<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066485</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.0039"
                        y3="-2.7647"
                        z3="0.0051"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0039"
                        y3="2.7646"
                        z3="-0.0043"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.4926"
                        y3="-2.6735"
                        z3="-0.0856"/>
                  <atom elementType="O" id="a4" x3="2.4926" y3="2.6736" z3="0.0850"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.5502"
                        y3="-2.7563"
                        z3="-0.0204"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.5501"
                        y3="2.7563"
                        z3="0.0201"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.2051"
                        y3="-0.6980"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.2052"
                        y3="0.6980"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7329"
                        y3="-0.6735"
                        z3="0.3461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.7331"
                        y3="0.6734"
                        z3="-0.3454"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2319"
                        y3="-0.7071"
                        z3="-0.0052"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.2320"
                        y3="0.7071"
                        z3="0.0047"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.0079"
                        y3="-1.3969"
                        z3="-0.0071"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0079"
                        y3="1.3969"
                        z3="0.0066"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4785"
                        y3="-1.4539"
                        z3="0.0460"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4785"
                        y3="1.4538"
                        z3="-0.0460"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.4575"
                        y3="-1.3934"
                        z3="-0.0093"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.4576"
                        y3="1.3934"
                        z3="0.0093"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.6656"
                        y3="-0.6957"
                        z3="-0.0044"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.6656"
                        y3="0.6957"
                        z3="0.0049"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.8033"
                        y3="-0.5579"
                        z3="1.4337"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.5979"
                        y3="-1.2544"
                        z3="0.0080"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.8040"
                        y3="0.5579"
                        z3="-1.4331"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5979"
                        y3="1.2544"
                        z3="-0.0068"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.6171"
                        y3="-1.2210"
                        z3="-0.0080"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.6115"
                        y3="1.2311"
                        z3="0.0089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.8454"
                        y3="-3.1169"
                        z3="0.3109"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8392"
                        y3="3.0977"
                        z3="-0.3662"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4851"
                        y3="-3.0236"
                        z3="-0.0216"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.6758"
                        y3="3.1626"
                        z3="0.1098"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C 14 H 10 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.14619999999985</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/C14H10O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-2,15-16,19-20H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,9,10,17,18,15,16,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30OOO1O1OOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;s9;;s11;s1s7s11;s2s8s12;s3s7s9;s4s8s10;s5s11;s6s12;s17;s18s19;s9;s9;s10;s10;s19;s20;s1;s2;s5;s6;/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-25334.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=000066485.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000066485</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 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 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="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 27 14 28 15 16 17 29 18 30 8 13 15 14 16 10 15 21 22 16 23 24 12 13 17 14 18 19 20 20 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3679 0.969 1.3678 0.9694 1.2268 1.2269 1.3661 0.9724 1.3661 0.9683 1.396 1.4 1.4816 1.4 1.4814 1.514 1.5075 1.096 1.0954 1.5075 1.0961 1.0955 1.4142 1.405 1.4047 1.4051 1.4047 1.3951 1.395 1.3914 1.0869 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">13 14 17 18 8 8 13 7 7 14 10 10 10 15 15 21 9 9 9 16 16 23 12 12 13 11 11 14 1 1 7 2 2 8 3 3 7 4 4 8 5 5 11 6 6 12 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">27 28 29 30 13 15 15 14 16 16 15 21 22 21 22 22 16 23 24 23 24 24 13 17 17 14 18 18 7 11 11 8 12 12 7 9 9 8 10 10 11 19 19 12 20 20 20 25 25 19 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">111.0211 110.7331 109.8469 110.9918 119.9528 120.6753 119.3521 119.9426 120.6823 119.3552 111.6981 111.0627 109.3101 107.794 108.7294 108.1492 111.6972 111.0688 109.3141 107.7856 108.7256 108.1519 119.4078 119.2439 121.3481 119.3977 119.2521 121.35 119.4502 119.8961 120.6456 119.4489 119.8945 120.6497 120.9182 121.7654 117.2055 120.9207 121.7565 117.2111 123.1389 116.1169 120.7442 123.1307 116.1271 120.7421 120.0078 121.0896 118.9026 120.0098 120.4787 119.5115</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">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="81">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">27 27 28 28 29 29 30 30 13 13 15 15 8 8 15 15 8 8 13 13 7 7 16 16 7 7 14 14 15 15 15 21 21 21 22 22 22 10 10 21 21 22 22 9 9 23 23 24 24 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 5 5 11 11 6 6 12 12 17 17 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">13 13 14 14 17 17 18 18 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">7 11 8 12 11 19 12 20 14 16 14 16 1 11 1 11 3 9 3 9 2 12 2 12 4 10 4 10 16 23 24 16 23 24 16 23 24 3 7 3 7 3 7 4 8 4 8 4 8 14 18 14 18 1 7 1 7 5 19 5 19 2 8 2 8 6 20 6 20 20 25 20 25 19 26 19 26 18 26 18 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">159.8008 -19.1702 22.7392 -156.308 -179.9886 -0.097 -5.4485 174.459 0.7605 -177.6042 -177.6098 4.0255 -179.4736 -0.5104 -1.0817 177.8815 -172.7364 11.0265 8.8837 -167.3535 -179.5359 -0.496 -1.1494 177.8904 -172.7703 11.0042 8.8555 -167.37 52.8256 -67.5445 173.1949 -67.5517 172.0783 52.8176 173.1975 52.8274 -66.4333 144.2086 -39.5884 -93.5195 82.6836 23.4974 -160.2995 144.2422 -39.5661 -93.4845 82.7072 23.529 -160.2792 0.2742 -179.8725 -179.8958 -0.0425 178.9493 -0.0093 -0.877 -179.8356 179.9192 0.0324 -0.2542 179.859 179.0121 -0.0235 -0.8381 -179.8737 179.9362 0.0328 -0.2134 179.8832 -179.9062 0.0769 -0.0117 179.9713 -179.922 0.0649 -0.0121 179.9748 0.0013 -179.9857 -179.9822 0.0309</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">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">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8857 LenP2D= 29585.</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= 220 RedAO= T EigKep= 8.42D-05 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 18 out of a maximum of 175</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="84">0.00237 0.00407 0.01242 0.01434 0.01661 0.01691 0.01845 0.01987 0.02013 0.02042 0.02072 0.02081 0.02098 0.02120 0.02153 0.02168 0.02177 0.02185 0.02266 0.02361 0.02575 0.03572 0.04212 0.04559 0.04778 0.05571 0.06198 0.09123 0.09370 0.09423 0.11624 0.13693 0.15896 0.16032 0.16177 0.17258 0.17832 0.19699 0.21404 0.22403 0.22828 0.23502 0.24567 0.24793 0.25011 0.25131 0.25155 0.25934 0.27060 0.29354 0.30199 0.31180 0.32040 0.32700 0.33619 0.34163 0.34178 0.34226 0.34287 0.35052 0.35178 0.35210 0.40263 0.41671 0.42561 0.43343 0.44451 0.44715 0.45635 0.46320 0.47028 0.47774 0.49250 0.51277 0.52530 0.52967 0.53474 0.53827 0.66136 0.70584 0.81628 0.86518 0.92654 1.42719</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.79934632D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00074394 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">2.60135 1.90535 2.59689 2.18626 2.38860 2.48918 2.68750 1.86259 2.60452 1.93175 2.75641 2.66623 2.82202 2.69210 2.73317 2.91877 2.90884 2.09589 2.08278 2.84389 2.09770 2.08558 2.72847 2.76926 2.69788 2.71025 2.72713 2.65440 2.66123 2.66805 2.07330 2.06454 1.92173 1.82605 1.97146 1.88950 2.07272 2.06671 2.14308 2.10535 2.13204 2.04419 1.97154 1.90630 1.94067 1.88250 1.88169 1.87796 1.93905 1.91555 1.95785 1.88223 1.90379 1.86233 2.09498 2.04044 2.14775 2.06948 2.10856 2.10512 2.07974 2.09476 2.10841 2.09116 2.07657 2.11538 2.17654 2.09296 2.01330 2.10049 2.08513 2.09729 2.04257 2.11095 2.12966 2.12684 2.06660 2.08974 2.10560 2.09410 2.08348 2.09231 2.07382 2.11706 3.11965 0.00307 0.01671 -3.11100 -3.11250 0.03228 0.00633 -3.13657 0.00867 -3.07031 -3.09443 0.10977 -3.12832 -0.01195 -0.02700 3.08938 -2.88305 0.28851 0.29868 -2.81295 -3.12730 0.00010 -0.04526 3.08213 3.12845 0.01241 0.04739 -3.06865 0.88064 -1.19942 3.01669 -1.21430 2.98883 0.92175 2.99899 0.91893 -1.14814 2.37968 -0.79034 -1.79497 1.31820 0.22830 -2.94172 2.65940 -0.50753 -1.52388 1.59238 0.49234 -2.67459 0.00214 3.13569 3.13740 -0.01223 3.12287 0.00671 -0.01199 -3.12815 -3.12981 0.00856 0.00524 -3.13957 3.12208 -0.00543 -0.01149 -3.13900 -3.13413 0.00879 -0.00074 -3.14101 3.13700 -0.00405 -0.00125 3.14088 -3.14143 -0.00109 -0.00111 3.13923 -0.00266 3.14021 3.13839 -0.00191</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">-0.00005 -0.00004 -0.00007 -0.00005 -0.00002 0.00016 -0.00001 0.00002 -0.00001 -0.00003 -0.00009 -0.00001 0.00004 -0.00015 -0.00008 0.00008 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00005 0.00008 0.00007 0.00007 0.00005 -0.00003 -0.00002 -0.00002 0.00001 0.00000 -0.00009 -0.00026 0.00001 -0.00003 -0.00005 -0.00005 0.00010 0.00009 0.00011 -0.00020 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00008 -0.00002 0.00010 0.00001 -0.00002 0.00001 -0.00031 0.00028 0.00003 0.00000 0.00001 -0.00001 -0.00007 0.00010 -0.00003 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00007 -0.00002 -0.00002 0.00003 0.00005 0.00000 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00002 -0.00005 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00003 0.00003 0.00002 0.00002 0.00000 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">-0.00001 0.00002 -0.00012 0.00113 -0.00001 0.00016 0.00005 -0.00001 0.00001 0.00010 0.00002 -0.00006 -0.00005 0.00003 -0.00024 -0.00001 0.00001 0.00001 -0.00001 -0.00007 0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00005 -0.00008 0.00002 -0.00001 0.00004 -0.00001 0.00000 -0.00036 -0.00056 -0.00001 -0.00011 -0.00003 -0.00010 0.00013 0.00003 0.00011 -0.00014 0.00013 -0.00003 0.00001 -0.00006 -0.00001 -0.00004 0.00001 0.00007 -0.00002 -0.00002 0.00002 -0.00007 -0.00001 -0.00002 0.00003 0.00004 0.00006 -0.00010 0.00005 -0.00007 0.00002 -0.00016 0.00022 -0.00005 0.00002 0.00002 -0.00005 -0.00015 0.00002 0.00013 -0.00001 