                                 y3="2.602909"
                                 z3="1.075007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.993831"
                                 y3="-0.046729"
                                 z3="-1.525643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.509001"
                                 y3="4.325663"
                                 z3="0.878683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.789703"
                                 y3="1.688345"
                                 z3="-1.719446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.55035"
                                 y3="3.882596"
                                 z3="-0.515327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14O4/c20-15(12-11-13-7-3-1-4-8-13)16-17(21)19(22)23-18(16)14-9-5-2-6-10-14/h1-12,18,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,13,14,19,20,11,12,17,15,18,7,10,6,8,5,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1,22.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s1s3s8;s4s6;s7;s7;s11;s12;s10;s13s14;s15;s17;s18;s18;s19;s20;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.618566 0.000000 2.358463 2.876471 0.000000 4.328669 4.506480 5.895450 0.000000 1.529013 3.708205 3.590478 2.866485 0.000000 2.414568 2.498267 3.547259 2.376677 1.527785 0.000000 2.482788 4.762731 4.580812 3.199256 1.518291 2.582870 0.000000 2.342155 1.374221 2.440963 3.689046 2.349197 1.370081 3.477350 0.000000 1.391296 2.465009 1.251211 4.674039 2.371119 2.354612 3.455164 1.494671 0.000000 3.824967 3.260674 4.967023 1.281103 2.605661 1.481077 3.263289 2.602122 3.814560 0.000000 3.079849 4.823192 4.674871 4.011712 2.551111 3.147011 1.416596 3.733892 3.719989 3.833868 0.000000 3.547806 6.060175 5.821133 3.532200 2.536055 3.702862 1.413812 4.756082 4.705807 4.055013 2.446139 0.000000 4.376891 6.148786 5.960055 4.916933 3.845749 4.486425 2.450603 5.123635 5.085360 4.950964 1.410581 2.823853 0.000000 4.721507 7.161189 6.899447 4.531392 3.837558 4.892680 2.450774 5.911445 5.848232 5.122413 2.825348 1.412162 2.447294 0.000000 4.939378 3.122218 5.533731 2.431046 3.942297 2.538516 4.595599 3.107994 4.562151 1.478741 4.887038 5.463388 5.945405 6.425384 0.000000 5.059373 7.201679 6.960391 5.139734 4.350628 5.213238 2.832413 6.065814 6.007172 5.505439 2.448395 2.447389 1.415162 1.413335 6.639256 0.000000 6.215592 4.418057 6.904084 2.883308 5.079187 3.801789 5.566647 4.478100 5.922893 2.476929 5.865044 6.222846 6.747959 7.057861 1.372322 7.298526 0.000000 7.481475 5.143757 7.869268 4.345809 6.451736 5.082509 6.952038 5.525872 7.015516 3.876792 7.117720 7.655500 7.953741 8.434928 2.544291 8.575165 1.465640 0.000000 7.758112 4.852029 7.713422 5.315016 6.961228 5.475773 7.574825 5.570884 7.049448 4.556434 7.601628 8.466169 8.512870 9.290220 3.081279 9.314861 2.544494 1.427512 0.000000 8.698299 6.555994 9.242633 5.123962 7.551284 6.283962 7.934987 6.863159 8.339534 4.948601 8.137071 8.462961 8.839082 9.135699 3.790832 9.315403 2.485558 1.425971 2.449909 0.000000 9.128727 6.065820 8.941341 6.667016 8.365160 6.873882 8.959925 6.899703 8.359069 5.957649 8.928865 9.842525 9.785111 10.622368 4.485529 10.599113 3.823887 2.462636 1.407206 2.820995 0.000000 9.943370 7.501993 10.292492 6.520005 8.865790 7.537233 9.269922 7.982940 9.475551 6.266838 9.392221 9.843334 10.073370 10.490935 5.004072 10.602848 3.790364 2.468609 2.830449 1.409692 2.449479 0.000000 10.138963 7.296177 10.162258 7.188668 9.228577 7.794866 9.730576 8.002628 9.488207 6.696005 9.749841 10.470182 10.506112 11.174080 5.287571 11.194233 4.315500 2.850733 2.450784 2.444812 1.417745 1.414371 0.000000 2.110220 4.374088 4.208370 2.857789 1.103810 2.181951 2.164625 3.069836 3.057350 2.922658 3.458765 2.608843 4.614821 4.019013 4.326499 4.839587 5.334099 6.745740 7.369161 7.751912 8.770786 9.098379 9.554635 0.000000 2.972535 4.088301 4.023079 4.323698 2.763863 2.962985 2.182763 3.180270 3.202799 3.813546 1.096475 3.441166 2.174422 3.921818 4.631820 3.440399 5.722035 6.858405 7.144341 7.990288 8.438154 9.168620 9.371354 3.829380 0.000000 3.788655 6.367378 6.129448 3.484818 2.733483 3.933057 2.175789 5.046774 5.000380 4.185881 3.438567 1.096043 3.919829 2.178449 5.647147 3.440800 6.341950 7.804063 8.687289 8.553657 10.068639 9.957218 10.647209 2.338447 4.346027 0.000000 5.097718 6.520408 6.358537 5.746326 4.724563 5.187544 3.442600 5.652272 5.619835 5.651897 2.175288 3.919422 1.095572 3.440293 6.464260 2.179964 7.245031 8.329814 8.780161 9.218451 9.981512 10.372116 10.723718 5.586378 2.501613 5.015400 0.000000 5.617401 8.149404 7.866753 5.148177 4.711255 5.800704 3.441750 6.882059 6.810948 5.913135 3.920676 2.176339 3.440912 1.095341 7.229901 2.178998 7.746798 9.126864 10.078539 9.712993 11.395957 11.077421 11.857272 4.696381 5.017146 2.507174 4.346732 0.000000 4.911314 2.322930 5.025250 3.373383 4.219682 2.698451 4.995733 2.746082 4.237819 2.206279 5.123863 6.053195 6.260518 7.040004 1.094822 7.133342 2.163715 2.854867 2.849914 4.253957 4.218947 5.274058 5.263464 4.737951 4.640342 6.311190 6.669804 7.927213 0.000000 6.117097 8.213008 7.960760 6.081109 5.446319 6.278014 3.928109 7.117030 7.051990 6.497532 3.440968 3.440732 2.181096 2.179873 7.567221 1.095697 8.135630 9.358549 10.120966 10.014381 11.359626 11.267902 11.893517 5.913919 4.344438 4.346673 2.511584 2.511634 8.075569 0.000000 6.441011 5.213199 7.461218 2.497441 5.132676 4.092821 5.467391 5.026326 6.378250 2.622669 5.899367 5.880115 6.663056 6.642002 2.102128 7.005244 1.100637 2.192071 3.500477 2.653603 4.654600 4.061760 4.883834 5.242931 5.959292 5.907862 7.247234 7.207496 3.100548 7.797114 0.000000 3.768997 1.000086 2.365986 5.420966 4.228165 3.258838 5.297538 1.935218 2.424261 4.204597 5.285972 6.631738 6.606155 7.726882 4.119400 7.718507 5.400405 6.051326 5.624797 7.472072 6.745801 8.351438 8.039392 4.898821 4.465439 6.954636 6.913254 8.734674 3.278249 8.721597 6.210666 0.000000 7.045703 3.901174 6.775413 5.210137 6.420405 4.898924 7.125756 4.770726 6.210682 4.241386 7.102696 8.148285 8.105747 9.033947 2.799941 9.018065 2.788648 2.189909 1.095373 3.447133 2.167457 3.925781 3.439412 6.908245 6.532981 8.413655 8.351249 9.895271 2.201042 9.871263 3.871273 4.607621 0.000000 8.769508 7.045209 9.580279 4.841454 7.498151 6.380981 7.776100 7.151951 8.582074 4.946464 8.074334 8.126391 8.689940 8.733552 4.049912 9.004005 2.678071 2.180178 3.442827 1.096820 3.917810 2.175780 3.438970 7.601514 8.075988 8.150519 9.138923 9.206709 4.740942 9.661411 2.373584 8.005602 4.353845 0.000000 9.520731 6.221712 9.063736 7.471782 8.906854 7.388123 9.556831 7.219611 8.621433 6.639332 9.449980 10.536182 10.340358 11.339003 5.163420 11.251756 4.712063 3.453480 2.171331 3.916532 1.095539 3.441419 2.180464 9.369569 8.853768 10.800968 10.471576 12.165345 4.689716 12.022568 5.625483 6.768814 2.491643 5.013348 0.000000 10.868489 8.558166 11.322333 7.232899 9.723731 8.454497 10.062941 8.981566 10.468447 7.122174 10.211382 10.532208 10.815627 11.114293 5.945495 11.252806 4.659813 3.458328 3.925716 2.174887 3.443596 1.095268 2.180203 9.903656 10.056246 10.610661 11.120332 11.625871 6.303239 11.863183 4.736134 9.422727 5.021047 2.504636 4.348255 0.000000 11.184635 8.235334 11.110733 8.282810 10.305899 8.859640 10.808039 9.012213 10.488321 7.785227 10.790432 11.556595 11.523940 12.240487 6.366464 12.228361 5.411006 3.946291 3.441874 3.438670 2.183307 2.181516 1.095562 10.639659 10.382761 11.740970 11.697856 12.920816 6.287148 12.902954 5.958379 8.926770 4.340646 4.345467 2.511310 2.514344 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4102936 0.1241756 0.1037617</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 247 247 247 247 247 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 11413 LenP2D= 36045.