<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235460</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.54561"
                        y3="2.76035"
                        z3="-0.0001"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.5458"
                        y3="-2.76026"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.36391"
                        y3="0.70728"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.36395"
                        y3="-0.70727"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.07347"
                        y3="0.71904"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.07342"
                        y3="-0.71919"
                        z3="0.00007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8757"
                        y3="1.40411"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.87561"
                        y3="-1.40418"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.63849"
                        y3="1.38374"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.63859"
                        y3="-1.38364"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.36695"
                        y3="1.46772"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.36685"
                        y3="-1.46796"
                        z3="0.00033"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.83859"
                        y3="0.71202"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.83864"
                        y3="-0.71183"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.84409"
                        y3="2.49592"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.84392"
                        y3="-2.49599"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.96919"
                        y3="1.22357"
                        z3="0.88694"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.22377"
                        y3="2.55658"
                        z3="-0.00124"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.97066"
                        y3="1.22157"
                        z3="-0.88509"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.96852"
                        y3="-1.22458"
                        z3="0.88774"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.97116"
                        y3="-1.22112"
                        z3="-0.88429"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.2236"
                        y3="-2.55681"
                        z3="-0.00206"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.78862"
                        y3="1.23595"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.78871"
                        y3="-1.2357"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.43783"
                        y3="3.18426"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.43805"
                        y3="-3.1841"
                        z3="0.00048"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C12H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H12O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6,13-14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10s13;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s1;s2;/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-3360.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=000235460.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000235460</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 25 10 26 4 7 9 8 10 6 7 11 8 12 15 16 13 14 17 18 19 20 21 22 14 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.3797 0.9878 1.3797 0.9878 1.4145 1.422 1.443 1.422 1.443 1.4382 1.3798 1.4945 1.3798 1.4945 1.0923 1.0923 1.3753 1.3753 1.0994 1.0982 1.0994 1.0994 1.0994 1.0982 1.4238 1.0849 1.0849</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 10 4 4 7 3 3 8 6 6 7 5 5 8 3 3 5 4 4 6 1 1 3 2 2 4 5 5 5 17 17 18 6 6 6 20 20 21 9 9 14 10 10 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">25 26 7 9 9 8 10 10 7 11 11 8 12 12 5 15 15 6 16 16 3 13 13 4 14 14 17 18 19 18 19 19 20 21 22 21 22 22 14 23 23 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">111.5528 111.5528 119.3438 117.9543 122.7018 119.3439 117.9542 122.7019 119.7658 120.0646 120.1697 119.7659 120.0645 120.1696 120.8903 117.6835 121.4261 120.8903 117.6836 121.4262 114.0962 123.0969 122.8069 114.0962 123.0969 122.8069 111.279 112.5713 111.2867 107.0144 107.3949 107.0111 111.2759 111.2898 112.5713 107.395 107.0149 107.0106 119.2388 121.8868 118.8744 119.2388 121.8869 118.8743</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">25 25 26 26 7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 5 5 12 12 5 5 5 8 8 8 1 1 3 3 2 2 4 4 9 9 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">9 9 10 10 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">3 13 4 14 8 10 8 10 5 15 5 15 1 13 1 13 6 16 6 16 2 14 2 14 8 12 8 12 3 15 3 15 17 18 19 17 18 19 4 16 4 16 20 21 22 20 21 22 14 23 14 23 13 24 13 24 10 24 10 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">179.994 -0.008 -179.9701 0.0312 -0.0002 -179.9975 179.9974 0.0002 -0.001 -179.9965 -179.9986 0.0059 179.9975 -0.0006 -0.005 179.997 0.0005 179.9986 179.9976 -0.0043 -179.9984 0.0004 0.0045 -179.9968 -0.0017 179.9897 -179.9965 -0.0052 0.002 179.9973 179.9968 -0.0079 59.9465 -179.924 -59.7932 -120.0484 0.0812 120.2119 0.0004 -179.9976 -179.9909 0.011 -60.007 59.7328 179.8651 119.9844 -120.2759 -0.1436 -179.9975 0.0011 0.0003 179.999 179.9981 0.0012 -0.0006 -179.9975 0.0002 179.9972 -179.9985 -0.0014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">141</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5506 LenP2D= 19007.</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= 164 RedAO= T EigKep= 2.35D-04 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 4 out of a maximum of 141</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="72">0.00838 0.00838 0.01489 0.01522 0.01681 0.01707 0.01733 0.01892 0.01897 0.01927 0.01960 0.01960 0.01992 0.02080 0.02082 0.02104 0.02126 0.02147 0.02242 0.07185 0.07189 0.07189 0.07195 0.13753 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16046 0.16245 0.17060 0.22363 0.22490 0.23447 0.23966 0.25000 0.25000 0.25000 0.25000 0.25093 0.25727 0.32409 0.32958 0.33740 0.33747 0.33748 0.33750 0.33800 0.33878 0.34543 0.34552 0.34731 0.35406 0.35483 0.37198 0.37607 0.39424 0.39936 0.41944 0.43681 0.47394 0.48037 0.48086 0.49150 0.49340 0.49898 0.50306 0.50916</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.26720522D-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">0.00031897 0.00000014</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000011 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="131">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="131">2.66749 1.86854 2.66749 1.86854 2.72626 2.70088 2.71817 2.70088 2.71816 2.73373 2.64601 2.86813 2.64601 2.86813 2.06822 2.06822 2.63917 2.63917 2.09271 2.08431 2.09269 2.09272 2.09268 2.08431 2.70118 2.07375 2.07375 1.92750 1.92750 2.07315 2.07644 2.13360 2.07315 2.07644 2.13360 2.08296 2.10037 2.09986 2.08296 2.10037 2.09986 2.12708 2.05870 2.09740 2.12708 2.05870 2.09740 2.02657 2.14844 2.10817 2.02657 2.14844 2.10817 1.94805 1.93873 1.94812 1.88257 1.86015 1.88257 1.94803 1.94814 1.93873 1.86015 1.88255 1.88259 2.09858 2.10590 2.07871 2.09858 2.10590 2.07871 3.14156 -0.00004 -3.14143 0.00019 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 3.14159 0.00000 0.00000 -3.14159 -0.00002 3.14157 3.14159 -0.00002 -3.14157 0.00000 0.00001 3.14158 -0.00001 3.14146 -3.14152 -0.00005 -0.00001 3.14158 3.14150 -0.00010 1.04019 -3.14125 -1.03945 -2.10132 0.00042 2.10222 0.00002 -3.14157 -3.14145 0.00015 -1.04088 1.03876 3.14059 2.10059 -2.10296 -0.00112 -3.14158 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14158 -0.00001 3.14158 3.14159 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="131">0.00009 -0.00007 0.00009 -0.00007 0.00023 0.00004 -0.00013 0.00004 -0.00013 0.00007 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00008 0.00008 -0.00004 -0.00006 -0.00003 -0.00004 -0.00003 -0.00006 0.00016 -0.00009 -0.00009 0.00000 0.00000 -0.00002 -0.00006 0.00008 -0.00002 -0.00006 0.00008 0.00002 -0.00005 0.00002 0.00002 -0.00005 0.00002 0.00000 -0.00003 0.00004 0.00000 -0.00003 0.00004 -0.00009 -0.00006 0.00015 -0.00009 -0.00006 0.00015 0.00002 0.00006 0.00001 -0.00005 0.00000 -0.00005 0.00002 0.00001 0.00006 0.00000 -0.00005 -0.00005 -0.00009 -0.00005 0.00015 -0.00009 -0.00005 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="131">0.00016 0.00007 0.00016 0.00007 0.00010 -0.00004 -0.00013 -0.00004 -0.00013 -0.00008 -0.00003 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00005 0.00005 -0.00003 -0.00005 -0.00003 -0.00003 -0.00003 -0.00005 -0.00016 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 0.00007 0.00001 0.00004 -0.00005 0.00001 0.00004 -0.00005 0.00003 0.00005 -0.00008 0.00003 0.00005 -0.00008 0.00013 -0.00019 0.00006 0.00013 -0.00019 0.00006 -0.00005 -0.00001 -0.00005 0.00005 0.00002 0.00005 -0.00005 -0.00005 -0.00001 0.00002 0.00005 0.00005 -0.00002 -0.00005 0.00007 -0.00002 -0.00005 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00000 0.00002 0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="131">0.00017 -0.00018 0.00017 -0.00018 0.00053 0.00010 -0.00037 0.00010 -0.00037 0.00017 -0.00002 0.00013 -0.00002 0.00013 -0.00004 -0.00004 0.00021 0.00021 -0.00009 -0.00014 -0.00008 -0.00009 -0.00008 -0.00014 0.00039 -0.00023 -0.00023 -0.00025 -0.00025 -0.00005 -0.00026 0.00031 -0.00005 -0.00026 0.00031 0.00006 -0.00017 0.00011 0.00006 -0.00017 0.00011 -0.00001 -0.00021 0.00022 -0.00001 -0.00021 0.00022 -0.00044 -0.00020 0.00063 -0.00044 -0.00020 0.00063 0.00012 0.00029 0.00010 -0.00031 0.00007 -0.00031 0.00013 0.00010 0.00029 0.00007 -0.00030 -0.00032 -0.00037 -0.00045 0.00082 -0.00037 -0.00045 0.00082 0.00001 0.00001 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00014 -0.00027 -0.00005 -0.00016 -0.00029 0.00000 -0.00001 -0.00003 -0.00004 0.00014 0.00038 0.00024 0.00016 0.00040 0.00027 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="131">0.00033 -0.00011 0.00033 -0.00011 0.00063 0.00007 -0.00050 0.00007 -0.00050 0.00009 -0.00005 0.00014 -0.00005 0.00014 -0.00004 -0.00004 0.00025 0.00025 -0.00012 -0.00019 -0.00011 -0.00012 -0.00011 -0.00019 0.00023 -0.00025 -0.00025 -0.00025 -0.00025 -0.00008 -0.00030 0.00038 -0.00008 -0.00030 0.00038 0.00006 -0.00012 0.00006 0.00006 -0.00012 0.00006 0.00002 -0.00016 0.00014 0.00002 -0.00016 0.00014 -0.00030 -0.00039 0.00069 -0.00030 -0.00039 0.00069 0.00007 0.00028 0.00005 -0.00025 0.00009 -0.00026 0.00008 0.00004 0.00028 0.00009 -0.00025 -0.00026 -0.00039 -0.00050 0.00089 -0.00039 -0.00050 0.00089 0.00001 0.00002 -0.00005 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00003 0.00003 -0.00007 -0.00016 -0.00026 -0.00010 -0.00018 -0.00029 0.00000 -0.00001 -0.00003 -0.00004 0.00018 0.00038 0.00026 0.00021 0.00041 0.00029 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="131">2.66781 1.86844 2.66781 1.86843 2.72690 2.70095 2.71766 2.70095 2.71766 2.73382 2.64596 2.86827 2.64596 2.86827 2.06818 2.06818 2.63942 2.63942 2.09259 2.08411 2.09258 2.09260 2.09257 2.08411 2.70140 2.07350 2.07350 1.92726 1.92726 2.07307 2.07613 2.13398 2.07307 2.07613 2.13398 2.08302 2.10025 2.09992 2.08302 2.10025 2.09992 2.12710 2.05854 2.09754 2.12710 2.05855 2.09754 2.02627 2.14805 2.10886 2.02627 2.14805 2.10886 1.94812 1.93900 1.94816 1.88231 1.86023 1.88231 1.94810 1.94818 1.93900 1.86023 1.88230 1.88233 2.09819 2.10540 2.07960 2.09819 2.10540 2.07960 3.14157 -0.00002 -3.14148 0.00013 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14158 -3.14159 0.00001 3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14158 3.14159 -0.00001 -3.14158 0.00000 0.00001 3.14159 0.00000 3.14150 -3.14154 -0.00004 0.00000 3.14158 3.14153 -0.00007 1.04011 -3.14141 -1.03971 -2.10142 0.00024 2.10194 0.00001 -3.14158 -3.14149 0.00011 -1.04070 1.03913 3.14086 2.10080 -2.10255 -0.00083 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 0.00001 -3.14158 -0.00001 3.14158 3.14159 0.00000</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">0.000226 0.000054 0.001604 0.000319</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">-7.295759e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 2 2 3 3 3 4 4 5 5 5 6 6 7 8 9 10 11 11 11 12 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">9 25 10 26 4 7 9 8 10 6 7 11 8 12 15 16 13 14 17 18 19 20 21 22 14 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.4116 0.9888 1.4116 0.9888 1.4427 1.4292 1.4384 1.4292 1.4384 1.4466 1.4002 1.5177 1.4002 1.5177 1.0945 1.0945 1.3966 1.3966 1.1074 1.103 1.1074 1.1074 1.1074 1.103 1.4294 1.0974 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-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 =   -0.0001|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 10 4 4 7 3 3 8 6 6 7 5 5 8 3 3 5 4 4 6 1 1 3 2 2 4 5 5 5 17 17 18 6 6 6 20 20 21 9 9 14 10 10 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">25 26 7 9 9 8 10 10 7 11 11 8 12 12 5 15 15 6 16 16 3 13 13 4 14 14 17 18 19 18 19 19 20 21 22 21 22 22 14 23 23 13 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">110.4378 110.4378 118.7825 118.971 122.2465 118.7825 118.971 122.2465 119.3446 120.3424 120.313 119.3446 120.3424 120.313 121.8729 117.9548 120.1722 121.8729 117.9548 120.1722 116.1141 123.0964 120.7895 116.1141 123.0964 120.7895 111.615 111.081 111.619 107.863 106.5785 107.8635 111.6138 111.6201 111.081 106.5786 107.8621 107.8645 120.2395 120.6594 119.1011 120.2396 120.6594 119.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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 =   -0.0001|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0001|-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 =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="59">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">25 25 26 26 7 7 9 9 4 4 9 9 4 4 7 7 3 3 10 10 3 3 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 5 5 12 12 5 5 5 8 8 8 1 1 3 3 2 2 4 4 9 9 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">9 9 10 10 4 4 4 4 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 7 7 7 7 11 11 11 11 11 11 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">3 13 4 14 8 10 8 10 5 15 5 15 1 13 1 13 6 16 6 16 2 14 2 14 8 12 8 12 3 15 3 15 17 18 19 17 18 19 4 16 4 16 20 21 22 20 21 22 14 23 14 23 13 24 13 24 10 24 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">179.9981 -0.0022 -179.9904 0.0108 0.0002 179.9996 -179.9997 -0.0003 0.0005 -179.999 -179.9997 0.0009 179.9999 0.0002 0.0 -179.9997 -0.0009 179.9985 179.9997 -0.0009 -179.9988 -0.0001 0.0006 179.9994 -0.0003 179.9927 -179.9956 -0.0027 -0.0004 179.9991 179.9949 -0.0056 59.5984 -179.9805 -59.5561 -120.3969 0.0242 120.4486 0.0009 -179.9984 -179.992 0.0086 -59.638 59.5164 179.9428 120.3548 -120.4907 -0.0643 -179.9994 0.0001 0.0002 179.9997 179.9992 -0.0006 0.0005 -179.9993 -0.0006 179.9992 179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.54561"
                                 y3="2.760353"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.545797"
                                 y3="-2.760257"
                                 z3="-0.000016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.363907"
                                 y3="0.707282"