0.00002 -0.00002 -0.00013 0.00013 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00014 -0.00014 -0.00011 -0.00021 0.00027 0.00033 0.00026 0.00035 -0.00023 -0.00031 -0.00034 -0.00042 0.00006 0.00006 0.00018 0.00018 0.00034 0.00052 0.00023 0.00041 0.00004 0.00015 0.00013 0.00024 -0.00043 -0.00015 -0.00051 -0.00024 -0.00042 -0.00045 -0.00040 -0.00040 -0.00043 -0.00038 -0.00034 -0.00037 -0.00032 0.00003 -0.00014 0.00002 -0.00015 -0.00006 -0.00023 0.00085 0.00057 0.00093 0.00065 0.00086 0.00058 -0.00025 -0.00011 -0.00017 -0.00004 0.00018 0.00017 0.00010 0.00009 0.00003 -0.00002 0.00011 0.00006 0.00019 0.00009 0.00006 -0.00005 0.00017 0.00008 0.00031 0.00022 -0.00002 -0.00002 0.00004 0.00003 -0.00015 -0.00008 -0.00006 0.00001 0.00000 -0.00007 0.00001 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">-0.00001 -0.00015 -0.00029 0.00072 -0.00004 0.00027 -0.00016 0.00003 -0.00012 -0.00004 -0.00014 -0.00004 0.00015 0.00022 -0.00004 0.00021 0.00003 -0.00005 0.00001 0.00002 -0.00001 0.00002 0.00007 0.00009 0.00003 0.00016 0.00012 0.00003 0.00006 -0.00009 0.00005 0.00001 0.00017 -0.00005 0.00004 0.00001 0.00000 0.00000 0.00000 0.00011 -0.00010 -0.00001 -0.00044 -0.00005 -0.00010 0.00025 0.00013 0.00025 -0.00014 -0.00012 0.00001 0.00013 0.00002 0.00011 0.00004 0.00003 -0.00007 -0.00003 -0.00002 0.00005 -0.00003 0.00003 0.00000 -0.00007 0.00019 -0.00013 -0.00005 0.00020 -0.00015 0.00009 -0.00014 0.00005 0.00005 0.00002 -0.00006 0.00006 -0.00003 -0.00003 0.00010 -0.00013 0.00004 -0.00001 0.00005 -0.00004 0.00050 0.00063 0.00011 0.00004 -0.00065 -0.00076 0.00022 0.00040 -0.00021 -0.00014 -0.00030 -0.00023 0.00073 0.00060 0.00082 0.00069 0.00100 0.00083 0.00091 0.00074 -0.00040 -0.00033 -0.00048 -0.00040 -0.00001 -0.00005 0.00005 0.00002 0.00074 0.00075 0.00068 0.00075 0.00075 0.00068 0.00053 0.00053 0.00047 -0.00120 -0.00105 -0.00137 -0.00122 -0.00088 -0.00073 -0.00031 -0.00027 -0.00046 -0.00043 -0.00025 -0.00021 -0.00008 -0.00001 -0.00015 -0.00008 -0.00059 -0.00046 -0.00052 -0.00039 0.00001 0.00011 -0.00007 0.00004 0.00054 0.00046 0.00047 0.00040 0.00019 0.00001 0.00026 0.00008 0.00004 -0.00003 -0.00007 -0.00014 -0.00015 -0.00011 0.00003 0.00006 0.00000 -0.00004 0.00006 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">-0.00003 -0.00013 -0.00041 0.00185 -0.00005 0.00043 -0.00011 0.00002 -0.00011 0.00006 -0.00012 -0.00009 0.00010 0.00025 -0.00028 0.00020 0.00005 -0.00004 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00008 0.00001 0.00011 0.00004 0.00005 0.00005 -0.00005 0.00003 0.00000 -0.00019 -0.00062 0.00003 -0.00009 -0.00002 -0.00009 0.00012 0.00014 0.00001 -0.00015 -0.00031 -0.00009 -0.00009 0.00018 0.00012 0.00021 -0.00013 -0.00005 -0.00001 0.00011 0.00004 0.00005 0.00003 0.00001 -0.00004 0.00002 0.00004 -0.00005 0.00002 -0.00004 0.00002 -0.00023 0.00041 -0.00018 -0.00003 0.00022 -0.00019 -0.00006 -0.00012 0.00018 0.00004 0.00004 -0.00008 -0.00007 0.00010 -0.00003 0.00011 -0.00012 0.00001 -0.00004 0.00005 -0.00001 0.00036 0.00049 0.00000 -0.00017 -0.00038 -0.00043 0.00048 0.00075 -0.00044 -0.00045 -0.00064 -0.00065 0.00079 0.00066 0.00100 0.00087 0.00134 0.00136 0.00113 0.00115 -0.00036 -0.00018 -0.00035 -0.00016 -0.00044 -0.00020 -0.00046 -0.00022 0.00032 0.00029 0.00028 0.00035 0.00032 0.00030 0.00019 0.00016 0.00015 -0.00117 -0.00119 -0.00134 -0.00137 -0.00094 -0.00096 0.00053 0.00030 0.00046 0.00023 0.00060 0.00037 -0.00033 -0.00012 -0.00032 -0.00012 -0.00041 -0.00029 -0.00042 -0.00029 0.00004 0.00009 0.00005 0.00009 0.00073 0.00056 0.00053 0.00035 0.00036 0.00009 0.00057 0.00030 0.00002 -0.00005 -0.00003 -0.00010 -0.00029 -0.00019 -0.00003 0.00007 0.00000 -0.00010 0.00007 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">2.60132 1.90522 2.59648 2.18812 2.38855 2.48962 2.68739 1.86261 2.60442 1.93181 2.75629 2.66614 2.82212 2.69235 2.73288 2.91897 2.90889 2.09585 2.08278 2.84384 2.09770 2.08560 2.72849 2.76934 2.69789 2.71037 2.72717 2.65445 2.66128 2.66800 2.07334 2.06455 1.92154 1.82543 1.97148 1.88941 2.07270 2.06661 2.14320 2.10549 2.13205 2.04404 1.97123 1.90622 1.94059 1.88269 1.88181 1.87818 1.93892 1.91550 1.95784 1.88234 1.90384 1.86237 2.09501 2.04044 2.14772 2.06950 2.10860 2.10506 2.07976 2.09472 2.10842 2.09093 2.07697 2.11520 2.17652 2.09318 2.01310 2.10043 2.08500 2.09747 2.04261 2.11099 2.12958 2.12678 2.06669 2.08971 2.10570 2.09398 2.08350 2.09227 2.07387 2.11704 3.12001 0.00355 0.01671 -3.11117 -3.11288 0.03185 0.00681 -3.13582 0.00823 -3.07076 -3.09507 0.10912 -3.12753 -0.01128 -0.02600 3.09025 -2.88171 0.28987 0.29981 -2.81179 -3.12766 -0.00008 -0.04560 3.08197 3.12801 0.01221 0.04693 -3.06887 0.88096 -1.19912 3.01697 -1.21395 2.98915 0.92205 2.99918 0.91910 -1.14800 2.37851 -0.79153 -1.79632 1.31683 0.22736 -2.94268 2.65993 -0.50723 -1.52341 1.59261 0.49294 -2.67422 0.00181 3.13557 3.13708 -0.01235 3.12245 0.00642 -0.01241 -3.12844 -3.12978 0.00865 0.00528 -3.13948 3.12281 -0.00487 -0.01096 -3.13865 -3.13376 0.00888 -0.00017 -3.14071 3.13702 -0.00411 -0.00128 3.14078 3.14147 -0.00128 -0.00114 3.13930 -0.00266 3.14011 3.13847 -0.00195</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">0.000310 0.000056 0.005548 0.000744</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">-5.374243e-07</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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 4 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 17 18 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 27 14 28 15 16 17 29 18 30 8 13 15 14 16 10 15 21 22 16 23 24 12 13 17 14 18 19 20 20 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3766 1.0083 1.3742 1.1569 1.264 1.3172 1.4222 0.9856 1.3783 1.0222 1.4586 1.4109 1.4933 1.4246 1.4463 1.5445 1.5393 1.1091 1.1022 1.5049 1.1101 1.1036 1.4438 1.4654 1.4277 1.4342 1.4431 1.4046 1.4083 1.4119 1.0971 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">13 14 17 18 8 8 13 7 7 14 10 10 10 15 15 21 9 9 9 16 16 23 12 12 13 11 11 14 1 1 7 2 2 8 3 3 7 4 4 8 5 5 11 6 6 12 17 17 20 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 2 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">27 28 29 30 13 15 15 14 16 16 15 21 22 21 22 22 16 23 24 23 24 24 13 17 17 14 18 18 7 11 11 8 12 12 7 9 9 8 10 10 11 19 19 12 20 20 20 25 25 19 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">110.1071 104.6248 112.9561 108.2606 118.7582 118.4136 122.7894 120.6277 122.157 117.1233 112.9611 109.2232 111.1925 107.8594 107.8131 107.5994 111.0993 109.7529 112.1765 107.8436 109.0793 106.7036 120.0334 116.9084 123.0572 118.5724 120.8117 120.6142 119.1603 120.0211 120.8028 119.8146 118.9784 121.2021 124.7067 119.9179 115.3533 120.3492 119.4689 120.1659 117.0307 120.9483 122.0208 121.8592 118.4072 119.7335 120.6419 119.9832 119.3749 119.8804 118.8211 121.2985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">27 27 28 28 29 29 30 30 13 13 15 15 8 8 15 15 8 8 13 13 7 7 16 16 7 7 14 14 15 15 15 21 21 21 22 22 22 10 10 21 21 22 22 9 9 23 23 24 24 13 13 17 17 12 12 17 17 12 12 13 13 11 11 18 18 11 11 14 14 5 5 11 11 6 6 12 12 17 17 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 2 2 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">13 13 14 14 17 17 18 18 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 16 16 16 16 16 16 12 12 12 12 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">7 11 8 12 11 19 12 20 14 16 14 16 1 11 1 11 3 9 3 9 2 12 2 12 4 10 4 10 16 23 24 16 23 24 16 23 24 3 7 3 7 3 7 4 8 4 8 4 8 14 18 14 18 1 7 1 7 5 19 5 19 2 8 2 8 6 20 6 20 20 25 20 25 19 26 19 26 18 26 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">178.7426 0.1758 0.9575 -178.247 -178.3329 1.8493 0.3627 -179.7123 0.497 -175.9155 -177.2978 6.2896 -179.2397 -0.6845 -1.5469 177.0083 -165.1867 16.5304 17.1129 -161.17 -179.1809 0.0055 -2.5931 176.5933 179.2468 0.7112 2.7151 -175.8205 50.4568 -68.7216 172.8437 -69.5743 171.2472 52.8125 171.8294 52.651 -65.7837 136.3456 -45.283 -102.8443 75.5271 13.0807 -168.5479 152.3725 -29.0791 -87.3118 91.2367 28.2088 -153.2428 0.1226 179.6618 179.7599 -0.7009 178.9272 0.3843 -0.6869 -179.2297 -179.3252 0.4905 0.3001 -179.8842 178.8819 -0.3112 -0.6582 -179.8513 -179.5722 0.5037 -0.0424 -179.9665 179.7369 -0.2323 -0.0717 179.9592 180.0095 -0.0622 -0.0637 179.8645 -0.1526 179.921 179.8167</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="0.0039"
                                 y3="-2.7647"
                                 z3="0.0051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.0039"
                                 y3="2.7646"
                                 z3="-0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.4926"
                                 y3="-2.6735"
                                 z3="-0.0856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.4926" y3="2.6736" z3="0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.5502"
                                 y3="-2.7563"
                                 z3="-0.0204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.5501"
                                 y3="2.7563"
                                 z3="0.0201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.2051"
                                 y3="-0.6980"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.2052"
                                 y3="0.6980"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.7329"
                                 y3="-0.6735"
                                 z3="0.3461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.7331"
                                 y3="0.6734"
                                 z3="-0.3454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.2319"
                                 y3="-0.7071"
                                 z3="-0.0052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.2320"
                                 y3="0.7071"
                                 z3="0.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.0079"
                                 y3="-1.3969"
                                 z3="-0.0071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.0079"
                                 y3="1.3969"
                                 z3="0.0066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4785"
                                 y3="-1.4539"
                                 z3="0.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4785"
                                 y3="1.4538"
                                 z3="-0.0460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.4575"
                                 y3="-1.3934"
                                 z3="-0.0093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.4576"
                                 y3="1.3934"
                                 z3="0.0093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.6656"
                                 y3="-0.6957"
                                 z3="-0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.6656"
                                 y3="0.6957"
                                 z3="0.0049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.8033"
                                 y3="-0.5579"
                                 z3="1.4337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.5979"
                                 y3="-1.2544"
                                 z3="0.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.8040"
                                 y3="0.5579"
                                 z3="-1.4331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.5979"
                                 y3="1.2544"
                                 z3="-0.0068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.6171"