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 258 RedAO= T EigKep= 8.97D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.56878937971</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.26944719628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.299342183429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.65974510083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.390297904551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.89126018801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231515087180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.92875337903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037493191021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.95658240080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027829021769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.95969171612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003109315322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96048185884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000790142716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96053017760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048318759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96054236144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012183845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96064353059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101169151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96064351180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96064425362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000741820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96064465527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000401651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96064480348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96064480823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96064480866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96064480878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.96064480878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1031.96064481</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.028133343386e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.858791294145e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.073092469495e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=567072438.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221412 IEndB=      221412 NGot=   939524096 MDV=   381138519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138519 LenY=   381071514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.20737536e+00 1.02988139e+00 -5.81055839e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002364901 -0.013480534 -0.004103274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000281871 0.032699585 0.017187522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038667327 0.052791447 0.042496850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020655581 -0.078185901 -0.019216216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003704547 -0.005012833 0.016150743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004196686 -0.013871007 -0.009468343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004117274 -0.004250395 0.002407883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022006354 -0.009747705 0.002652221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048043832 -0.031394637 -0.033559718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017777853 0.069488526 0.020302805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006190865 0.007175028 0.005570444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009430336 -0.007204339 0.001854845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007235798 0.004254670 -0.003212241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004515332 -0.004733600 -0.006443521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020067662 0.003051970 0.011518466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003292975 -0.001906000 -0.010644870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024566155 0.000112988 -0.010741936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008864784 -0.012539836 0.001157962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004378686 0.006257698 0.005931291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004061697 -0.005169234 -0.003581738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002339619 0.007222866 0.007862837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006093623 -0.001210617 -0.009251696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007950020 0.007976062 -0.002953627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044799 0.004045716 -0.006984695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001191769 -0.000056494 0.000915189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001353889 0.000025012 0.000385847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003993742 0.001742639 -0.001333880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002363222 -0.002662807 -0.002572237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001949393 0.001283936 -0.001086926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001739588 -0.000906142 -0.004551917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005186468 -0.000753497 -0.000766265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006012116 -0.006769855 -0.005993340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001910516 -0.000664157 0.003385273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000758109 -0.003972427 -0.002130835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000519647 0.003315583 0.002868781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002592086 -0.000132639 -0.003415999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003195522 0.003180929 -0.000635687</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078185901</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016093178</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98219030757</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98224122340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050915830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98220240116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000038822237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98219892485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003476309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98220321180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004286948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98220309203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000119774</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98220326228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98220327938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98220327971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98220327980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98220327984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1031.98220328</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026978563306e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.801706579627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.045240617300e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=567072438.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221412 IEndB=      221412 NGot=   939524096 MDV=   381138519</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138519 LenY=   381071514</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="258">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="258">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="258">-18.838819 -18.828063 -18.786248 -18.753383 -10.050461 -10.010832 -9.996548 -9.992353 -9.950615 -9.935022 -9.931165 -9.928137 -9.925497 -9.923805 -9.923769 -9.923386 -9.922733 -9.915906 -9.915228 -9.914153 -9.914086 -9.913679 -9.912617 -1.037044 -1.013298 -0.963730 -0.944982 -0.796934 -0.790654 -0.770287 -0.738367 -0.715295 -0.692645 -0.685685 -0.682858 -0.654573 -0.625089 -0.578971 -0.575290 -0.562263 -0.556720 -0.547140 -0.529236 -0.505824 -0.491857 -0.476951 -0.475884 -0.452600 -0.445584 -0.426521 -0.419118 -0.417229 -0.415017 -0.402858 -0.391075 -0.389584 -0.385546 -0.383062 -0.378926 -0.375215 -0.370666 -0.363154 -0.353576 -0.343668 -0.338443 -0.333220 -0.325151 -0.319329 -0.316034 -0.310651 -0.308146 -0.282356 -0.276022 -0.258680 -0.243859 -0.243782 -0.234521 -0.230627 -0.218798 -0.209819 -0.133931 -0.089098 -0.056688 -0.053555 -0.043522 -0.032512 0.005338 0.014095 0.032605 0.050509 0.080434 0.090456 0.093751 0.095553 0.100760 0.103896 0.111890 0.116202 0.121086 0.124912 0.127354 0.129315 0.137379 0.150699 0.154212 0.159176 0.166747 0.185309 0.191667 0.193855 0.201618 0.205122 0.207273 0.214951 0.220226 0.226913 0.232806 0.243143 0.251378 0.253428 0.260669 0.263225 0.270840 0.272935 0.278733 0.291003 0.293574 0.296745 0.301658 0.307697 0.309880 0.322756 0.324316 0.328878 0.335592 0.338222 0.343839 0.347524 0.353081 0.355634 0.359764 0.364084 0.367976 0.372601 0.378027 0.380896 0.384647 0.389083 0.393529 0.398776 0.403272 0.407083 0.414980 0.420188 0.425554 0.428264 0.433199 0.444326 0.456728 0.460303 0.469268 0.472833 0.476324 0.486812 0.490441 0.503474 0.515212 0.522884 0.524392 0.531132 0.552059 0.561786 0.571476 0.587886 0.600337 0.612638 0.619482 0.621154 0.639895 0.652508 0.655091 0.674882 0.688435 0.698636 0.703934 0.711123 0.723506 0.730778 0.752622 0.771497 0.784331 0.792974 0.812567 0.828002 0.830864 0.853138 0.877067 0.886636 0.892863 0.903215 0.907599 0.913076 0.924533 0.934400 0.955498 0.960433 0.967624 0.977833 1.016638 1.023246 1.034157 1.037396 1.058774 1.068686 1.082961 1.110377 1.128123 1.137061 1.153545 1.172875 1.183732 1.193500 1.242237 1.260037 1.281222 1.321447 1.353616 1.385051 1.449389 1.491876 1.515430 1.651302 1.697171 1.707044 1.767209 22.245735 22.340044 22.401984 22.462897 22.488394 22.527441 22.537368 22.551065 22.557058 22.604906 22.612701 22.641070 22.658834 22.675604 22.681406 22.730302 22.747581 22.770827 22.773819 41.474629 41.491122 41.534629 41.556309</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.026978563306D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7437.