                                 z3="-0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.363954"
                                 y3="-0.707267"
                                 z3="-0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.073466"
                                 y3="0.71904"
                                 z3="0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.073417"
                                 y3="-0.719189"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.875701"
                                 y3="1.404111"
                                 z3="0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.875607"
                                 y3="-1.40418"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.638493"
                                 y3="1.383743"
                                 z3="-0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.638586"
                                 y3="-1.383641"
                                 z3="0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.36695"
                                 y3="1.467719"
                                 z3="0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.366852"
                                 y3="-1.467955"
                                 z3="0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.838594"
                                 y3="0.712015"
                                 z3="-0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.838642"
                                 y3="-0.711832"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.84409"
                                 y3="2.495923"
                                 z3="-0.000062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.843923"
                                 y3="-2.49599"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.969193"
                                 y3="1.223571"
                                 z3="0.886939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.223767"
                                 y3="2.556582"
                                 z3="-0.001241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.970655"
                                 y3="1.221571"
                                 z3="-0.88509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.968522"
                                 y3="-1.224576"
                                 z3="0.887735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.971159"
                                 y3="-1.221121"
                                 z3="-0.884291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.223597"
                                 y3="-2.556807"
                                 z3="-0.002056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.788624"
                                 y3="1.235948"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.788708"
                                 y3="-1.235699"
                                 z3="-0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.437834"
                                 y3="3.184257"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.43805"
                                 y3="-3.184101"
                                 z3="0.000478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6,13-14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10s13;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.520610 0.000000 2.368865 3.663426 0.000000 3.663427 2.368865 1.414549 0.000000 4.155078 5.020416 2.437401 2.824069 0.000000 5.020415 4.155077 2.824069 2.437400 1.438229 0.000000 2.775273 4.817221 1.422040 2.448400 1.379842 2.437812 0.000000 4.817222 2.775273 2.448401 1.422041 2.437812 1.379841 2.808291 0.000000 1.379740 4.145037 1.442972 2.448831 3.771004 4.266216 2.514277 3.754093 0.000000 4.145037 1.379740 2.448829 1.442972 4.266216 3.771003 3.754091 2.514277 2.767384 0.000000 5.079778 6.481579 3.807566 4.318589 1.494530 2.540826 2.492061 3.801920 5.006147 5.760698 0.000000 6.481579 5.079780 4.318590 3.807566 2.540826 1.494532 3.801920 2.492061 5.760700 5.006148 2.935674 0.000000 2.422292 3.705131 2.474692 2.852754 4.912065 5.116268 3.778225 4.274760 1.375304 2.414911 6.251389 6.577220 0.000000 3.705132 2.422291 2.852753 2.474692 5.116268 4.912065 4.274758 3.778226 2.414910 1.375304 6.577219 6.251390 1.423847 0.000000 2.404286 5.773992 2.158354 3.423419 2.160713 3.442120 1.092270 3.900230 2.720324 4.605941 2.724340 4.698580 4.092003 4.883872 0.000000 5.773994 2.404288 3.423420 2.158355 3.442121 2.160712 3.900230 1.092270 4.605944 2.720326 4.698580 2.724340 4.883874 4.092005 4.991913 0.000000 5.793236 6.860954 4.452979 4.826073 2.152889 2.855664 3.223187 4.154749 5.679657 6.247511 1.099413 2.897101 6.884353 7.132954 3.488828 4.938528 0.000000 4.773728 7.142655 4.036250 4.850201 2.167892 3.471885 2.615646 4.604508 5.001712 6.258421 1.098238 4.027080 6.336770 6.887331 2.380450 5.584993 1.766760 0.000000 5.794846 6.860725 4.453791 4.826242 2.152977 2.854745 3.224199 4.154197 5.680861 6.247728 1.099404 2.895186 6.885412 7.133582 3.490366 4.937626 1.772031 1.766716 0.000000 6.861017 5.792593 4.825986 4.452646 2.856027 2.152855 4.154948 3.222791 6.247405 5.679175 2.897957 1.099419 7.132692 6.883925 4.938863 3.488214 2.448147 3.955009 3.021018 0.000000 6.860661 5.795488 4.826330 4.454121 2.854382 2.153011 4.153997 3.224593 6.247835 5.681341 2.894332 1.099397 7.133843 6.885838 4.937291 3.490976 3.018904 3.950875 2.442692 1.772031 0.000000 7.142656 4.773732 4.850203 4.036251 3.471884 2.167893 4.604508 2.615647 6.258423 5.001714 4.027079 1.098238 6.887333 6.336772 5.584992 2.380452 3.954426 5.113389 3.951454 1.766771 1.766704 0.000000 2.711996 4.582568 3.465281 3.937569 5.884836 6.179489 4.667355 5.359601 2.155205 3.388939 7.159327 7.649309 1.084925 2.167098 4.800997 5.948769 7.808365 7.135664 7.809608 8.186305 8.187390 7.972217 0.000000 4.582567 2.711997 3.937567 3.465282 6.179489 5.884836 5.359600 4.667357 3.388938 2.155206 7.649308 7.159328 2.167096 1.084925 5.948766 4.801000 8.186557 7.972214 8.187140 7.807870 7.810103 7.135668 2.471647 0.000000 0.987805 6.011071 3.230569 4.409641 5.140926 5.965591 3.761440 5.659739 1.969974 4.637293 6.053265 7.438915 2.504514 3.916651 3.353331 6.560117 6.758768 5.696289 6.760492 7.827341 7.827166 8.062978 2.370768 4.621782 0.000000 6.011072 0.987805 4.409641 3.230570 5.965592 5.140927 5.659738 3.761441 4.637293 1.969974 7.438915 6.053267 3.916651 2.504514 6.560116 3.353333 7.827270 8.062978 7.827239 6.758042 6.761218 5.696293 4.621784 2.370769 6.368358 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0447364 0.5869403 0.3775856</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="164">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13225 0.85950 0.94412 0.89086 1.12917 1.02527 1.32061 0.34050 0.26832 0.52941 1.13225 0.85950 0.94412 0.89086 1.12916 1.02528 1.32061 0.34048 0.26833 0.52941 1.17427 0.81377 0.75227 0.43520 0.91597 0.92266 0.80135 -0.04729 -0.22383 0.22312 1.17427 0.81377 0.75227 0.43520 0.91596 0.92266 0.80135 -0.04729 -0.22383 0.22312 1.17436 0.81388 0.75513 0.38558 0.92204 0.91195 0.76561 -0.08195 -0.25374 0.20782 1.17436 0.81388 0.75513 0.38558 0.92204 0.91194 0.76561 -0.08195 -0.25374 0.20782 1.17432 0.81390 0.74913 0.56190 0.91790 0.95384 0.76683 0.18594 0.24928 0.24481 1.17432 0.81390 0.74913 0.56190 0.91790 0.95384 0.76683 0.18594 0.24929 0.24481 1.17436 0.81385 0.77098 0.30407 0.96998 0.75871 0.83324 0.02580 0.01234 0.20099 1.17436 0.81385 0.77098 0.30407 0.96998 0.75871 0.83324 0.02579 0.01234 0.20099 1.17416 0.81427 0.72371 0.72751 0.90398 0.92302 0.92336 0.18451 0.23518 0.22360 1.17416 0.81427 0.72371 