                                 y3="-1.2210"
                                 z3="-0.0080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.6115"
                                 y3="1.2311"
                                 z3="0.0089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.8454"
                                 y3="-3.1169"
                                 z3="0.3109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.8392"
                                 y3="3.0977"
                                 z3="-0.3662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4851"
                                 y3="-3.0236"
                                 z3="-0.0216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.6758"
                                 y3="3.1626"
                                 z3="0.1098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.14619999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10O6/c15-5-1-2-6(16)10-9(5)13(19)11-7(17)3-4-8(18)12(11)14(10)20/h1-2,15-16,19-20H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,9,10,17,18,15,16,11,12,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:30OOO1O1OOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;;s9;;s11;s1s7s11;s2s8s12;s3s7s9;s4s8s10;s5s11;s6s12;s17;s18s19;s9;s9;s10;s10;s19;s20;s1;s2;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.529308 0.000000 2.492022 5.981068 0.000000 5.981231 2.491964 5.349821 0.000000 2.554241 6.083093 5.043901 7.411124 0.000000 6.083139 2.554130 7.410987 5.043796 5.512749 0.000000 2.390429 3.665038 2.359591 3.610053 4.282443 5.102362 0.000000 3.665167 2.390391 3.609933 2.359606 5.102510 4.282442 1.396001 0.000000 4.288921 5.084167 2.392636 3.579050 6.629459 7.165605 2.551433 2.896645 0.000000 5.084320 4.289102 3.578837 2.392673 7.165775 6.629530 2.896751 2.551412 1.514038 0.000000 2.400214 3.685092 4.212493 5.030822 2.436671 3.705864 2.437024 2.813145 4.977327 5.164566 0.000000 3.685220 2.400174 5.030831 4.212626 3.705863 2.436564 2.813144 2.437223 5.164576 4.977542 1.414235 0.000000 1.367905 4.161518 2.808624 4.778070 2.882956 4.869558 1.399960 2.420797 3.826440 4.289017 1.404992 2.434210 0.000000 4.161617 1.367794 4.777987 2.808667 4.869609 2.882869 2.420746 1.400045 4.288986 3.826544 2.434159 1.405080 2.793834 0.000000 2.800628 4.891004 1.226761 4.127708 5.195044 6.558450 1.481554 2.500829 1.507516 2.500524 3.785155 4.294117 2.487620 3.782962 0.000000 4.891012 2.800639 4.127514 1.226895 6.558462 5.194968 2.500790 1.481411 2.500533 1.507543 4.293975 3.785227 3.782881 2.487607 2.909155 0.000000 2.817652 4.831923 5.113508 6.407251 1.366094 4.150837 3.728045 4.217748 6.242245 6.535148 1.404678 2.431902 2.449603 3.713027 4.936680 5.698420 0.000000 4.832059 2.817686 6.407274 5.113621 4.150839 1.366078 4.217749 3.728242 6.535121 6.242514 2.432006 1.404679 3.713095 2.449704 5.698557 4.936779 2.786862 0.000000 4.212610 5.043700 6.468517 7.020228 2.343170 3.627843 4.870703 5.066271 7.406831 7.532030 2.433727 2.808975 3.724306 4.214008 6.190910 6.509381 1.395104 2.413253 0.000000 5.043768 4.212560 7.020194 6.468534 3.627818 2.343212 5.066176 4.870804 7.531861 7.407022 2.809065 2.433627 4.214011 3.724306 6.509411 6.190902 2.413306 1.395016 1.391431 0.000000 4.620206 5.248075 2.915814 3.738919 6.878541 7.303963 2.970578 3.222563 1.095990 2.164769 5.238887 5.384841 4.159936 4.514765 2.117457 2.826932 6.479037 6.710839 7.607338 7.706974 0.000000 4.835892 6.103880 2.540648 4.457286 7.304235 8.196326 3.438129 3.914378 1.095437 2.142238 5.855449 6.151035 4.608029 5.314394 2.129108 3.439349 7.056790 7.535976 8.282375 8.490485 1.774577 0.000000 5.248700 4.620796 3.738646 2.915576 7.304485 6.878905 3.222852 2.970717 2.164937 1.096111 5.385110 5.239354 4.515008 4.160197 2.827017 2.117459 6.711271 6.479677 7.707634 7.608006 3.076289 2.447750 0.000000 6.103945 4.835860 4.457230 2.540638 8.196416 7.304131 3.914462 3.438027 2.142326 1.095486 6.150939 5.855545 5.314394 4.608023 3.439409 2.129120 7.535882 7.056887 8.490485 8.282374 2.447623 2.508844 1.774745 0.000000 4.872045 6.102349 7.256970 8.107058 2.574757 4.482432 5.845649 6.130399 8.375419 8.569039 3.423986 3.895720 4.612555 5.300787 7.099627 7.583109 2.166471 3.390992 1.086879 2.139920 8.568625 9.215074 8.724123 9.541689 0.000000 6.104781 4.863508 8.106977 7.249471 4.488783 2.564319 6.128159 5.841086 8.565642 8.370717 3.895961 3.419885 5.300922 4.606585 7.581471 7.093709 3.395298 2.160006 2.146500 1.086920 8.720059 9.538908 8.564648 9.209443 2.452165 0.000000 0.968953 5.950857 3.390584 6.687538 1.773735 6.122503 3.186217 4.342294 5.189631 5.979947 2.460983 3.855670 1.939312 4.600912 3.726131 5.662772 2.381564 4.799266 3.730302 4.752166 5.423981 5.761091 6.177589 6.988470 4.233421 5.760192 0.000000 5.933239 0.969357 6.009927 1.765552 6.773251 3.428285 3.830886 2.454813 4.806539 3.775225 4.346985 3.184714 4.587806 1.936305 4.855335 2.343553 5.582615 3.730218 5.900339 5.118647 5.038744 5.762693 4.047085 4.201755 6.967832 5.773649 6.474380 0.000000 3.498694 6.758452 5.988286 8.258471 0.972362 5.855186 5.235158 5.987458 7.599849 8.116346 3.231617 4.358357 3.838917 5.624281 6.167094 7.457361 1.927087 4.535041 2.334951 3.723772 7.830603 8.274408 8.243206 9.145293 2.128609 4.401384 2.662194 7.502575 0.000000 6.161594 1.729975 7.174525 4.197058 5.984556 0.968259 4.818274 3.792970 6.635174 5.971560 3.896774 2.497496 4.856397 2.431098 6.210825 4.494717 4.624108 1.936848 4.342675 3.171104 6.753915 7.673302 6.260448 6.558516 5.280253 3.515566 6.337360 2.560471 6.446697 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5267050 0.3226580 0.2012902</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.73735 -10.00409 -9.99484 -9.99093 -9.98466 -9.98205 -9.97708 -9.94441 -9.94237 -9.93065 -9.93004 -9.92085 -9.91998 -9.91424 -9.90553 -1.03272 -1.02553 -0.99481 -0.98941 -0.98244 -0.95710 -0.83409 -0.79130 -0.75267 -0.72585 -0.71688 -0.68168 -0.64099 -0.62798 -0.61032 -0.59522 -0.55981 -0.55834 -0.52603 -0.52022 -0.50046 -0.47329 -0.46462 -0.45602 -0.44273 -0.43447 -0.42467 -0.42157 -0.41087 -0.40358 -0.39234 -0.38623 -0.37871 -0.37328 -0.36822 -0.36331 -0.35368 -0.34873 -0.34596 -0.33332 -0.32805 -0.31104 -0.30353 -0.29524 -0.28485 -0.27462 -0.25667 -0.22488 -0.21997 -0.18163 -0.17795</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.10822 -0.08972 -0.03945 -0.02571 0.00539 0.00830 0.05582 0.06168 0.07290 0.09124 0.09955 0.10694 0.12839 0.13444 0.15013 0.15148 0.15565 0.15817 0.16016 0.17385 0.17843 0.18604 0.19069 0.19696 0.20364 0.22099 0.22952 0.23672 0.23879 0.24585 0.24919 0.25611 0.26334 0.27015 0.27486 0.28124 0.28651 0.29326 0.30638 0.31431 0.32643 0.33114 0.34056 0.34682 0.35097 0.35410 0.35812 0.36698 0.36898 0.37367 0.37836 0.39067 0.39925 0.41013 0.41524 0.42932 0.43568 0.44012 0.45315 0.45923 0.46568 0.47453 0.48487 0.49039 0.50175 0.51192 0.53429 0.53804 0.55040 0.55456 0.57117 0.58293 0.58857 0.59682 0.60712 0.64422 0.65174 0.65969 0.68335 0.68446 0.69669 0.70274 0.72253 0.72509 0.73768 0.76853 0.77721 0.79277 0.82071 0.82761 0.82991 0.85135 0.86115 0.87485 0.89230 0.89524 0.90117 0.92790 0.95316 0.97149 0.98237 0.99300 1.01144 1.03251 1.04967 1.05979 1.06692 1.09873 1.09948 1.11460 1.12143 1.13345 1.17111 1.17701 1.17854 1.21544 1.23597 1.23809 1.24745 1.26179 1.29477 1.35168 1.40595 1.63829 1.66425 1.70264 1.72647 1.77176 1.80536 22.22915 22.46072 22.51469 22.54484 22.57015 22.58624 22.60216 22.61785 22.67349 22.67894 22.71971 22.76933 22.79034 22.84267 41.47814 41.49948 41.52627 41.53451 41.55082 41.58920</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="220">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="220">-18.83217 -18.81432 -18.78492 -18.78428 -18.77397 -18.73735 -10.00409 -9.99484 -9.99093 -9.98466 -9.98205 -9.97708 -9.94441 -9.94237 -9.93065 -9.93004 -9.92085 -9.91998 -9.91424 -9.90553 -1.03272 -1.02553 -0.99481 -0.98941 -0.98244 -0.95710 -0.83409 -0.79130 -0.75267 -0.72585 -0.71688 -0.68168 -0.64099 -0.62798 -0.61032 -0.59522 -0.55981 -0.55834 -0.52603 -0.52022 -0.50046 -0.47329 -0.46462 -0.45602 -0.44273 -0.43447 -0.42467 -0.42157 -0.41087 -0.40358 -0.39234 -0.38623 -0.37871 -0.37328 -0.36822 -0.36331 -0.35368 -0.34873 -0.34596 -0.33332 -0.32805 -0.31104 -0.30353 -0.29524 -0.28485 -0.27462 -0.25667 -0.22488 -0.21997 -0.18163 -0.17795 -0.10822 -0.08972 -0.03945 -0.02571 0.00539 0.00830 0.05582 0.06168 0.07290 0.09124 0.09955 0.10694 0.12839 0.13444 0.15013 0.15148 0.15565 0.15817 0.16016 0.17385 0.17843 0.18604 0.19069 0.19696 0.20364 0.22099 0.22952 0.23672 0.23879 0.24585 0.24919 0.25611 0.26334 0.27015 0.27486 0.28124 0.28651 0.29326 0.30638 0.31431 0.32643 0.33114 0.34056 0.34682 0.35097 0.35410 0.35812 0.36698 0.36898 0.37367 0.37836 0.39067 0.39925 0.41013 0.41524 0.42932 0.43568 0.44012 0.45315 0.45923 0.46568 0.47453 0.48487 0.49039 0.50175 0.51192 0.53429 0.53804 0.55040 0.55456 0.57117 0.58293 0.58857 0.59682 0.60712 0.64422 0.65174 0.65969 0.68335 0.68446 0.69669 0.70274 0.72253 0.72509 0.73768 0.76853 0.77721 0.79277 0.82071 0.82761 0.82991 0.85135 0.86115 0.87485 0.89230 0.89524 0.90117 0.92790 0.95316 0.97149 0.98237 0.99300 1.01144 1.03251 1.04967 1.05979 1.06692 1.09873 1.09948 1.11460 1.12143 1.13345 1.17111 1.17701 1.17854 1.21544 1.23597 1.23809 1.24745 1.26179 1.29477 1.35168 1.40595 1.63829 1.66425 1.70264 1.72647 1.77176 1.80536 22.22915 22.46072 22.51469 22.54484 22.57015 22.58624 22.60216 22.61785 22.67349 22.67894 22.71971 22.76933 22.79034 22.84267 41.47814 41.49948 41.52627 41.53451 41.55082 41.58920</array>
                     <matrix cols="220"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <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>
                     </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="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2839 -0.3615 0.0273</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3038</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.6367 -127.7494 -113.2136</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.4826 -1.4996 -5.2667</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.8966 -16.2161 -1.6804 20.4826 -1.4996 -5.2667</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-52.2514 0.2525 -0.1929 -73.4608 -61.7086 -0.9219 12.8026 0.1734 0.9493 -5.0135</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3496.4085 -2302.4203 -133.3861 224.5353 -0.8403 187.2150 -43.0727 0.3642 3.0724 -1117.9198 -714.3179 -394.6647 -4.8758 -14.0117 -4.1936</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="-0.016159"
                                 y3="-2.856847"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.003554"
                                 y3="2.75658"
                                 z3="-0.063197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.704185"
                                 y3="-2.730342"
                                 z3="-0.263593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.387472"
                                 y3="2.750727"
                                 z3="-0.188865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.559827"
                                 y3="-2.805978"
                                 z3="0.059255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.529235"
                                 y3="2.823056"
                                 z3="0.005006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.222749"
                                 y3="-0.797445"
                                 z3="-0.047948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.661137"
                                 z3="-0.058384">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