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T16:28:49.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.208487 -0.385691 -0.180569 -0.208767 -0.324290 0.157584 0.408519 -0.063461 0.118340 0.106219 -0.368406 -0.386994 -0.231499 -0.246250 -0.286733 -0.238395 -0.264496 0.418784 -0.392491 -0.398354 -0.238360 -0.232107 -0.235290 0.282290 0.263860 0.288503 0.232303 0.233492 0.279793 0.232659 0.261551 0.399507 0.254090 0.247317 0.233925 0.234827 0.237074</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="258">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="258">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="258">1.13250 0.85913 0.96232 0.90524 1.16774 1.09357 1.12282 0.37165 0.25545 0.32541 1.13229 0.85945 0.94998 0.89111 1.20800 1.07605 1.17565 0.41273 0.30642 0.38083 1.13256 0.85912 0.97875 0.86271 1.17410 1.15324 1.03922 0.36769 0.37273 0.29723 1.13255 0.85914 0.97550 0.87239 1.26213 1.07284 1.02370 0.42993 0.26968 0.33234 1.17446 0.81379 0.74039 0.72740 0.77339 0.94595 0.82833 0.09509 0.20347 0.10051 1.17433 0.81377 0.74780 0.45510 0.88895 0.86339 0.85266 0.01646 -0.05943 0.08031 1.17437 0.81399 0.75714 0.36065 0.81571 0.92127 0.85878 0.10844 -0.29614 -0.12385 1.17437 0.81383 0.76476 0.39199 0.87419 0.80808 0.87321 0.13850 0.05933 0.14726 1.17454 0.81390 0.79869 0.23360 0.86705 0.79738 0.81111 0.13993 0.10862 0.10637 1.17455 0.81372 0.78375 0.36454 0.87648 0.85895 0.75892 0.08082 0.05999 0.14082 1.17438 0.81401 0.75244 0.55771 0.79973 0.92516 0.88958 0.17610 0.18217 0.09565 1.17440 0.81403 0.75518 0.56304 0.79926 0.91542 0.89539 0.21056 0.16225 0.13327 1.17441 0.81413 0.75612 0.52375 0.79927 0.91997 0.88615 0.21157 0.07235 0.06339 1.17441 0.81415 0.75558 0.52637 0.79307 0.92774 0.88538 0.17146 0.11821 0.05823 1.17435 0.81389 0.74983 0.56628 0.89002 0.89892 0.83690 0.04668 0.14551 0.18446 1.17443 0.81416 0.75700 0.53696 0.79381 0.90210 0.90247 0.20439 -0.00851 0.16148 1.17445 0.81385 0.76064 0.57774 0.88533 0.90816 0.79074 0.04565 0.11910 0.18424 1.17438 0.81393 0.75777 0.42352 0.88513 0.89129 0.82509 -0.08189 -0.18332 0.02760 1.17439 0.81400 0.75332 0.56471 0.90247 0.88844 0.81618 0.17308 0.07920 0.20879 1.17441 0.81401 0.75535 0.55797 0.87975 0.91297 0.80887 0.09152 0.18555 0.20320 1.17441 0.81410 0.75496 0.53242 0.87746 0.91229 0.81498 0.01726 0.15925 0.18057 1.17441 0.81413 0.75452 0.53621 0.89973 0.88829 0.81859 0.15515 0.00299 0.19477 1.17444 0.81414 0.75845 0.53511 0.89074 0.90119 0.80153 0.11886 0.09494 0.14242 0.50833 0.21531 0.51593 0.25320 0.51509 0.25279 0.51561 0.25657 0.51568 0.25414 0.51251 0.22066 0.51553 0.25324 0.50947 0.22496 0.46371 0.14065 0.51658 0.24666 0.51500 0.24572 0.51542 0.25313 0.51542 0.25128 0.51517 0.25021</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.195813 -0.392504 -0.237348 -0.230190 -0.402787 0.166663 0.609643 -0.045531 0.148814 0.087456 -0.366932 -0.422800 -0.221116 -0.224610 -0.306840 -0.238282 -0.259885 0.466511 -0.374584 -0.383610 -0.237708 -0.238781 -0.231820 0.276364 0.230867 0.232121 0.227828 0.230178 0.266836 0.231227 0.265573 0.395644 0.236761 0.239278 0.231452 0.233297 0.234626</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.26193741e+00 9.56879958e-01 -7.52063914e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.2075 2.4321 -1.9116</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4562</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-127.6339 -119.3438 -133.9881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7780 11.4785 6.8416</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.6453 7.6448 -6.9995 7.7780 11.4785 6.8416</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">94.3476 137.7866 -132.4115 -9.3129 113.4383 -150.4239 -6.6868 40.7262 -22.6796 -17.0433</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7784.9467 -2974.2224 -2324.7475 -1689.5226 193.8138 -1653.6738 -153.5260 463.1639 -188.3815 -1722.0438 -1841.0432 -855.3163 -42.4169 159.2428 -623.7997</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1031.9822033</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.624E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.174E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.4797667,5.68371,-5.2039433,5.7827892,8.5339808,5.0865693</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H14O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.2619374 0.95688 -0.7520639</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.79144059"
                        y3="-1.6452756"
                        z3="2.18090067">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000005091 -0.000006272 -0.000004577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000006092 0.000012136 0.000000817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004325 0.000007972 -0.000000657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000004967 0.000008083 0.000007441</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000005507 0.000011452 0.000003750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000004171 0.000005423 0.000000037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000000268 -0.000017685 0.000001695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012492 -0.000007241 -0.000003997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000009568 0.000020088 0.000000601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003825 -0.000011763 -0.000006223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001495 0.000004595 -0.000004609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000003911 0.000011648 0.000009576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001559 0.000005308 0.000004769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000004334 0.000002852 -0.000003683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000747 0.000000616 0.000002257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000012 -0.000008539 0.000003567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000001729 -0.000003591 0.000003460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001733 -0.000003558 -0.000000447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001152 -0.000001148 -0.000003507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000321 -0.000005107 0.000000603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000003301 -0.000003385 -0.000002665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002709 -0.000005623 -0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002950 -0.000005050 -0.000002665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000165 0.000002583 0.000001447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002888 0.000004611 -0.000000262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002508 0.000000556 0.000004741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000272 -0.000000118 -0.000002110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003096 -0.000000835 0.000004251</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000030 0.000001864 -0.000002640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000024 -0.000001066 0.000001363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001178 -0.000001983 -0.000000100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000116 0.000005111 -0.000002395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001836 -0.000000411 -0.000002819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000977 -0.000005604 0.000001152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003323 -0.000002345 -0.000004323</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000002312 -0.000007775 -0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000003671 -0.000005800 -0.000003162</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.58390208"
                        y3="1.19166972"
                        z3="2.59627727"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.09380348"
                        y3="0.21158878"
                        z3="3.60321519"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.85449505"
                        y3="-2.11684094"
                        z3="-0.10430216"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70704816"
                        y3="-2.04629165"
                        z3="1.18032074"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.67220225"