0.72751 0.90398 0.92302 0.92336 0.18451 0.23518 0.22360 1.17425 0.81415 0.74023 0.52263 0.92215 0.91227 0.82877 0.09951 0.12476 0.28582 1.17425 0.81415 0.74023 0.52263 0.92215 0.91227 0.82877 0.09952 0.12475 0.28582 0.51459 0.20514 0.51459 0.20514 0.51137 0.26382 0.51399 0.24660 0.51139 0.26387 0.51137 0.26379 0.51139 0.26389 0.51398 0.24660 0.51844 0.25876 0.51844 0.25876 0.48450 0.15937 0.48450 0.15937</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8127 0.0001 0.0019</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8127</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.5964 -74.0754 -86.8433</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0005 0.0001 -0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.9086 -0.5704 -13.3382 0.0005 0.0001 -0.0030</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">58.0322 0.0056 -0.0019 45.2718 -0.0008 0.0047 -0.7355 0.0003 0.0029 -0.0053</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2198.6410 -1135.6134 -104.8551 -0.0299 0.0686 -0.0071 -0.0075 0.0058 0.0111 -442.4005 -437.9982 -242.4605 -0.0191 0.0564 -0.0066</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="1.573093"
                                 y3="2.827914"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.573284"
                                 y3="-2.827817"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.385121"
                                 y3="0.721346"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.38517"
                                 y3="-0.721329"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.088092"
                                 y3="0.723238"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.088043"
                                 y3="-0.723387"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.867569"
                                 y3="1.409466"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.867474"
                                 y3="-1.409533"
                                 z3="0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.643496"
                                 y3="1.418098"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.643591"
                                 y3="-1.417995"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.397968"
                                 y3="1.48991"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.397867"
                                 y3="-1.490148"
                                 z3="0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.850072"
                                 y3="0.714793"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.85012"
                                 y3="-0.714609"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.851797"
                                 y3="2.503805"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.851628"
                                 y3="-2.503872"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.013106"
                                 y3="1.246345"
                                 z3="0.888287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.220493"
                                 y3="2.578505"
                                 z3="-0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.0137"
                                 y3="1.245787"
                                 z3="-0.887254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.012656"
                                 y3="-1.247096"
                                 z3="0.888811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.013981"
                                 y3="-1.245595"
                                 z3="-0.88673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.220319"
                                 y3="-2.578731"
                                 z3="-0.000666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.808907"
                                 y3="1.248538"
                                 z3="-0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.808991"
                                 y3="-1.24829"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.481267"
                                 y3="3.218973"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.481485"
                                 y3="-3.218814"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6,13-14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10s13;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.655731 0.000000 2.418451 3.742766 0.000000 3.742765 2.418451 1.442676 0.000000 4.223025 5.100555 2.473214 2.864227 0.000000 5.100555 4.223025 2.864227 2.473214 1.446625 0.000000 2.822911 4.890024 1.429245 2.471769 1.400209 2.457360 0.000000 4.890024 2.822912 2.471769 1.429245 2.457360 1.400209 2.818999 0.000000 1.411574 4.246495 1.438391 2.482042 3.795731 4.302364 2.511080 3.781596 0.000000 4.246495 1.411574 2.482042 1.438391 4.302364 3.795731 3.781596 2.511080 2.836093 0.000000 5.147980 6.584536 3.860369 4.381975 1.517749 2.571884 2.531677 3.848398 5.041975 5.820071 0.000000 6.584536 5.147981 4.381976 3.860369 2.571884 1.517749 3.848398 2.531677 5.820072 5.041975 2.980058 0.000000 2.469000 3.765670 2.464960 2.852752 4.938171 5.143281 3.781987 4.281695 1.396590 2.450384 6.295936 6.625595 0.000000 3.765670 2.469000 2.852751 2.464960 5.143281 4.938171 4.281695 3.781987 2.450384 1.396590 6.625595 6.295936 1.429402 0.000000 2.446454 5.857236 2.169591 3.454212 2.167682 3.455876 1.094453 3.913370 2.721258 4.648385 2.740615 4.736469 4.111496 4.905342 0.000000 5.857236 2.446455 3.454212 2.169591 3.455876 2.167682 3.913370 1.094453 4.648385 2.721258 4.736469 2.740615 4.905342 4.111496 5.007677 0.000000 5.873346 6.971053 4.517640 4.899547 2.183624 2.893880 3.272616 4.211601 5.728507 6.315535 1.107415 2.941993 6.940819 7.192939 3.516272 4.984773 0.000000 4.800070 7.225553 4.055797 4.887710 2.173557 3.490693 2.627338 4.630459 5.000493 6.295342 1.102967 4.072518 6.350212 6.906298 2.369874 5.607323 1.786684 0.000000 5.873879 6.971076 4.517953 4.899683 2.183668 2.893657 3.272950 4.211513 5.728934 6.315688 1.107406 2.941506 6.941211 7.193212 3.516737 4.984578 1.775541 1.786683 0.000000 6.971115 5.872935 4.899509 4.517435 2.894130 2.183613 4.211749 3.272366 6.315488 5.728203 2.942554 1.107420 7.192787 6.940557 4.985008 3.515879 2.493441 4.006623 3.060861 0.000000 6.971012 5.874290 4.899720 4.518157 2.893407 2.183679 4.211365 3.273199 6.315734 5.729237 2.940945 1.107401 7.193365 6.941471 4.984343 3.517128 3.059485 4.004916 2.491382 1.775542 0.000000 7.225553 4.800071 4.887710 4.055797 3.490693 2.173557 4.630459 2.627338 6.295342 5.000493 4.072517 1.102967 6.906298 6.350212 5.607323 2.369874 4.006239 5.157236 4.005300 1.786678 1.786690 0.000000 2.737388 4.649159 3.464136 3.949982 5.920349 6.217918 4.679244 5.379023 2.172039 3.434966 7.210915 7.709604 1.097382 2.184770 4.826785 5.983407 7.872304 7.154109 7.872749 8.258042 8.258592 8.003625 0.000000 4.649159 2.737387 3.949981 3.464136 6.217918 5.920349 5.379022 4.679244 3.434966 2.172039 7.709604 7.210915 2.184770 1.097382 5.983407 4.826785 8.258185 8.003625 8.258449 7.871995 7.873057 7.154109 2.496829 0.000000 0.988790 6.114581 3.260670 4.463139 5.206509 6.034965 3.806444 5.712892 1.986206 4.712025 6.128218 7.532599 2.531193 3.950838 3.408926 6.622623 6.845244 5.737618 6.845809 7.931391 7.931376 8.131510 2.375972 4.660397 0.000000 6.114581 0.988790 4.463138 3.260669 6.034965 5.206509 5.712892 3.806445 4.712024 1.986205 7.532599 6.128219 3.950837 2.531192 6.622623 3.408927 7.931339 8.131510 7.931430 6.844798 6.846256 5.737620 4.660395 2.375970 6.437787 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0070336 0.5779768 0.3689199</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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5504 LenP2D= 18912.