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                                 id="a9"
                                 x3="3.739422"
                                 y3="-0.636503"
                                 z3="0.408743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.739423"
                                 z3="-0.292588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.742485"
                                 z3="0.001426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-1.272162"
                                 y3="0.701344"
                                 z3="-0.002368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.011584"
                                 y3="-1.480524"
                                 z3="-0.025879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.01059"
                                 y3="1.382708"
                                 z3="-0.035888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.538334"
                                 y3="-1.503085"
                                 z3="-0.010594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.434797"
                                 y3="1.434521"
                                 z3="-0.16809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.552129"
                                 y3="-1.383958"
                                 z3="0.040515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.508782"
                                 y3="1.445004"
                                 z3="0.016935">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a19"
                                 x3="-3.752422"
                                 y3="-0.654722"
                                 z3="0.063755">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
                                 x3="-3.737088"
                                 y3="0.757005"
                                 z3="0.050521">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a21"
                                 x3="3.683649"
                                 y3="-0.48606"
                                 z3="1.506171">
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                                 id="a22"
                                 x3="4.657763"
                                 y3="-1.20795"
                                 z3="0.196962">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a23"
                                 x3="3.977758"
                                 y3="0.605771"
                                 z3="-1.373588">
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                                 id="a24"
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                                 y3="1.397392"
                                 z3="0.108239">
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                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-4.713986"
                                 y3="-1.182232"
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                                 x3="-4.664131"
                                 y3="1.334843"
                                 z3="0.067051">
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                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-0.96371"
                                 y3="-3.199732"
                                 z3="0.03436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.124728"
                                 y3="3.036073"
                                 z3="-0.120813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-3.469466"
                                 y3="-3.185511"
                                 z3="0.059714">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.563697"
                                 y3="3.157487"
                                 z3="-0.024418">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.14619999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10O6/c15-5-1-2-7(17)11-9(5)13(18)10-6(16)3-4-8-12(10)14(11)20-21-19-8/h1-2,15,17-18H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,9,10,17,15,18,16,11,7,12,8,13,14,5,3,6,1,4,2,28/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.2/rA:30OOO1OOOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHH2HH/rB:;;;;;;s7;;s9;;s11;s1s7s11;s2s8s12;s3s7s9;s4s8s10;s5s11;s6s12;s17;s18s19;s9;s9;s10;s10;s19;s20;s1;s2s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.613818 0.000000 2.736016 6.118813 0.000000 6.103934 2.387235 5.490720 0.000000 2.544866 6.126007 5.274445 7.444077 0.000000 6.211029 2.534579 7.635513 4.921059 5.629378 0.000000 2.403817 3.757361 2.444841 3.737105 4.284107 5.214232 0.000000 3.728490 2.421707 3.708687 2.398364 5.128667 4.326226 1.458629 0.000000 4.381934 5.068771 2.430621 3.695704 6.671529 7.171305 2.562833 2.874363 0.000000 5.225563 4.273245 3.628056 2.439313 7.258188 6.635644 2.979681 2.558158 1.544548 0.000000 2.461911 3.726691 4.458031 5.066488 2.430271 3.778947 2.501142 2.863209 5.034347 5.262576 0.000000 3.773364 2.419741 5.258902 4.198531 3.736735 2.466160 2.910846 2.490656 5.203347 5.044412 1.443844 0.000000 1.376575 4.237295 2.998992 4.866776 2.873607 4.986012 1.410908 2.469517 3.869278 4.387761 1.465430 2.519952 0.000000 4.239711 1.374217 4.933460 2.765064 4.904360 2.901698 2.504862 1.424596 4.282230 3.837364 2.474347 1.434204 2.863249 0.000000 2.891058 4.957078 1.263991 4.260218 5.262476 6.663032 1.493348 2.535871 1.539293 2.570994 3.890723 4.402210 2.550064 3.850384 0.000000 4.944825 2.769437 4.174659 1.317220 6.555897 5.157480 2.542669 1.446330 2.514741 1.504919 4.306712 3.782400 3.808213 2.449506 2.943647 0.000000 2.932948 4.866860 5.434526 6.445765 1.422164 4.207226 3.821195 4.289825 6.346487 6.671585 1.427656 2.447170 2.543247 3.757618 5.092113 5.732083 0.000000 4.971859 2.835223 6.684852 5.071545 4.251499 1.378255 4.353977 3.808622 6.597442 6.319678 2.510358 1.443133 3.846628 2.499527 5.845115 4.947051 2.829393 0.000000 4.337405 5.075476 6.789929 7.025610 2.459717 3.687082 4.978471 5.142658 7.499805 7.652678 2.477461 2.827540 3.831952 4.261731 6.348139 6.534552 1.404646 2.440836 0.000000 5.187272 4.243069 7.331457 6.445344 3.752448 2.393647 5.198653 4.956752 7.613698 7.508703 2.881221 2.466122 4.346464 3.779650 6.670282 6.212808 2.447029 1.408264 1.411872 0.000000 4.645170 5.149827 3.021294 3.876856 6.815906 7.197477 2.927162 3.137768 1.109095 2.178017 5.190476 5.314667 4.122000 4.417877 2.155612 2.837501 6.468331 6.655302 7.576554 7.663646 0.000000 4.960159 6.119382 2.519178 4.579761 7.393664 8.242500 3.468114 3.923496 1.102159 2.197994 5.956499 6.232909 4.682601 5.344085 2.149922 3.472391 7.213737 7.643949 8.429414 8.622994 1.784391 0.000000 5.461500 4.705039 3.739482 2.921200 7.512195 7.011264 3.363987 3.058043 2.185578 1.110055 5.596794 5.426880 4.699339 4.277849 2.894299 2.126213 6.971236 6.686783 7.963070 7.846643 3.093801 2.493716 0.000000 6.244703 4.752163 4.538518 2.571672 8.262978 7.225991 3.992334 3.420759 2.211451 1.103644 6.212422 5.868604 5.398579 4.566857 3.534073 2.137435 7.631325 7.063502 8.556242 8.315952 2.501812 2.608918 1.776089 0.000000 4.988242 6.147668 7.586374 8.122704 2.697794 4.563246 5.950862 6.213206 8.476888 8.701349 3.465915 3.924680 4.713353 5.358868 7.260154 7.617130 2.171883 3.430901 1.097145 2.171814 8.544119 9.372361 8.994124 9.620275 0.000000 6.259265 4.881146 8.421825 7.196896 4.644841 2.603153 6.262207 5.921458 8.638441 8.456540 3.973690 3.451318 5.438853 4.654925 7.741794 7.103520 3.442838 2.158744 2.188513 1.092510 8.664421 9.663353 8.791429 9.218404 2.517702 0.000000 1.008266 6.035128 3.709792 6.832877 1.644156 6.222998 3.249363 4.435399 5.369335 6.162201 2.477394 3.913424 1.966177 4.681039 3.891651 5.750403 2.412498 4.895010 3.775560 4.831941 5.579265 5.966121 6.393925 7.182186 4.258910 5.852909 0.000000 6.003561 1.156921 5.980520 1.296370 6.909264 3.662329 3.835463 2.377569 4.539259 3.502650 4.479084 3.348144 4.658311 2.007430 4.755459 2.069658 5.751694 3.968989 6.119038 5.372221 4.647642 5.531280 3.951657 3.807550 7.206275 6.036585 6.578063 0.000000 3.469425 6.883707 6.198844 8.342927 0.985641 6.081933 5.266054 6.064542 7.654236 8.237029 3.282888 4.465383 3.856327 5.730757 6.239323 7.500460 2.021749 4.729314 2.546562 3.951600 7.781152 8.365491 8.478756 9.240176 2.358616 4.675562 2.505924 7.736105 0.000000 6.210289 1.618181 7.275889 3.975454 6.046667 1.022239 4.838008 3.737405 6.534911 5.856677 3.910560 2.473483 4.890828 2.358414 6.208687 4.356284 4.648219 1.956398 4.396729 3.239067 6.569078 7.603461 6.248139 6.367211 5.363886 3.597650 6.385740 2.692891 6.623644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5055363 0.3140393 0.1950104</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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8825 LenP2D= 29353.</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= 220 RedAO= T EigKep= 1.07D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 213 213 213 213 MxSgAt= 30 MxSgA2= 30.</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">-989.266409797784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.288372838287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021963040503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.618905297555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.669467540732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.504322565207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.885417267652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.426429931325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.077892633883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.545702082275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119272150951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.618974562904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073272480628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.622336721631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003362158727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.622923987069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000587265438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623071428267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147441199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623097661117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026232850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623131661288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623156470429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024809142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623167291414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010820984</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623046894607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000120396807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623047315253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000420646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623047176947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000138306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623047465682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623047490376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623047491464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623047491577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623047491548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.623047491554</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">-989.623047492</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.869175007156e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.450716887524e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.907207570330e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   