                        y3="-0.92629155"
                        z3="1.27424121"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.34085949"
                        y3="-2.25337439"
                        z3="-0.18371959"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.13165186"
                        y3="0.00716549"
                        z3="2.16569229"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.44073881"
                        y3="-0.42274288"
                        z3="2.744927"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.60036545"
                        y3="-1.02944516"
                        z3="0.52356118"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.97269817"
                        y3="-1.17975935"
                        z3="-0.85816358"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.30918156"
                        y3="-3.53302159"
                        z3="-0.78402189"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.57148088"
                        y3="-1.3881174"
                        z3="-2.11823708"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.90253807"
                        y3="-3.74117774"
                        z3="-2.04845894"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.52068939"
                        y3="0.12769615"
                        z3="0.550086"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.53680593"
                        y3="-2.66977246"
                        z3="-2.71727164"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.70735215"
                        y3="0.09205754"
                        z3="-0.13826637"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.72370192"
                        y3="1.14529866"
                        z3="-0.21452989"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.60394253"
                        y3="2.39632312"
                        z3="0.46251284"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.88995598"
                        y3="0.91075245"
                        z3="-1.00080712"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.61384911"
                        y3="3.37015531"
                        z3="0.35311918"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.90124684"
                        y3="1.88671632"
                        z3="-1.11042595"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.76691353"
                        y3="3.12117943"
                        z3="-0.43330009"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.29555069"
                        y3="-2.99775787"
                        z3="1.55950274"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.00203978"
                        y3="-0.18435846"
                        z3="-0.39927989"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.80655253"
                        y3="-4.36074661"
                        z3="-0.2706542"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.06333668"
                        y3="-0.55599338"
                        z3="-2.633917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.86911985"
                        y3="-4.73364157"
                        z3="-2.51070413"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.21350184"
                        y3="0.9990764"
                        z3="1.13742516"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.99935136"
                        y3="-2.83037032"
                        z3="-3.69748136"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.91429604"
                        y3="-0.8342819"
                        z3="-0.69546638"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.19651625"
                        y3="1.5877973"
                        z3="3.28035195"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.71962644"
                        y3="2.60290903"
                        z3="1.07500654"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.99383098"
                        y3="-0.04672912"
                        z3="-1.52564342"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.50900087"
                        y3="4.32566298"
                        z3="0.87868271"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.78970343"
                        y3="1.68834512"
                        z3="-1.71944553"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.55034993"
                        y3="3.88259612"
                        z3="-0.51532744"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2008999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H14O4/c20-15(12-11-13-7-3-1-4-8-13)16-17(21)19(22)23-18(16)14-9-5-2-6-10-14/h1-12,18,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,13,14,19,20,11,12,17,15,18,7,10,6,8,5,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1,22.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s1s3s8;s4s6;s7;s7;s11;s12;s10;s13s14;s15;s17;s18;s18;s19;s20;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234444</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">18-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H14O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.79144"
                        y3="-1.64528"
                        z3="2.1809"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.5839"
                        y3="1.19167"
                        z3="2.59628"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.0938"
                        y3="0.21159"
                        z3="3.60322"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.8545"
                        y3="-2.11684"
                        z3="-0.1043"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70705"
                        y3="-2.04629"
                        z3="1.18032"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.6722"
                        y3="-0.92629"
                        z3="1.27424"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.34086"
                        y3="-2.25337"
                        z3="-0.18372"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.13165"
                        y3="0.00717"
                        z3="2.16569"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.44074"
                        y3="-0.42274"
                        z3="2.74493"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.60037"
                        y3="-1.02944"
                        z3="0.52356"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.9727"
                        y3="-1.17976"
                        z3="-0.85816"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.30918"
                        y3="-3.53302"
                        z3="-0.78402"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.57148"
                        y3="-1.38812"
                        z3="-2.11824"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.90254"
                        y3="-3.74118"
                        z3="-2.04846"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.52069"
                        y3="0.1277"
                        z3="0.55009"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.53681"
                        y3="-2.66977"
                        z3="-2.71727"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.70735"
                        y3="0.09206"
                        z3="-0.13827"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.7237"
                        y3="1.1453"
                        z3="-0.21453"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.60394"
                        y3="2.39632"
                        z3="0.46251"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.88996"
                        y3="0.91075"
                        z3="-1.00081"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.61385"
                        y3="3.37016"
                        z3="0.35312"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.90125"
                        y3="1.88672"
                        z3="-1.11043"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.76691"
                        y3="3.12118"
                        z3="-0.4333"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.29555"
                        y3="-2.99776"
                        z3="1.5595"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.00204"
                        y3="-0.18436"
                        z3="-0.39928"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.80655"
                        y3="-4.36075"
                        z3="-0.27065"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.06334"
                        y3="-0.55599"