</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= 164 RedAO= T EigKep= 2.48D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 161 161 161 161 161 MxSgAt= 26 MxSgA2= 26.</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">-613.867689548568</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-613.958898191414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091208642846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.121243879270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162345687856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.125801623726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004557744456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.132867565303</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007065941577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133624665015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000757099712</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133643539911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018874896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133647450098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003910187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133649795548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002345450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133650029713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000234165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133650048725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133650233811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000185086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133650235283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133650235425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133650235429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.133650235436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-614.133650235</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.117061755531e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.130566631143e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.055675921882e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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">7.13165669e-01 2.38397015e-05 7.45532833e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943173 0.026012013 0.000001553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000945310 -0.026012582 0.000004971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010186948 0.009538762 0.000005616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010187981 -0.009538095 0.000005689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004825816 -0.002824700 -0.000002944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004827413 0.002824316 -0.000010770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013156852 0.008109620 -0.000010839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013158024 -0.008108680 -0.000009383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015840309 -0.002030861 -0.000003711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015839986 0.002029784 -0.000000707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007726878 0.005585266 -0.000003898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007725665 -0.005585945 -0.000005560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005713465 -0.009468945 0.000001008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005712530 0.009469770 -0.000001367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001296502 0.001036602 0.000001316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001296393 -0.001036597 0.000000004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004459815 -0.001566449 0.003055433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002642461 0.002811074 0.000002985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004456931 -0.001569946 -0.003045079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004459461 0.001561791 0.003058503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004457822 0.001574195 -0.003042282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002642656 -0.002810799 0.000003541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006040957 0.005503926 0.000000089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006041436 -0.005503860 0.000000902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079193 0.000459607 -0.000000862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079610 -0.000459268 -0.000004206</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026012582</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006715103</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">-614.139585317088</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139610580906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025263818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139607959115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002621791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612201405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004242290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612246140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612279132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612280958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612280997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612281018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612281034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-614.139612281</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">6.110848341634e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.110974231081e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.046211240740e+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=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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="164">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-18.788525 -18.788523 -9.959153 -9.959126 -9.909473 -9.909240 -9.906943 -9.906727 -9.906310 -9.906046 -9.891252 -9.891232 -9.886705 -9.886687 -0.965183 -0.964415 -0.787600 -0.749118 -0.694691 -0.692523 -0.662242 -0.617590 -0.615947 -0.555025 -0.552114 -0.537547 -0.484775 -0.478447 -0.445614 -0.428104 -0.405969 -0.394983 -0.381551 -0.373553 -0.363370 -0.361639 -0.352540 -0.348477 -0.335042 -0.331878 -0.330541 -0.316537 -0.305877 -0.289805 -0.285961 -0.283974 -0.251181 -0.218740 -0.207381 -0.163800 -0.052575 -0.035577 0.016217 0.028925 0.040498 0.055392 0.083084 0.095950 0.116056 0.120602 0.137059 0.144630 0.150214 0.150691 0.150785 0.162042 0.172228 0.176941 0.196183 0.204584 0.211269 0.213635 0.240413 0.246138 0.252607 0.263023 0.272503 0.273452 0.274605 0.276811 0.288981 0.300023 0.326286 0.333675 0.334034 0.352232 0.353648 0.371849 0.372534 0.376338 0.377341 0.385376 0.395210 0.402099 0.410833 0.429385 0.436943 0.443152 0.445527 0.450355 0.473190 0.475429 0.476052 0.500454 0.500949 0.531290 0.550714 0.563490 0.575509 0.580984 0.612638 0.648058 0.663206 0.682821 0.690336 0.702581 0.713496 0.746698 0.749857 0.768673 0.803248 0.827998 0.867320 0.870802 0.892939 0.902682 0.939513 0.969882 0.981831 0.982212 1.010962 1.031714 1.045232 1.062283 1.102934 1.131011 1.156022 1.159010 1.172588 1.177384 1.198719 1.205275 1.214225 1.233226 1.372700 1.374032 1.393189 1.467958 1.683654 1.769816 22.264156 22.483182 22.581611 22.584542 22.625808 22.633259 22.661292 22.690768 22.709308 22.757365 22.775923 22.826968 41.508195 