939524096 MDV=   643857442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857442 LenY=   643808601</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=  24310 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">-1.29196655e+00 -1.42224874e-01 1.07507606e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023076114 -0.001599405 -0.001071413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045805626 0.011771090 0.000626371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015001783 -0.054511087 -0.007952042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008087688 0.077861160 -0.000194536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020772389 -0.034961154 0.002776255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029424725 0.005499579 0.000088077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006082933 -0.030047899 -0.006482194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008289437 0.025222405 0.000755430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005146224 -0.005103855 -0.005038750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003957642 0.009255085 0.010364782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006128364 -0.008863811 0.000025155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003118741 0.007685323 0.003080771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017811747 -0.012647605 0.003496537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021840689 -0.008683170 -0.000511269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008716647 0.031000034 0.007339008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006724199 -0.064490539 -0.009890261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028616394 0.025937718 -0.000812052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021646428 0.009989245 0.000204905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001860081 0.002982721 -0.000380360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008834251 0.005744336 -0.000740195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001770653 0.002241793 0.007342564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003198433 -0.005830233 0.001813447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000675695 -0.001732483 -0.007418230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003772254 0.006422498 -0.002186046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005654971 -0.005087132 -0.000080387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000938116 0.005722288 0.000176457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025829172 -0.012663280 -0.000263440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032307756 0.014484652 0.005469118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010672968 -0.009139756 -0.000051931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028459082 0.013541480 -0.000485771</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077861160</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017990305</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">1</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">-989.670262761152</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670285350881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022589729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670273228138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012122743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670285986289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012758152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670286646822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000660532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670286673740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670286676997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670286677127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670286677163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670286677210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</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">-989.670286677</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.852469816436e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.397946557955e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.881769994714e+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=301063475.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166450 IEndB=      166450 NGot=   939524096 MDV=   643857442</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857442 LenY=   643808601</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=  24310 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"/>
                  </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="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="220">-18.841762 -18.801400 -18.792448 -18.789032 -18.788771 -18.744434 -10.013217 -10.003859 -10.002906 -9.996945 -9.993047 -9.986280 -9.959194 -9.951660 -9.945735 -9.942541 -9.933391 -9.931457 -9.927988 -9.914203 -1.017112 -1.005453 -0.979839 -0.978575 -0.954080 -0.939124 -0.822328 -0.787284 -0.748143 -0.717921 -0.712936 -0.684312 -0.639287 -0.628837 -0.606944 -0.582557 -0.559195 -0.547475 -0.518271 -0.512151 -0.496971 -0.474530 -0.462263 -0.452713 -0.437315 -0.431168 -0.426312 -0.417105 -0.411366 -0.399383 -0.391398 -0.383090 -0.378127 -0.374071 -0.368686 -0.363163 -0.358788 -0.347532 -0.345984 -0.332256 -0.326069 -0.305780 -0.304623 -0.294653 -0.293403 -0.273475 -0.257417 -0.242941 -0.222218 -0.189091 -0.185800 -0.124608 -0.096529 -0.050628 -0.037892 -0.008253 -0.001384 0.048075 0.059724 0.063815 0.084940 0.093900 0.101019 0.125109 0.127660 0.133067 0.135397 0.141260 0.142545 0.154574 0.165980 0.175159 0.180999 0.188766 0.191935 0.199782 0.209687 0.213351 0.219067 0.224535 0.234646 0.241078 0.249087 0.254236 0.265120 0.268781 0.274347 0.279246 0.287843 0.289529 0.299325 0.306106 0.325901 0.328439 0.334025 0.339262 0.345352 0.351748 0.356263 0.363812 0.366797 0.370090 0.373947 0.385570 0.394740 0.402018 0.412037 0.413888 0.421331 0.437663 0.447847 0.458609 0.465870 0.470894 0.478029 0.483714 0.492644 0.500107 0.516826 0.523000 0.544261 0.554803 0.567453 0.570943 0.585057 0.590082 0.597519 0.626047 0.634777 0.667666 0.671507 0.674184 0.681129 0.710511 0.718731 0.728490 0.753326 0.769098 0.790542 0.798646 0.810630 0.821995 0.836866 0.850866 0.869092 0.875696 0.892378 0.901126 0.924630 0.939998 0.967366 0.979029 0.985048 1.001697 1.037160 1.050486 1.071053 1.094874 1.100564 1.115649 1.125055 1.140325 1.146729 1.156784 1.173996 1.188719 1.203906 1.233503 1.238194 1.248563 1.298920 1.308565 1.351405 1.397117 1.632643 1.652374 1.718146 1.755573 1.770438 1.799239 22.222728 22.447664 22.513175 22.532382 22.560087 22.579060 22.589125 22.607032 22.646787 22.671361 22.691779 22.741084 22.755385 22.788376 41.464318 41.510815 41.528827 41.540290 41.551774 41.566392</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="220">29.117169 29.116687 29.116015 29.115369 29.115862 29.116798 15.955386 15.953839 15.955548 15.955353 15.955430 15.955899 15.952652 15.951622 15.954397 15.951403 15.952424 15.954162 15.955599 15.955694 2.536380 2.371752 2.536238 2.597948 2.748063 2.635729 1.633802 1.620282 1.555686 1.910041 1.600473 1.891570 1.762649 1.556237 1.535526 1.830940 1.686595 1.699249 1.789462 1.681370 1.647004 1.667963 1.719967 1.433602 1.335725 1.813489 1.612366 1.167931 1.884992 1.712795 1.457935 1.696930 1.598095 1.705127 1.519369 2.152423 1.805462 1.626140 1.750645 1.905509 1.747881 2.202889 1.911141 2.248456 2.029710 1.798452 1.407270 2.546868 1.946733 2.424683 1.908637 1.878015 1.888820 1.824653 1.835598 1.596235 1.995258 1.795166 1.791216 1.938592 2.223427 1.649702 1.488458 2.019771 1.824566 2.254411 1.978014 1.649941 1.564007 1.198328 1.523290 1.420138 2.294325 1.570552 1.412286 1.839905 2.053472 1.987593 1.999356 1.685592 1.263134 1.749421 1.970168 1.533677 1.435494 1.848759 1.334322 1.608717 1.564832 1.725341 2.201014 1.876692 1.762619 1.640823 2.082748 1.956412 1.465894 2.116399 1.846229 1.690110 1.965572 1.875561 1.708972 2.097084 2.149803 1.978398 2.650639 2.232503 2.318972 1.899814 2.032661 1.894592 1.863814 2.431467 2.000175 2.390257 1.990688 2.475137 2.595604 2.427077 1.914696 2.513102 1.987491 2.339873 2.375563 2.218592 3.209772 3.111183 2.079154 2.943499 2.618735 2.592650 2.549705 2.585367 2.566744 2.572077 2.583889 2.608168 2.366685 2.742863 2.422243 2.597799 2.376256 2.287148 2.334195 2.578029 2.754482 2.739363 2.939092 2.895801 2.826490 2.792486 2.629207 2.811640 2.878769 2.952679 2.922800 2.897497 2.932852 2.872844 2.965061 2.905903 2.745981 2.907177 2.940823 3.000186 2.988407 2.859781 3.094668 3.134064 3.144238 3.422403 2.724124 2.992152 5.187300 5.048877 5.232283 5.198299 5.061206 5.137774 57.413568 57.412414 57.413760 57.410884 57.410284 57.407147 57.407910 57.396267 57.382105 57.403639 57.393620 57.397710 57.394360 57.381864 105.846131 105.844492 105.846226 105.846529 105.841638 105.841288</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.852469816436D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5149.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T20:45:28.000+02:00</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.347907 -0.486145 -0.148011 -0.252585 -0.492977 -0.399902 0.097872 0.118372 -0.521035 -0.518413 0.141044 0.187617 -0.122934 -0.013226 0.047559 0.108161 0.235690 0.065748 -0.436371 -0.371860 0.251322 0.255164 0.255936 0.254259 0.225441 0.265563 0.400787 0.402048 0.386712 0.412075</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>
                  </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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.360142 -0.545374 -0.173910 -0.345485 -0.550812 -0.400233 0.154948 0.112073 -0.522830 -0.501496 0.132149 0.139731 -0.105716 0.033344 0.037624 0.166110 0.235048 0.083451 -0.379477 -0.354041 0.238578 0.256612 0.256110 0.257194 0.228243 0.265317 0.415149 0.411986 0.392659 0.423191</array>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.49384787e+00 -3.66313883e-01 2.34706788e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9547</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">24.5008 1.0527 -1.7464</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.0068 -17.8357 -3.1712 24.5008 1.0527 -1.7464</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-57.6434 -16.8727 6.7258 -81.6859 -54.6479 7.8220 12.8672 0.7498 9.3823 -2.6273</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3544.2861 -2419.0586 -140.7159 283.6799 27.5260 264.3344 6.8187 31.6307 17.4019 -1134.4293 -739.9404 -421.8034 -5.1727 27.3482 0.0417</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">-989.6702867</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.769E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.094E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.6180726,-13.260371,-2.3577016,18.215764,0.7826416,-1.2984072</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H10O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4938479 -0.3663139 0.2347068</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="-0.01615854"
                        y3="-2.85684711"