                        z3="-2.63392"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.86912"
                        y3="-4.73364"
                        z3="-2.5107"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.2135"
                        y3="0.99908"
                        z3="1.13743"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.99935"
                        y3="-2.83037"
                        z3="-3.69748"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.9143"
                        y3="-0.83428"
                        z3="-0.69547"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.19652"
                        y3="1.5878"
                        z3="3.28035"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.71963"
                        y3="2.60291"
                        z3="1.07501"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.99383"
                        y3="-0.04673"
                        z3="-1.52564"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5090"
                        y3="4.32566"
                        z3="0.87868"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.7897"
                        y3="1.68835"
                        z3="-1.71945"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.55035"
                        y3="3.8826"
                        z3="-0.51533"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <formula concise="C19H14O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2008999999998</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H14O4/c20-15(12-11-13-7-3-1-4-8-13)16-17(21)19(22)23-18(16)14-9-5-2-6-10-14/h1-12,18,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,13,14,19,20,11,12,17,15,18,7,10,6,8,5,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1,22.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s1s3s8;s4s6;s7;s7;s11;s12;s10;s13s14;s15;s17;s18;s18;s19;s20;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12481.inp" -scrdir="/scratch/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=000234444-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000234444</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000166 0.000034 0.100741 0.024971</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.707689e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1697.5051649158</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">608</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">258</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.791441"
                                 y3="-1.645276"
                                 z3="2.180901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.583902"
                                 y3="1.19167"
                                 z3="2.596277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.093803"
                                 y3="0.211589"
                                 z3="3.603215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.854495"
                                 y3="-2.116841"
                                 z3="-0.104302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.707048"
                                 y3="-2.046292"
                                 z3="1.180321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.672202"
                                 y3="-0.926292"
                                 z3="1.274241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.340859"
                                 y3="-2.253374"
                                 z3="-0.18372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.131652"
                                 y3="0.007165"
                                 z3="2.165692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.440739"
                                 y3="-0.422743"
                                 z3="2.744927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.600365"
                                 y3="-1.029445"
                                 z3="0.523561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.972698"
                                 y3="-1.179759"
                                 z3="-0.858164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.309182"
                                 y3="-3.533022"
                                 z3="-0.784022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.571481"
                                 y3="-1.388117"
                                 z3="-2.118237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.902538"
                                 y3="-3.741178"
                                 z3="-2.048459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.520689"
                                 y3="0.127696"
                                 z3="0.550086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.536806"
                                 y3="-2.669772"
                                 z3="-2.717272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.707352"
                                 y3="0.092058"
                                 z3="-0.138266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.723702"
                                 y3="1.145299"
                                 z3="-0.21453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.603943"
                                 y3="2.396323"
                                 z3="0.462513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="4.889956"
                                 y3="0.910752"
                                 z3="-1.000807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.613849"
                                 y3="3.370155"
                                 z3="0.353119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.901247"
                                 y3="1.886716"
                                 z3="-1.110426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.766914"
                                 y3="3.121179"
                                 z3="-0.4333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.295551"
                                 y3="-2.997758"
                                 z3="1.559503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.00204"
                                 y3="-0.184358"
                                 z3="-0.39928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.806553"
                                 y3="-4.360747"
                                 z3="-0.270654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.063337"
                                 y3="-0.555993"
                                 z3="-2.633917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.86912"
                                 y3="-4.733642"
                                 z3="-2.510704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.213502"
                                 y3="0.999076"
                                 z3="1.137425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.999351"
                                 y3="-2.83037"
                                 z3="-3.697481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.914296"
                                 y3="-0.834282"
                                 z3="-0.695466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.196516"
                                 y3="1.587797"
                                 z3="3.280352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.719626"
                                 y3="2.602909"
                                 z3="1.075007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.993831"
                                 y3="-0.046729"
                                 z3="-1.525643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.509001"
                                 y3="4.325663"
                                 z3="0.878683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="6.789703"
                                 y3="1.688345"
                                 z3="-1.719446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.55035"
                                 y3="3.882596"