41.538677</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">29.116866 29.117297 15.954180 15.957213 15.952928 15.952748 15.955937 15.954753 15.954941 15.954908 15.952218 15.954419 15.954899 15.956826 2.569759 2.585294 1.544436 1.535032 1.651386 1.541874 1.683817 1.460007 1.589273 1.805109 1.566302 1.400997 1.885060 1.351145 1.404787 1.537752 1.364423 1.266735 0.894343 1.244248 1.158788 1.631211 1.505362 0.994150 1.112321 1.282807 1.672351 1.948691 2.024188 1.294982 1.727338 1.625918 1.686980 1.397152 1.223203 1.685063 1.525109 1.446154 1.708025 1.515318 1.465364 1.662793 1.308954 1.381658 1.127369 1.056352 1.687579 1.325388 1.906755 1.000992 1.216241 1.506431 1.437977 1.593974 1.386906 0.823226 0.959014 1.465683 1.989476 1.218213 1.327549 1.599681 1.664226 1.236993 0.891596 1.252809 1.838506 1.532981 1.303260 1.392642 1.963509 2.242165 1.639938 2.522785 1.945611 1.468895 2.192164 1.467833 1.103019 1.601756 2.055819 2.186838 2.232374 2.158901 1.527843 2.527245 1.459679 1.931312 1.570316 2.049938 2.226616 2.783476 1.559302 2.336541 1.664093 2.156981 2.820608 3.198441 2.188661 2.399903 3.272821 2.569999 2.608798 2.524414 2.393339 2.682928 2.172276 2.170317 3.191934 3.171992 2.667818 2.961104 2.764893 2.869985 2.747195 2.859847 2.523382 2.888018 2.925642 2.847973 2.730273 2.865530 2.672426 2.556485 3.096627 2.995618 2.910889 2.956429 2.806641 2.624793 2.786528 2.683309 2.865321 2.950441 5.021040 5.090757 57.411430 57.411603 57.404153 57.410044 57.395778 57.410865 57.392505 57.402374 57.397748 57.399919 57.388813 57.381543 105.847698 105.843609</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.110848341634D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT660.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T10:35:32.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.440008 -0.440008 0.232524 0.232524 0.399339 0.399337 -0.617873 -0.617873 0.135695 0.135696 -0.833293 -0.833293 -0.424548 -0.424550 0.280268 0.280268 0.224808 0.239414 0.224743 0.224840 0.224711 0.239413 0.222804 0.222804 0.356129 0.356129</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-9.90924 -9.90694 -9.90673 -9.90631 -9.90605 -9.89125 -9.89123 -9.88670 -9.88669 -0.96518 -0.96442 -0.78760 -0.74912 -0.69469 -0.69252 -0.66224 -0.61759 -0.61595 -0.55502 -0.55211 -0.53755 -0.48477 -0.47845 -0.44561 -0.42810 -0.40597 -0.39498 -0.38155 -0.37355 -0.36337 -0.36164 -0.35254 -0.34848 -0.33504 -0.33188 -0.33054 -0.31654 -0.30588 -0.28980 -0.28596 -0.28397 -0.25118 -0.21874 -0.20738 -0.16380</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.05258 -0.03558 0.01622 0.02892 0.04050 0.05539 0.08308 0.09595 0.11606 0.12060 0.13706 0.14463 0.15021 0.15069 0.15079 0.16204 0.17223 0.17694 0.19618 0.20458 0.21127 0.21364 0.24041 0.24614 0.25261 0.26302 0.27250 0.27345 0.27460 0.27681 0.28898 0.30002 0.32629 0.33368 0.33403 0.35223 0.35365 0.37185 0.37253 0.37634 0.37734 0.38538 0.39521 0.40210 0.41083 0.42938 0.43694 0.44315 0.44553 0.45036 0.47319 0.47543 0.47605 0.50045 0.50095 0.53129 0.55071 0.56349 0.57551 0.58098 0.61264 0.64806 0.66321 0.68282 0.69034 0.70258 0.71350 0.74670 0.74986 0.76867 0.80325 0.82800 0.86732 0.87080 0.89294 0.90268 0.93951 0.96988 0.98183 0.98221 1.01096 1.03171 1.04523 1.06228 1.10293 1.13101 1.15602 1.15901 1.17259 1.17738 1.19872 1.20527 1.21423 1.23323 1.37270 1.37403 1.39319 1.46796 1.68365 1.76982 22.26416 22.48318 22.58161 22.58454 22.62581 22.63326 22.66129 22.69077 22.70931 22.75737 22.77592 22.82697 41.50819 41.53868</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="164">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-18.78853 -18.78852 -9.95915 -9.95913 -9.90947 -9.90924 -9.90694 -9.90673 -9.90631 -9.90605 -9.89125 -9.89123 -9.88670 -9.88669 -0.96518 -0.96442 -0.78760 -0.74912 -0.69469 -0.69252 -0.66224 -0.61759 -0.61595 -0.55502 -0.55211 -0.53755 -0.48477 -0.47845 -0.44561 -0.42810 -0.40597 -0.39498 -0.38155 -0.37355 -0.36337 -0.36164 -0.35254 -0.34848 -0.33504 -0.33188 -0.33054 -0.31654 -0.30588 -0.28980 -0.28596 -0.28397 -0.25118 -0.21874 -0.20738 -0.16380 -0.05258 -0.03558 0.01622 0.02892 0.04050 0.05539 0.08308 0.09595 0.11606 0.12060 0.13706 0.14463 0.15021 0.15069 0.15079 0.16204 0.17223 0.17694 0.19618 0.20458 0.21127 0.21364 0.24041 0.24614 0.25261 0.26302 0.27250 0.27345 0.27460 0.27681 0.28898 0.30002 0.32629 0.33368 0.33403 0.35223 0.35365 0.37185 0.37253 0.37634 0.37734 0.38538 0.39521 0.40210 0.41083 0.42938 0.43694 0.44315 0.44553 0.45036 0.47319 0.47543 0.47605 0.50045 0.50095 0.53129 0.55071 0.56349 0.57551 0.58098 0.61264 0.64806 0.66321 0.68282 0.69034 0.70258 0.71350 0.74670 0.74986 0.76867 0.80325 0.82800 0.86732 0.87080 0.89294 0.90268 0.93951 0.96988 0.98183 0.98221 1.01096 1.03171 1.04523 1.06228 1.10293 1.13101 1.15602 1.15901 1.17259 1.17738 1.19872 1.20527 1.21423 1.23323 1.37270 1.37403 1.39319 1.46796 1.68365 1.76982 22.26416 22.48318 22.58161 22.58454 22.62581 22.63326 22.66129 22.69077 22.70931 22.75737 22.77592 22.82697 41.50819 41.53868</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="164">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="164">1.13230 0.85946 0.94677 0.89895 1.11908 1.01436 1.32199 0.33063 0.28450 0.53390 1.13230 0.85946 0.94677 0.89895 1.11906 1.01437 1.32199 0.33061 0.28451 0.53390 1.17430 0.81381 0.75127 0.44980 0.91501 0.91027 0.79999 -0.06049 -0.23731 0.22500 1.17430 0.81381 0.75127 0.44980 0.91500 0.91027 0.79999 -0.06049 -0.23731 0.22500 1.17441 0.81391 0.75358 0.41888 0.91043 0.90473 0.75949 -0.07753 -0.24078 0.21081 1.17441 0.81391 0.75358 0.41888 0.91043 0.90473 0.75949 -0.07753 -0.24078 0.21081 1.17435 0.81393 0.74891 0.57193 0.91028 0.94936 0.76370 0.18144 0.24073 0.25061 1.17435 0.81393 0.74891 0.57193 0.91028 0.94936 0.76370 0.18143 0.24073 0.25061 1.17440 0.81388 0.76772 0.34191 0.96264 0.74864 0.82811 0.03677 0.01153 0.20722 1.17440 0.81388 0.76772 0.34191 0.96264 0.74864 0.82811 0.03677 0.01154 0.20722 1.17419 0.81429 0.72264 0.73587 0.89491 0.91701 0.91900 0.18635 0.23085 0.22541 1.17419 0.81429 0.72264 0.73587 0.89492 0.91700 0.91900 0.18635 0.23084 0.22541 1.17430 0.81417 0.74097 0.53185 0.91460 0.90538 0.82023 0.09596 0.11460 0.28636 1.17430 0.81417 0.74097 0.53185 0.91460 0.90538 0.82023 0.09597 0.11459 0.28636 0.51373 0.21182 0.51373 0.21182 0.50814 0.26801 0.51194 0.25288 0.50815 0.26802 0.50814 0.26800 0.50815 0.26804 0.51194 0.25288 0.51351 0.27170 0.51351 0.27170 0.48474 0.15889 0.48474 0.15889</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.441934 -0.441934 0.258372 0.258373 0.372073 0.372072 -0.605229 -0.605229 0.107172 0.107172 -0.820520 -0.820520 -0.398402 -0.398402 0.274454 0.274454 0.223845 0.235174 0.223832 0.223865 0.223812 0.235174 0.214791 0.214791 0.356372 0.356372</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">7.14377700e-01 2.53971549e-05 2.77959682e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8158 0.0001 0.0007</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8158</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.8453 -75.0807 -87.3770</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0005 -0.0015 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.9223 -1.3130 -13.6093 0.0005 -0.0015 -0.0013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">57.3525 0.0056 -0.0110 44.9203 -0.0008 -0.0018 -0.9669 0.0004 -0.0043 -0.0017</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2216.9790 -1192.3799 -106.0927 -0.0295 0.0632 -0.0058 0.0083 0.0515 0.0136 -450.7122 -446.2008 -251.2675 -0.0095 0.0301 -0.0066</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">-614.1396123</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.838E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.108E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.0943905,-0.9761801,-10.1182103,0.0004064,-0.0011159,-0.0009547</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7143777 0.0000254 0.000278</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="1.57309282"