                        z3="0.00005229">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000002400 -0.000007265 0.000028188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000143045 0.000056583 0.000012116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000004006 0.000026410 -0.000017322</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000078083 0.000150400 -0.000051874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008803 0.000022065 -0.000028485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000003154 0.000015513 0.000016406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000044972 0.000009217 -0.000009469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014894 -0.000036188 -0.000022388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004103 -0.000072538 0.000071320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017315 0.000068869 -0.000035794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007690 0.000020218 0.000023897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000011332 -0.000008884 -0.000021537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000035728 -0.000026507 -0.000016554</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000044611 0.000032243 -0.000005355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000033445 -0.000034450 -0.000018225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000026848 -0.000088691 0.000068820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000097116 -0.000050772 0.000007884</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000045792 0.000010294 0.000017188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000040439 0.000038181 -0.000016564</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000016576 -0.000013309 0.000003344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010317 0.000015764 -0.000011766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005799 0.000006934 -0.000001079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006238 -0.000020405 -0.000003546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002737 -0.000009284 -0.000003770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001407 -0.000011128 -0.000007271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000622 0.000008745 -0.000003424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000016174 0.000059459 -0.000013041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000014110 -0.000128868 0.000063462</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000018197 -0.000008282 0.000013902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000024598 -0.000024326 -0.000039064</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.0035543"
                        y3="2.75657989"
                        z3="-0.06319651"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.70418507"
                        y3="-2.73034201"
                        z3="-0.26359341"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.38747163"
                        y3="2.75072676"
                        z3="-0.18886549"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.5598269"
                        y3="-2.8059775"
                        z3="0.05925525"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.52923519"
                        y3="2.82305595"
                        z3="0.00500579"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.22274899"
                        y3="-0.7974447"
                        z3="-0.04794754"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.21754007"
                        y3="0.6611373"
                        z3="-0.05838377"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.739422"
                        y3="-0.63650252"
                        z3="0.40874349"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.7637511"
                        y3="0.73942253"
                        z3="-0.29258771"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.27730113"
                        y3="-0.74248547"
                        z3="0.00142577"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.27216179"
                        y3="0.70134449"
                        z3="-0.00236818"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.01158387"
                        y3="-1.48052355"
                        z3="-0.02587945"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.01059008"
                        y3="1.38270756"
                        z3="-0.03588751"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.53833405"
                        y3="-1.50308523"
                        z3="-0.01059399"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.43479656"
                        y3="1.43452148"
                        z3="-0.16808978"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.55212912"
                        y3="-1.38395805"
                        z3="0.04051491"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.50878229"
                        y3="1.44500422"
                        z3="0.01693451"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.75242235"
                        y3="-0.65472164"
                        z3="0.06375527"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.73708813"
                        y3="0.75700507"
                        z3="0.05052145"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.68364909"
                        y3="-0.48605952"
                        z3="1.50617118"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.6577632"
                        y3="-1.2079501"
                        z3="0.19696222"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.97775765"
                        y3="0.60577126"
                        z3="-1.37358762"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.55396865"
                        y3="1.39739229"
                        z3="0.10823883"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.71398636"
                        y3="-1.18223194"
                        z3="0.09300603"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.66413094"
                        y3="1.3348429"
                        z3="0.06705078"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.9637103"
                        y3="-3.19973179"
                        z3="0.03436009"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.12472764"
                        y3="3.03607337"
                        z3="-0.1208127"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.46946556"
                        y3="-3.18551106"
                        z3="0.05971363"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.56369746"
                        y3="3.15748714"
                        z3="-0.02441783"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.14619999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H10O6/c15-5-1-2-7(17)11-9(5)13(18)10-6(16)3-4-8-12(10)14(11)20-21-19-8/h1-2,15,17-18H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,9,10,17,15,18,16,11,7,12,8,13,14,5,3,6,1,4,2,28/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.2/rA:30OOO1OOOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHH2HH/rB:;;;;;;s7;;s9;;s11;s1s7s11;s2s8s12;s3s7s9;s4s8s10;s5s11;s6s12;s17;s18s19;s9;s9;s10;s10;s19;s20;s1;s2s4;s5;s6;/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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066485</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-May-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H10O6)]</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="-0.01616"
                        y3="-2.85685"
                        z3="0.00005"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.00355"
                        y3="2.75658"
                        z3="-0.0632"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.70419"
                        y3="-2.73034"
                        z3="-0.26359"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.38747"
                        y3="2.75073"
                        z3="-0.18887"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.55983"
                        y3="-2.80598"
                        z3="0.05926"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.52924"
                        y3="2.82306"
                        z3="0.00501"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.22275"
                        y3="-0.79745"
                        z3="-0.04795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.21754"
                        y3="0.66114"
                        z3="-0.05838"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.73942"
                        y3="-0.6365"
                        z3="0.40874"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.76375"
                        y3="0.73942"
                        z3="-0.29259"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.2773"
                        y3="-0.74249"
                        z3="0.00143"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.27216"
                        y3="0.70134"
                        z3="-0.00237"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.01158"
                        y3="-1.48052"
                        z3="-0.02588"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.01059"
                        y3="1.38271"
                        z3="-0.03589"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.53833"
                        y3="-1.50309"
                        z3="-0.01059"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4348"
                        y3="1.43452"
                        z3="-0.16809"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.55213"
                        y3="-1.38396"
                        z3="0.04052"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.50878"
                        y3="1.4450"
                        z3="0.01694"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.75242"
                        y3="-0.65472"
                        z3="0.06376"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.73709"
                        y3="0.75701"
                        z3="0.05052"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.68365"
                        y3="-0.48606"
                        z3="1.50617"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.65776"
                        y3="-1.20795"
                        z3="0.19696"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.97776"
                        y3="0.60577"
                        z3="-1.37359"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.55397"
                        y3="1.39739"
                        z3="0.10824"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.71399"
                        y3="-1.18223"
                        z3="0.09301"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.66413"
                        y3="1.33484"
                        z3="0.06705"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.96371"
                        y3="-3.19973"
                        z3="0.03436"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.12473"
                        y3="3.03607"
                        z3="-0.12081"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.46947"
                        y3="-3.18551"
                        z3="0.05971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.5637"
                        y3="3.15749"