                                 z3="-0.515327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14O4/c20-15(12-11-13-7-3-1-4-8-13)16-17(21)19(22)23-18(16)14-9-5-2-6-10-14/h1-12,18,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,13,14,19,20,11,12,17,15,18,7,10,6,8,5,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1,22.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s1s3s8;s4s6;s7;s7;s11;s12;s10;s13s14;s15;s17;s18;s18;s19;s20;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.618567 0.000000 2.358463 2.876471 0.000000 4.328669 4.506480 5.895450 0.000000 1.529014 3.708205 3.590478 2.866485 0.000000 2.414569 2.498267 3.547259 2.376677 1.527785 0.000000 2.482789 4.762731 4.580813 3.199255 1.518291 2.582869 0.000000 2.342155 1.374222 2.440963 3.689045 2.349196 1.370081 3.477349 0.000000 1.391296 2.465009 1.251211 4.674039 2.371119 2.354613 3.455164 1.494671 0.000000 3.824967 3.260674 4.967022 1.281103 2.605660 1.481077 3.263288 2.602122 3.814560 0.000000 3.079850 4.823192 4.674871 4.011712 2.551112 3.147011 1.416596 3.733891 3.719989 3.833867 0.000000 3.547806 6.060175 5.821133 3.532200 2.536055 3.702863 1.413812 4.756082 4.705807 4.055014 2.446139 0.000000 4.376892 6.148786 5.960054 4.916934 3.845750 4.486425 2.450603 5.123634 5.085360 4.950964 1.410581 2.823853 0.000000 4.721508 7.161189 6.899447 4.531392 3.837558 4.892680 2.450774 5.911445 5.848232 5.122413 2.825348 1.412162 2.447294 0.000000 4.939378 3.122217 5.533730 2.431046 3.942297 2.538516 4.595598 3.107993 4.562151 1.478741 4.887037 5.463388 5.945404 6.425384 0.000000 5.059373 7.201679 6.960391 5.139734 4.350629 5.213238 2.832413 6.065814 6.007172 5.505439 2.448395 2.447390 1.415162 1.413336 6.639255 0.000000 6.215592 4.418057 6.904083 2.883308 5.079187 3.801789 5.566646 4.478100 5.922893 2.476929 5.865044 6.222847 6.747959 7.057861 1.372322 7.298526 0.000000 7.481476 5.143757 7.869267 4.345809 6.451737 5.082509 6.952038 5.525873 7.015517 3.876793 7.117720 7.655501 7.953741 8.434928 2.544292 8.575165 1.465640 0.000000 7.758113 4.852029 7.713422 5.315016 6.961228 5.475773 7.574825 5.570885 7.049449 4.556434 7.601629 8.466170 8.512871 9.290220 3.081280 9.314862 2.544494 1.427512 0.000000 8.698299 6.555993 9.242632 5.123962 7.551284 6.283962 7.934986 6.863159 8.339534 4.948601 8.137070 8.462961 8.839082 9.135699 3.790832 9.315402 2.485558 1.425971 2.449909 0.000000 9.128727 6.065820 8.941340 6.667016 8.365160 6.873882 8.959924 6.899703 8.359069 5.957649 8.928864 9.842525 9.785110 10.622368 4.485530 10.599113 3.823887 2.462635 1.407205 2.820995 0.000000 9.943371 7.501993 10.292492 6.520005 8.865790 7.537233 9.269921 7.982940 9.475552 6.266838 9.392220 9.843335 10.073370 10.490935 5.004072 10.602848 3.790364 2.468609 2.830449 1.409692 2.449479 0.000000 10.138963 7.296177 10.162257 7.188668 9.228577 7.794866 9.730575 8.002628 9.488207 6.696006 9.749841 10.470183 10.506112 11.174081 5.287572 11.194233 4.315500 2.850733 2.450784 2.444812 1.417746 1.414370 0.000000 2.110220 4.374089 4.208370 2.857789 1.103810 2.181951 2.164625 3.069836 3.057350 2.922658 3.458765 2.608844 4.614821 4.019014 4.326499 4.839587 5.334099 6.745741 7.369161 7.751912 8.770786 9.098379 9.554636 0.000000 2.972536 4.088301 4.023079 4.323698 2.763864 2.962986 2.182763 3.180269 3.202799 3.813546 1.096476 3.441167 2.174422 3.921819 4.631819 3.440399 5.722036 6.858405 7.144341 7.990288 8.438153 9.168620 9.371355 3.829381 0.000000 3.788655 6.367378 6.129448 3.484819 2.733483 3.933057 2.175790 5.046774 5.000380 4.185882 3.438568 1.096043 3.919829 2.178449 5.647147 3.440801 6.341951 7.804064 8.687289 8.553658 10.068639 9.957218 10.647210 2.338447 4.346028 0.000000 5.097718 6.520408 6.358537 5.746327 4.724564 5.187544 3.442600 5.652271 5.619835 5.651897 2.175288 3.919423 1.095572 3.440293 6.464260 2.179964 7.245031 8.329814 8.780161 9.218451 9.981512 10.372116 10.723719 5.586379 2.501613 5.015400 0.000000 5.617401 8.149405 7.866753 5.148177 4.711255 5.800704 3.441750 6.882058 6.810948 5.913135 3.920676 2.176339 3.440913 1.095341 7.229901 2.178998 7.746798 9.126865 10.078540 9.712993 11.395957 11.077421 11.857272 4.696381 5.017147 2.507174 4.346733 0.000000 4.911314 2.322930 5.025249 3.373383 4.219682 2.698451 4.995732 2.746082 4.237819 2.206278 5.123863 6.053195 6.260518 7.040004 1.094821 7.133341 2.163714 2.854867 2.849915 4.253957 4.218947 5.274058 5.263465 4.737951 4.640342 6.311190 6.669804 7.927213 0.000000 6.117096 8.213007 7.960760 6.081108 5.446318 6.278013 3.928109 7.117029 7.051990 6.497531 3.440967 3.440732 2.181096 2.179872 7.567220 1.095696 8.135629 9.358549 10.120966 10.014381 11.359625 11.267901 11.893517 5.913919 4.344438 4.346672 2.511584 2.511634 8.075569 0.000000 6.441012 5.213199 7.461217 2.497441 5.132676 4.092820 5.467391 5.026326 6.378250 2.622669 5.899366 5.880116 6.663056 6.642002 2.102128 7.005244 1.100638 2.192072 3.500477 2.653603 4.654600 4.061760 4.883834 5.242931 5.959292 5.907862 7.247234 7.207496 3.100547 7.797113 0.000000 3.768997 1.000086 2.365985 5.420966 4.228165 3.258839 5.297538 1.935219 2.424261 4.204597 5.285972 6.631738 6.606155 7.726882 4.119399 7.718507 5.400405 6.051326 5.624797 7.472072 6.745801 8.351438 8.039392 4.898821 4.465439 6.954636 6.913254 8.734674 3.278249 8.721596 6.210666 0.000000 7.045703 3.901174 6.775412 5.210137 6.420405 4.898923 7.125755 4.770726 6.210682 4.241386 7.102695 8.148285 8.105746 9.033948 2.799941 9.018064 2.788647 2.189909 1.095374 3.447134 2.167457 3.925782 3.439412 6.908245 6.532981 8.413656 8.351249 9.895271 2.201042 9.871262 3.871273 4.607621 0.000000 8.769509 7.045208 9.580279 4.841454 7.498151 6.380980 7.776099 7.151951 8.582074 4.946465 8.074334 8.126392 8.689940 8.733552 4.049912 9.004005 2.678071 2.180178 3.442827 1.096819 3.917809 2.175780 3.438970 7.601515 8.075988 8.150520 9.138923 9.206709 4.740942 9.661411 2.373584 8.005602 4.353845 0.000000 9.520732 6.221712 9.063736 7.471782 8.906855 7.388123 9.556831 7.219611 8.621433 6.639332 9.449980 10.536182 10.340358 11.339003 5.163421 11.251756 4.712063 3.453480 2.171331 3.916532 1.095539 3.441419 2.180465 9.369570 8.853768 10.800968 10.471576 12.165345 4.689717 12.022568 5.625483 6.768814 2.491644 5.013348 0.000000 10.868489 8.558166 11.322333 7.232899 9.723731 8.454497 10.062940 8.981566 10.468447 7.122174 10.211381 10.532208 10.815627 11.114293 5.945495 11.252805 4.659812 3.458328 3.925716 2.174887 3.443596 1.095267 2.180202 9.903656 10.056246 10.610661 11.120332 11.625871 6.303239 11.863182 4.736134 9.422727 5.021048 2.504635 4.348255 0.000000 11.184636 8.235333 11.110732 8.282811 10.305899 8.859640 10.808038 9.012213 10.488321 7.785227 10.790432 11.556595 11.523940 12.240487 6.366464 12.228361 5.411006 3.946291 3.441873 3.438671 2.183307 2.181517 1.095562 10.639659 10.382762 11.740971 11.697857 12.920817 6.287147 12.902953 5.958379 8.926770 4.340646 4.345467 2.511310 2.514345 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H14O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.245886"
                                 y3="1.735607"
                                 z3="-0.619618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.038603"
                                 y3="2.846121"
                                 z3="0.416201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.656124"
                                 y3="3.840914"
                                 z3="0.26481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.218334"
                                 y3="-1.239661"
                                 z3="-1.467605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.462868"
                                 y3="0.457218"
                                 z3="-0.920426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.021178"
                                 y3="0.799784"
                                 z3="-0.548531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.088465"
                                 y3="-0.699476"
                                 z3="-0.161549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.998636"
                                 y3="2.077802"
                                 z3="-0.055295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.366505"
                                 y3="2.678809"
                                 z3="-0.097351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.063855"
                                 y3="-0.171233"
                                 z3="-0.819489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.115982"
                                 y3="-0.704735"
                                 z3="1.25477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.658452"
                                 y3="-1.778868"
                                 z3="-0.874916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.713708"
                                 y3="-1.777743"
                                 z3="1.948396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.251219"
                                 y3="-2.856768"
                                 z3="-0.181401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.424169"
                                 y3="0.151726"
                                 z3="-0.337911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.282048"
                                 y3="-2.857499"
                                 z3="1.231598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.464614"