                        y3="2.82791436"
                        z3="-0.0000888">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000046340 0.000118164 0.000000444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000046355 -0.000118154 0.000001710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000102138 0.000433576 -0.000000283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000102158 -0.000433571 -0.000000682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000063162 0.000055023 0.000002738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000063173 -0.000055022 0.000001816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000114426 -0.000000067 -0.000002595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000114420 0.000000051 -0.000003855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000145367 -0.000316030 -0.000000214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000145400 0.000316039 -0.000000877</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014667 -0.000025178 0.000003180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000014656 0.000025167 0.000004546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000245887 0.000164219 0.000000045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000245911 -0.000164193 0.000000637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000032251 -0.000017275 0.000000643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000032261 0.000017278 0.000000795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000017267 0.000040381 -0.000022821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000061637 -0.000048650 0.000000994</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000018881 0.000041206 0.000019210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017003 -0.000039723 -0.000023801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019153 -0.000041888 0.000018235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000061629 0.000048633 0.000001523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000126841 0.000041634 0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000126835 -0.000041624 0.000000062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000063039 -0.000028171 -0.000000272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000063022 0.000028175 -0.000001179</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.57328437"
                        y3="-2.8278171"
                        z3="0.00001846"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.38512112"
                        y3="0.72134648"
                        z3="0.00000425"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.38516965"
                        y3="-0.72132949"
                        z3="0.00003864"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.08809187"
                        y3="0.72323772"
                        z3="0.00009064"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.08804308"
                        y3="-0.72338749"
                        z3="0.00012659"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.86756936"
                        y3="1.40946577"
                        z3="0.00002671"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.86747435"
                        y3="-1.40953329"
                        z3="0.00009037"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.64349563"
                        y3="1.41809763"
                        z3="-0.0000544"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.64359126"
                        y3="-1.4179955"
                        z3="0.00000771"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.39796785"
                        y3="1.48990975"
                        z3="0.00022854"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39786738"
                        y3="-1.49014816"
                        z3="0.00036377"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85007214"
                        y3="0.71479269"
                        z3="-0.00008139"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85012021"
                        y3="-0.71460892"
                        z3="-0.00005611"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.85179668"
                        y3="2.50380513"
                        z3="-0.00001669"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.85162801"
                        y3="-2.50387162"
                        z3="0.00009079"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.01310636"
                        y3="1.24634476"
                        z3="0.88828719"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.22049329"
                        y3="2.57850495"
                        z3="-0.00016918"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.01370045"
                        y3="1.24578679"
                        z3="-0.88725411"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.01265642"
                        y3="-1.24709607"
                        z3="0.88881082"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.01398127"
                        y3="-1.24559525"
                        z3="-0.88672972"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.22031937"
                        y3="-2.57873093"
                        z3="-0.00066555"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.80890659"
                        y3="1.24853846"
                        z3="-0.00013043"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.80899053"
                        y3="-1.24829042"
                        z3="-0.00009144"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.48126651"
                        y3="3.21897338"
                        z3="-0.00009773"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.48148491"
                        y3="-3.21881364"
                        z3="0.00015005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6,13-14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10s13;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s1;s2;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000235460</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H12O2)]</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="1.57309"
                        y3="2.82791"
                        z3="-0.00009"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.57328"
                        y3="-2.82782"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.38512"
                        y3="0.72135"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.38517"
                        y3="-0.72133"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.08809"
                        y3="0.72324"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.08804"
                        y3="-0.72339"
                        z3="0.00013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.86757"
                        y3="1.40947"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.86747"
                        y3="-1.40953"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.6435"
                        y3="1.4181"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.64359"
                        y3="-1.4180"
                        z3="0.00001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.39797"
                        y3="1.48991"
                        z3="0.00023"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39787"