                        z3="-0.02442"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a28" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a29" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C 14 H 10 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.14619999999985</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/C14H10O6/c15-5-1-2-7(17)11-9(5)13(18)10-6(16)3-4-8-12(10)14(11)20-21-19-8/h1-2,15,17-18H,3-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,9,10,17,15,18,16,11,7,12,8,13,14,5,3,6,1,4,2,28/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.2/rA:30OOO1OOOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHH2HH/rB:;;;;;;s7;;s9;;s11;s1s7s11;s2s8s12;s3s7s9;s4s8s10;s5s11;s6s12;s17;s18s19;s9;s9;s10;s10;s19;s20;s1;s2s4;s5;s6;/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-14091.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=000066485-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">000066485</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 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 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="30">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000133 0.000043 0.019162 0.003206</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">-9.538428e-07</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">1541.2592827425</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-0.016159"
                                 y3="-2.856847"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.003554"
                                 y3="2.75658"
                                 z3="-0.063197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.704185"
                                 y3="-2.730342"
                                 z3="-0.263593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.387472"
                                 y3="2.750727"
                                 z3="-0.188865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.559827"
                                 y3="-2.805978"
                                 z3="0.059255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.529235"
                                 y3="2.823056"
                                 z3="0.005006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.222749"
                                 y3="-0.797445"
                                 z3="-0.047948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.21754"
                                 y3="0.661137"
                                 z3="-0.058384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.739422"
                                 y3="-0.636503"
                                 z3="0.408743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.763751"
                                 y3="0.739423"
                                 z3="-0.292588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.277301"
                                 y3="-0.742485"
                                 z3="0.001426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.272162"
                                 y3="0.701344"
                                 z3="-0.002368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.011584"
                                 y3="-1.480524"
                                 z3="-0.025879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.01059"
                                 y3="1.382708"
                                 z3="-0.035888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.538334"
                                 y3="-1.503085"
                                 z3="-0.010594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.434797"
                                 y3="1.434521"
                                 z3="-0.16809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.552129"
                                 y3="-1.383958"
                                 z3="0.040515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.508782"
                                 y3="1.445004"
                                 z3="0.016935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.752422"
                                 y3="-0.654722"
                                 z3="0.063755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.737088"
                                 y3="0.757005"
                                 z3="0.050521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.683649"
                                 y3="-0.48606"
                                 z3="1.506171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.657763"
                                 y3="-1.20795"
                                 z3="0.196962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.977758"
                                 y3="0.605771"
                                 z3="-1.373588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.553969"
                                 y3="1.397392"
                                 z3="0.108239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.713986"
                                 y3="-1.182232"
                                 z3="0.093006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.664131"
                                 y3="1.334843"
                                 z3="0.067051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.96371"
                                 y3="-3.199732"
                                 z3="0.03436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.124728"
                                 y3="3.036073"
                                 z3="-0.120813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.469466"
                                 y3="-3.185511"
                                 z3="0.059714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.563697"
                                 y3="3.157487"
                                 z3="-0.024418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.14619999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10O6/c15-5-1-2-7(17)11-9(5)13(18)10-6(16)3-4-8-12(10)14(11)20-21-19-8/h1-2,15,17-18H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,9,10,17,15,18,16,11,7,12,8,13,14,5,3,6,1,4,2,28/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.2/rA:30OOO1OOOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHH2HH/rB:;;;;;;s7;;s9;;s11;s1s7s11;s2s8s12;s3s7s9;s4s8s10;s5s11;s6s12;s17;s18s19;s9;s9;s10;s10;s19;s20;s1;s2s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.613818 0.000000 2.736016 6.118814 0.000000 6.103935 2.387235 5.490720 0.000000 2.544865 6.126008 5.274445 7.444078 0.000000 6.211028 2.534579 7.635513 4.921059 5.629379 0.000000 2.403816 3.757361 2.444841 3.737106 4.284108 5.214232 0.000000 3.728490 2.421707 3.708686 2.398365 5.128667 4.326226 1.458629 0.000000 4.381934 5.068772 2.430620 3.695704 6.671529 7.171305 2.562833 2.874364 0.000000 5.225564 4.273245 3.628056 2.439313 7.258189 6.635643 2.979682 2.558158 1.544548 0.000000 2.461911 3.726690 4.458031 5.066488 2.430272 3.778946 2.501141 2.863209 5.034347 5.262575 0.000000 3.773364 2.419741 5.258901 4.198532 3.736735 2.466161 2.910846 2.490657 5.203347 5.044412 1.443843 0.000000 1.376575 4.237295 2.998992 4.866777 2.873607 4.986013 1.410908 2.469517 3.869278 4.387762 1.465431 2.519952 0.000000 4.239711 1.374216 4.933461 2.765064 4.904360 2.901697 2.504863 1.424596 4.282231 3.837364 2.474347 1.434205 2.863250 0.000000 2.891059 4.957078 1.263992 4.260218 5.262476 6.663032 1.493348 2.535870 1.539292 2.570994 3.890723 4.402210 2.550064 3.850384 0.000000 4.944825 2.769438 4.174659 1.317220 6.555897 5.157481 2.542669 1.446331 2.514741 1.504919 4.306711 3.782401 3.808214 2.449506 2.943646 0.000000 2.932948 4.866860 5.434526 6.445766 1.422164 4.207226 3.821194 4.289825 6.346487 6.671585 1.427656 2.447170 2.543246 3.757619 5.092113 5.732083 0.000000 4.971858 2.835222 6.684851 5.071545 4.251499 1.378255 4.353976 3.808621 6.597442 6.319677 2.510357 1.443133 3.846628 2.499527 5.845115 4.947051 2.829392 0.000000 4.337404 5.075476 6.789929 7.025610 2.459717 3.687083 4.978471 5.142657 7.499805 7.652678 2.477461 2.827539 3.831951 4.261732 6.348138 6.534552 1.404645 2.440836 0.000000 5.187272 4.243069 7.331457 6.445345 3.752448 2.393647 5.198653 4.956752 7.613697 7.508703 2.881221 2.466122 4.346464 3.779651 6.670282 6.212808 2.447029 1.408264 1.411872 0.000000 4.645170 5.149828 3.021294 3.876856 6.815906 7.197477 2.927162 3.137768 1.109095 2.178017 5.190476 5.314667 4.122000 4.417877 2.155612 2.837501 6.468330 6.655301 7.576553 7.663646 0.000000 4.960159 6.119383 2.519178 4.579761 7.393664 8.242499 3.468114 3.923496 1.102158 2.197994 5.956499 6.232908 4.682601 5.344085 2.149922 3.472390 7.213737 7.643948 8.429414 8.622993 1.784391 0.000000 5.461500 4.705040 3.739482 2.921201 7.512196 7.011265 3.363987 3.058044 2.185578 1.110055 5.596794 5.426881 4.699340 4.277849 2.894299 2.126213 6.971236 6.686783 7.963070 7.846643 3.093801 2.493716 0.000000 6.244704 4.752164 4.538518 2.571672 8.262978 7.225992 3.992334 3.420759 2.211452 1.103644 6.212422 5.868605 5.398580 4.566857 3.534073 2.137435 7.631325 7.063502 8.556242 8.315952 2.501812 2.608918 1.776090 0.000000 4.988242 6.147668 7.586374 8.122704 2.697794 4.563246 5.950861 6.213206 8.476887 8.701348 3.465915 3.924679 4.713353 5.358868 7.260153 7.617130 2.171883 3.430901 1.097145 2.171814 8.544119 9.372361 8.994124 9.620275 0.000000 6.259265 4.881146 8.421825 7.196897 4.644842 2.603154 6.262207 5.921458 8.638441 8.456539 3.973690 3.451318 5.438853 4.654925 7.741793 7.103521 3.442838 2.158744 2.188514 1.092510 8.664421 9.663352 8.791429 9.218404 2.517702 0.000000 1.008266 6.035128 3.709792 6.832877 1.644157 6.222998 3.249363 4.435399 5.369335 6.162201 2.477395 3.913424 1.966176 4.681039 3.891651 5.750403 2.412498 4.895010 3.775560 4.831941 5.579264 5.966120 6.393925 7.182186 4.258910 5.852910 0.000000 6.003560 1.156921 5.980519 1.296370 6.909264 3.662329 3.835463 2.377569 4.539259 3.502649 4.479083 3.348144 4.658311 2.007430 4.755458 2.069658 5.751694 3.968989 6.119038 5.372221 4.647642 5.531279 3.951657 3.807550 7.206275 6.036586 6.578063 0.000000 3.469425 6.883707 6.198844 8.342927 0.985641 6.081933 5.266055 6.064542 7.654236 8.237029 3.282889 4.465382 3.856327 5.730758 6.239324 7.500461 2.021749 4.729314 2.546561 3.951599 7.781152 8.365491 8.478757 9.240177 2.358615 4.675562 2.505925 7.736105 0.000000 6.210289 1.618180 7.275888 3.975454 6.046668 1.022239 4.838008 3.737405 6.534911 5.856676 3.910559 2.473483 4.890828 2.358413 6.208686 4.356284 4.648219 1.956398 4.396729 3.239067 6.569077 7.603461 6.248139 6.367211 5.363886 3.597650 6.385740 2.692891 6.623644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H10O6</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="0.064687"
                                 y3="2.851344"
                                 z3="-0.020093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.032658"
                                 y3="-2.761582"
                                 z3="0.003255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.661206"
                                 y3="2.758679"
                                 z3="-0.236206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.418061"
                                 y3="-2.724504"
                                 z3="-0.08258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.608063"
                                 y3="2.766033"
                                 z3="-0.002687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.499781"
                                 y3="-2.862208"
                                 z3="0.030081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.202831"
                                 y3="0.808866"
                                 z3="-0.015707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.217694"
                                 y3="-0.649638"
                                 z3="-0.003816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.713366"
                                 y3="0.689842"
                                 z3="0.485451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.768339"
                                 y3="-0.696069"