                                 y3="-0.717732"
                                 z3="-0.549536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.861924"
                                 y3="-0.54955"
                                 z3="-0.140465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.339187"
                                 y3="0.603668"
                                 z3="0.552428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.791619"
                                 y3="-1.585555"
                                 z3="-0.449904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.693649"
                                 y3="0.710256"
                                 z3="0.918895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.14832"
                                 y3="-1.478547"
                                 z3="-0.082286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.604873"
                                 y3="-0.329252"
                                 z3="0.604098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.564074"
                                 y3="0.300486"
                                 z3="-2.008355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.676558"
                                 y3="0.128766"
                                 z3="1.815519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.623478"
                                 y3="-1.783874"
                                 z3="-1.97039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.737069"
                                 y3="-1.775155"
                                 z3="3.043716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.685587"
                                 y3="-3.692832"
                                 z3="-0.740054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.557501"
                                 y3="1.103708"
                                 z3="0.186101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.743457"
                                 y3="-3.692239"
                                 z3="1.770913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.216326"
                                 y3="-1.645582"
                                 z3="-1.086985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.325395"
                                 y3="3.745064"
                                 z3="0.660286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.647606"
                                 y3="1.415794"
                                 z3="0.801445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.437218"
                                 y3="-2.476594"
                                 z3="-0.982315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.046237"
                                 y3="1.601301"
                                 z3="1.449862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-6.847383"
                                 y3="-2.284987"
                                 z3="-0.32841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.658385"
                                 y3="-0.241532"
                                 z3="0.89163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a32" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C19H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">292.2008999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H14O4/c20-15(12-11-13-7-3-1-4-8-13)16-17(21)19(22)23-18(16)14-9-5-2-6-10-14/h1-12,18,21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,13,14,19,20,11,12,17,15,18,7,10,6,8,5,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1,22.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s1s3s8;s4s6;s7;s7;s11;s12;s10;s13s14;s15;s17;s18;s18;s19;s20;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4102936 0.1241756 0.1037617</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 72156 LenC2= 11413 LenP2D= 36045.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 258 RedAO= T EigKep= 8.97D-04 NBF= 258</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 243 243 244 244 244 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.60027383754</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.04253494735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.557738890189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.56643873334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.523903785990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1029.84880389171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.717634841633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.90580840908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.057004517377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.92308883553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017280426448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.97933782112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056248985587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98169522864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002357407518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98212896724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000433738605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98217349943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044532188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98218615833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012658904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98213634326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049815072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98213316179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003181466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98213704807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003886280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98213701899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98213710542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98213712026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98213712100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98213712114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1031.98213712117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1031.98213712</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.026979086452e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.801707867300e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.045241478811e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=567072862.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      221836 IEndB=      221836 NGot=   939524096 MDV=   381138095</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   381138095 LenY=   381071090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  33411 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523464 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=566862185.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 33411 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 1.07D+03 2.60D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.50D+02 3.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.36D+00 1.45D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 1.87D-03 4.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.83D-07 5.31D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.17D-11 3.83D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.69D-15 4.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 557 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 246.05 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">345.054 4.713 244.358 -19.241 29.034 148.752</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">598.098 6.294 560.160 -66.327 125.631 316.171</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3370.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-18T16:43:04.