                                 z3="-0.194151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.296715"
                                 y3="0.719923"
                                 z3="-0.007335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.271819"
                                 y3="-0.723587"
                                 z3="0.011143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.040901"
                                 y3="1.474982"
                                 z3="-0.024793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.000684"
                                 y3="-1.387783"
                                 z3="0.009211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.507847"
                                 y3="1.533205"
                                 z3="0.032809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.447071"
                                 y3="-1.407604"
                                 z3="-0.081242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.580653"
                                 y3="1.344137"
                                 z3="0.000556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.498331"
                                 y3="-1.483983"
                                 z3="0.021175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.771109"
                                 y3="0.598727"
                                 z3="0.01491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.736299"
                                 y3="-0.81269"
                                 z3="0.023628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.641064"
                                 y3="0.555264"
                                 z3="1.583974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.627283"
                                 y3="1.270725"
                                 z3="0.280311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.998788"
                                 y3="-0.57583"
                                 z3="-1.273344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.560553"
                                 y3="-1.336852"
                                 z3="0.229906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.740136"
                                 y3="1.113206"
                                 z3="0.019959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.655521"
                                 y3="-1.403038"
                                 z3="0.03352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.017272"
                                 y3="3.181508"
                                 z3="-0.006918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.158355"
                                 y3="-3.026307"
                                 z3="-0.031291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.522671"
                                 y3="3.132852"
                                 z3="-0.023281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.529411"
                                 y3="-3.183597"
                                 z3="0.021959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a28" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a29" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 10 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.14619999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H10O6/c15-5-1-2-7(17)11-9(5)13(18)10-6(16)3-4-8-12(10)14(11)20-21-19-8/h1-2,15,17-18H,3-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,9,10,17,15,18,16,11,7,12,8,13,14,5,3,6,1,4,2,28/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.2/rA:30OOO1OOOC3C3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHH2HH/rB:;;;;;;s7;;s9;;s11;s1s7s11;s2s8s12;s3s7s9;s4s8s10;s5s11;s6s12;s17;s18s19;s9;s9;s10;s10;s19;s20;s1;s2s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5055363 0.3140393 0.1950104</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= 9870 NPrTT= 51810 LenC2= 8825 LenP2D= 29353.</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= 220 RedAO= T EigKep= 1.07D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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= 212 213 213 213 213 MxSgAt= 30 MxSgA2= 30.</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">-989.340003213203</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.344526949206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004523736003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-988.704780472134</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.639746477073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.538181107112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.833400634979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.491099962316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047081144797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.593701314118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102601351803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.665113663117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071412348999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.669566713767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004453050650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670247645362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000680931595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670381882542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134237180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670431428739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049546197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670453153392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021724653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670481984828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028831435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670493798735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011813908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670303469026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000190329710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670303704763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670303710661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670303936068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670303976067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670303979737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670303980038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670303980081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.670303980131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</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">-989.670303980</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.852469229693e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.397946460059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.881769950367e+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=301063835.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166810 IEndB=      166810 NGot=   939524096 MDV=   643857082</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   643857082 LenY=   643808241</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=  24310 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 939523572 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=300906085.</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= 24310 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.14D-14 1.08D-09 XBig12= 2.25D+03 4.20D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.14D-14 1.08D-09 XBig12= 4.70D+02 3.37D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.14D-14 1.08D-09 XBig12= 1.91D+00 9.77D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.14D-14 1.08D-09 XBig12= 1.40D-03 2.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.14D-14 1.08D-09 XBig12= 2.97D-07 4.33D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">20 vectors produced by pass 5 Test12= 1.14D-14 1.08D-09 XBig12= 3.42D-11 6.12D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.14D-14 1.08D-09 XBig12= 9.43D-15 8.63D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 464 with 93 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 198.19 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">314.328 3.209 204.983 1.541 -1.668 75.258</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">815.472 1.561 505.385 12.601 -10.806 120.306</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">PT2376.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-30T20:55:35.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.84176 -18.80140 -18.79245 -18.78903 -18.78877 -18.74443 -10.01322 -10.00386 -10.00291 -9.99695 -9.99305 -9.98628 -9.95919 -9.95166 -9.94574 -9.94254 -9.93339 -9.93146 -9.92799 -9.91421 -1.01711 -1.00545 -0.97984 -0.97858 -0.95408 -0.93912 -0.82233 -0.78729 -0.74814 -0.71792 -0.71294 -0.68431 -0.63929 -0.62884 -0.60694 -0.58256 -0.55919 -0.54748 -0.51827 -0.51215 -0.49697 -0.47453 -0.46226 -0.45271 -0.43732 -0.43117 -0.42631 -0.41711 -0.41137 -0.39938 -0.39140 -0.38309 -0.37813 -0.37407 -0.36869 -0.36316 -0.35879 -0.34753 -0.34598 -0.33226 -0.32607 -0.30578 -0.30462 -0.29465 -0.29340 -0.27347 -0.25742 -0.24294 -0.22222 -0.18909 -0.18580</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.12461 -0.09653 -0.05063 -0.03789 -0.00825 -0.00138 0.04807 0.05972 0.06381 0.08494 0.09390 0.10102 0.12511 0.12766 0.13307 0.13540 0.14126 0.14255 0.15457 0.16598 0.17516 0.18100 0.18876 0.19194 0.19978 0.20969 0.21335 0.21907 0.22453 0.23464 0.24108 0.24909 0.25423 0.26513 0.26877 0.27434 0.27925 0.28784 0.28953 0.29932 0.30611 0.32590 0.32844 0.33402 0.33926 0.34534 0.35175 0.35626 0.36381 0.36679 0.37009 0.37395 0.38557 0.39474 0.40202 0.41204 0.41389 0.42133 0.43767 0.44785 0.45859 0.46588 0.47089 0.47804 0.48371 0.49265 0.50011 0.51683 0.52300 0.54426 0.55480 0.56746 0.57095 0.58506 0.59008 0.59752 0.62605 0.63478 0.66766 0.67151 0.67418 0.68113 0.71051 0.71873 0.72849 0.75332 0.76910 0.79053 0.79865 0.81063 0.82199 0.83687 0.85086 0.86910 0.87569 0.89238 0.90112 0.92463 0.94000 0.96737 0.97903 0.98505 1.00169 1.03716 1.05048 1.07105 1.09487 1.10056 1.11565 1.12504 1.14032 1.14673 1.15678 1.17400 1.18872 1.20390 1.23350 1.23819 1.24857 1.29891 1.30856 1.35141 1.39711 1.63264 1.65237 1.71814 1.75557 1.77044 1.79924 22.22273 22.44766 22.51317 22.53238 22.56009 22.57906 22.58912 22.60703 22.64679 22.67136 22.69178 22.74108 22.75539 22.78838 41.46432 41.51081 41.52883 41.54029 41.55177 41.56639</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O O O C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.360135 -0.545364 -0.173908 -0.345489 -0.550807 -0.400225 0.154973 0.112108 -0.522766 -0.501538 0.132174 0.139793 -0.105739 0.033265 0.037572 0.166112 0.235016 0.083438 -0.379465 -0.354058 0.238572 0.256608 0.256119 0.257199 0.228242 0.265320 0.415148 0.411986 0.392660 0.423191</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">0.055013 -0.133378 -0.173908 -0.345489 -0.158147 0.022966 0.154973 0.112108 -0.027587 0.011780 0.132174 0.139793 -0.105739 0.033265 0.037572 0.166112 0.235016 0.083438 -0.151223 -0.088738</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">1.50245369e+00 3.49027517e-01 2.04044431e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.14328329e+02 3.20889344e+00 2.04983412e+02 1.54132138e+00 -1.66782893e+00 7.52580837e+01</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">-7.5186 -3.5721 -0.0010 -0.0009 -0.0006 7.2841 47.9286 63.5600 88.2550</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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