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.13392 -0.08909 -0.05669 -0.05354 -0.04352 -0.03250 0.00535 0.01412 0.03260 0.05052 0.08047 0.09048 0.09376 0.09556 0.10079 0.10392 0.11190 0.11624 0.12110 0.12491 0.12736 0.12932 0.13738 0.15072 0.15423 0.15920 0.16677 0.18536 0.19168 0.19393 0.20165 0.20515 0.20730 0.21496 0.22026 0.22695 0.23286 0.24320 0.25146 0.25352 0.26070 0.26329 0.27087 0.27303 0.27877 0.29105 0.29363 0.29678 0.30172 0.30772 0.30995 0.32276 0.32433 0.32890 0.33562 0.33827 0.34384 0.34755 0.35310 0.35570 0.35976 0.36413 0.36802 0.37267 0.37804 0.38094 0.38468 0.38910 0.39354 0.39882 0.40330 0.40712 0.41503 0.42022 0.42558 0.42828 0.43323 0.44434 0.45673 0.46030 0.46929 0.47284 0.47634 0.48682 0.49045 0.50350 0.51522 0.52290 0.52439 0.53115 0.55206 0.56179 0.57148 0.58790 0.60034 0.61265 0.61951 0.62116 0.63988 0.65247 0.65508 0.67489 0.68846 0.69865 0.70395 0.71114 0.72353 0.73077 0.75265 0.77149 0.78435 0.79302 0.81256 0.82802 0.83090 0.85316 0.87710 0.88665 0.89287 0.90324 0.90761 0.91309 0.92454 0.93445 0.95553 0.96047 0.96764 0.97793 1.01668 1.02327 1.03427 1.03741 1.05880 1.06875 1.08299 1.11043 1.12815 1.13713 1.15357 1.17288 1.18375 1.19352 1.24226 1.26005 1.28129 1.32146 1.35363 1.38510 1.44940 1.49190 1.51544 1.65131 1.69719 1.70708 1.76721 22.24575 22.34005 22.40200 22.46290 22.48841 22.52745 22.53739 22.55107 22.55707 22.60492 22.61271 22.64108 22.65884 22.67562 22.68141 22.73031 22.74760 22.77083 22.77383 41.47464 41.49113 41.53463 41.55631</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.195823 -0.392643 -0.237332 -0.230204 -0.402553 0.166566 0.609519 -0.045268 0.148702 0.087462 -0.366906 -0.422766 -0.221065 -0.224633 -0.306701 -0.238297 -0.259873 0.466523 -0.374644 -0.383590 -0.237709 -0.238804 -0.231871 0.276255 0.230862 0.232094 0.227814 0.230190 0.266764 0.231245 0.265575 0.395652 0.236781 0.239278 0.231447 0.233317 0.234640</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.195823 0.003008 -0.237332 -0.230204 -0.126298 0.166566 0.609519 -0.045268 0.148702 0.087462 -0.136044 -0.190672 0.006748 0.005557 -0.039937 -0.007052 0.005702 0.466523 -0.137862 -0.144312 -0.006263 -0.005487 0.002768</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.58170338e+00 -5.19426728e-01 5.49310334e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.45054418e+02 4.71298018e+00 2.44358059e+02 -1.92408168e+01 2.90339360e+01 1.48752427e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.6702 -4.0648 0.0008 0.0008 0.0010 2.4860 14.5013 20.0523 23.2814</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">14.2253 20.0331 23.1904 44.3115 55.9354 69.7565 94.7982 100.0030 143.7593 153.6750 186.8970 218.9091 247.4132 268.0288 275.0254 280.2226 294.6006 335.4781 394.3171 400.9179 401.7633 456.7228 469.3325 493.9502 505.9211 562.3576 575.7424 606.6732 610.4451 614.2983 614.8613 640.7239 688.6093 698.0411 711.2156 725.3501 732.2583 773.1748 774.1670 802.6438 829.1273 837.5307 848.6997 848.9378 879.7885 901.3983 927.5826 932.0038 956.2785 976.0031 982.1316 988.1337 991.8325 997.9763 999.1683 1018.0066 1023.2634 1026.2665 1045.2514 1081.3047 1085.3079 1090.6705 1174.1588 1174.8751 1176.9785 1189.8806 1191.9265 1210.9110 1224.3648 1238.6375 1269.9815 1273.1714 1299.2620 1321.0207 1335.1209 1338.8976 1375.3367 1389.5110 1392.3905 1441.2156 1445.1181 1484.7835 1485.4843 1507.3066 1579.7469 1598.9644 1609.6114 1614.1097 1634.0361 1654.9340 1688.6990 3055.0269 3096.6705 3124.1379 3125.7574 3129.6193 3131.0664 3139.9829 3142.7703 3151.1811 3151.6776 3154.9869 3167.3687 3168.4883 3422.6836</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">3.6819 6.2812 3.8725 6.8461 6.8650 6.3871 6.2644 8.8961 5.5535 3.5450 5.5493 7.1434 5.8727 6.2425 3.2201 5.6821 6.7618 7.1178 8.3257 2.8448 2.7535 7.0510 5.4400 3.2093 4.2123 6.9228 1.1052 7.3228 6.2220 6.4268 6.6524 5.7862 2.2216 1.7032 2.8958 8.6006 6.7583 2.3644 1.9758 5.4810 5.2960 4.6031 1.2726 1.2867 4.9638 1.8350 1.5030 1.4724 5.5127 1.4055 1.3887 6.1484 5.9247 1.3380 1.3203 1.2101 2.4030 2.2091 2.8088 2.3379 1.6083 2.3729 1.1638 1.0881 2.6818 1.1115 1.1258 1.8365 1.7190 1.5803 1.5639 1.9332 1.9015 1.7256 1.2884 1.2981 6.1849 7.2835 6.1083 2.3136 2.1637 2.3126 2.3184 10.8016 5.5396 6.1463 5.8889 6.0862 5.2522 11.8516 7.7479 1.0856 1.0896 1.0858 1.0865 1.0873 1.0871 1.0921 1.0918 1.0931 1.0965 1.0948 1.1016 1.1016 1.0644</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0004 0.0015 0.0012 0.0079 0.0127 0.0183 0.0332 0.0524 0.0676 0.0493 0.1142 0.2017 0.2118 0.2642 0.1435 0.2629 0.3458 0.4720 0.7627 0.2694 0.2619 0.8666 0.7060 0.4613 0.6352 1.2899 0.2158 1.5880 1.3661 1.4289 1.4818 1.3996 0.6207 0.4890 0.8630 2.6661 2.1351 0.8328 0.6977 2.0804 2.1451 1.9024 0.5401 0.5464 2.2637 0.8784 0.7619 0.7535 2.9702 0.7888 0.7892 3.5371 3.4340 0.7852 0.7766 0.7389 1.4824 1.3708 1.8081 1.6106 1.1162 1.6631 0.9453 0.8849 2.1889 0.9272 0.9423 1.5866 1.5183 1.4285 1.4861 1.8463 1.8912 1.7743 1.3531 1.3711 6.8929 8.2854 6.9773 2.8313 2.6622 3.0038 3.0143 14.4591 8.1452 9.2585 8.9893 9.3425 8.2626 19.1245 13.0177 5.9694 6.1559 6.2439 6.2544 6.2748 6.2794 6.3438 6.3534 6.3954 6.4169 6.4204 6.5115 6.5159 7.3470</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.1925 0.4728 0.0988 0.3293 0.9283 0.1194 0.1509 5.1069 2.6890 0.8705 0.7617 1.0480 2.7746 27.5168 2.2147 7.7373 1.8330 5.2007 0.5388 0.1819 0.0162 2.5151 1.1769 16.5048 10.4492 34.2908 128.5984 2.8643 21.2791 0.9932 1.0109 20.6193 40.4692 57.1564 9.0352 14.8749 28.7516 34.4716 64.8991 16.5273 4.8683 38.6438 0.4936 0.6413 23.0294 14.6505 2.9236 0.2021 4.9432 0.2095 0.3685 4.3002 3.3613 0.0704 4.6700 38.6489 1.4552 1.4513 18.5009 147.8088 11.4936 232.0317 19.6864 3.8932 155.3140 3.3423 21.4608 22.7943 14.1552 66.3188 63.1622 13.7317 61.9009 25.7544 15.2344 1.5275 40.6466 2.2254 62.4644 34.1279 11.1924 7.3621 18.0190 342.6907 17.6772 0.3300 16.3893 1.6159 377.7285 227.3549 298.2835 4.1632 1.3409 4.5244 3.9760 0.2470 0.5509 15.2216 10.3116 16.6846 31.2887 21.4398 23.0571 32.5897 128.6797</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="3.723702"
                        y3="1.145299"
                        z3="-0.21453"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.603943"
                        y3="2.396323"
                        z3="0.462513"/>
                  <atom elementType="C"
                        id="a20"
                        x3="4.889956"
                        y3="0.910752"
                        z3="-1.000807"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.613849"
                        y3="3.370155"
                        z3="0.353119"/>
                  <atom elementType="C"
                        id="a22"
                        x3="5.901247"
                        y3="1.886716"
                        z3="-1.110426"/>
                  <atom elementType="C"
                        id="a23"
                        x3="5.766914"
                        y3="3.121179"
                        z3="-0.4333"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.295551"
                        y3="-2.997758"
                        z3="1.559503"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.00204"
                        y3="-0.184358"
                        z3="-0.39928"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.806553"
                        y3="-4.360747"
                        z3="-0.270654"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.063337"
                        y3="-0.555993"
                        z3="-2.633917"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.86912"
                        y3="-4.733642"
                        z3="-2.510704"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.213502"
                        y3="0.999076"
                        z3="1.137425"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.999351"
                        y3="-2.83037"
                        z3="-3.697481"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.914296"
                        y3="-0.834282"
                        z3="-0.695466"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.196516"
                        y3="1.587797"
                        z3="3.280352"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.719626"
                        y3="2.602909"
                        z3="1.075007"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.993831"
                        y3="-0.046729"
                        z3="-1.525643"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.509001"
                        y3="4.325663"
                        z3="0.878683"/>
                  <atom elementType="H"
                        id="a36"
                        x3="6.789703"
                        y3="1.688345"
                        z3="-1.719446"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.55035"
                        y3="3.882596"
                        z3="-0.515327"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a32" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">292.2008999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H14O4/c20-15(12-11-13-7-3-1-4-8-13)16-17(21)19(22)23-18(16)14-9-5-2-6-10-14/h1-12,18,21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,16,21,22,13,14,19,20,11,12,17,15,18,7,10,6,8,5,9,4,2,3,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1,22.1/rA:37OOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s2s6;s1s3s8;s4s6;s7;s7;s11;s12;s10;s13s14;s15;s17;s18;s18;s19;s20;s21s22;s5;s11;s12;s13;s14;s15;s16;s17;s2;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