                        y3="-1.49015"
                        z3="0.00036"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85007"
                        y3="0.71479"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85012"
                        y3="-0.71461"
                        z3="-0.00006"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.8518"
                        y3="2.50381"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.85163"
                        y3="-2.50387"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.01311"
                        y3="1.24635"
                        z3="0.88829"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.22049"
                        y3="2.57851"
                        z3="-0.00017"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0137"
                        y3="1.24579"
                        z3="-0.88725"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.01266"
                        y3="-1.2471"
                        z3="0.88881"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.01398"
                        y3="-1.2456"
                        z3="-0.88673"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.22032"
                        y3="-2.57873"
                        z3="-0.00067"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.80891"
                        y3="1.24854"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.80899"
                        y3="-1.24829"
                        z3="-0.00009"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.48127"
                        y3="3.21897"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.48149"
                        y3="-3.21881"
                        z3="0.00015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <formula concise="C12H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H12O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6,13-14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10s13;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s1;s2;/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-3759.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=000235460-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">000235460</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">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">0.000435 0.000111 0.002216 0.000688</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 YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.850133e-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">839.5385746969</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="1.573093"
                                 y3="2.827914"
                                 z3="-0.000089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.573284"
                                 y3="-2.827817"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.385121"
                                 y3="0.721346"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.38517"
                                 y3="-0.721329"
                                 z3="0.000039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.088092"
                                 y3="0.723238"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.088043"
                                 y3="-0.723387"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.867569"
                                 y3="1.409466"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.867474"
                                 y3="-1.409533"
                                 z3="0.00009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.643496"
                                 y3="1.418098"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.643591"
                                 y3="-1.417995"
                                 z3="0.000008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.397968"
                                 y3="1.48991"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.397867"
                                 y3="-1.490148"
                                 z3="0.000364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.850072"
                                 y3="0.714793"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.85012"
                                 y3="-0.714609"
                                 z3="-0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.851797"
                                 y3="2.503805"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.851628"
                                 y3="-2.503872"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.013106"
                                 y3="1.246345"
                                 z3="0.888287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.220493"
                                 y3="2.578505"
                                 z3="-0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.0137"
                                 y3="1.245787"
                                 z3="-0.887254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.012656"
                                 y3="-1.247096"
                                 z3="0.888811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.013981"
                                 y3="-1.245595"
                                 z3="-0.88673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.220319"
                                 y3="-2.578731"
                                 z3="-0.000666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.808907"
                                 y3="1.248538"
                                 z3="-0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.808991"
                                 y3="-1.24829"
                                 z3="-0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.481267"
                                 y3="3.218973"
                                 z3="-0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.481485"
                                 y3="-3.218814"
                                 z3="0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6,13-14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10s13;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.655731 0.000000 2.418451 3.742765 0.000000 3.742765 2.418451 1.442675 0.000000 4.223025 5.100555 2.473214 2.864227 0.000000 5.100554 4.223025 2.864227 2.473214 1.446625 0.000000 2.822911 4.890024 1.429245 2.471769 1.400209 2.457360 0.000000 4.890023 2.822911 2.471769 1.429245 2.457360 1.400209 2.818999 0.000000 1.411573 4.246495 1.438392 2.482042 3.795732 4.302365 2.511080 3.781596 0.000000 4.246494 1.411574 2.482041 1.438390 4.302364 3.795731 3.781595 2.511079 2.836093 0.000000 5.147980 6.584536 3.860370 4.381976 1.517749 2.571884 2.531677 3.848398 5.041975 5.820071 0.000000 6.584535 5.147980 4.381975 3.860369 2.571884 1.517749 3.848398 2.531677 5.820072 5.041974 2.980058 0.000000 2.468999 3.765670 2.464960 2.852751 4.938171 5.143281 3.781987 4.281695 1.396590 2.450384 6.295936 6.625595 0.000000 3.765670 2.468999 2.852751 2.464959 5.143281 4.938171 4.281694 3.781987 2.450384 1.396590 6.625595 6.295935 1.429402 0.000000 2.446454 5.857236 2.169591 3.454211 2.167682 3.455875 1.094453 3.913369 2.721258 4.648384 2.740615 4.736468 4.111496 4.905342 0.000000 5.857236 2.446454 3.454212 2.169592 3.455876 2.167683 3.913370 1.094454 4.648386 2.721258 4.736469 2.740615 4.905343 4.111496 5.007677 0.000000 5.873346 6.971052 4.517640 4.899547 2.183624 2.893880 3.272616 4.211601 5.728507 6.315534 1.107414 2.941993 6.940818 7.192939 3.516271 4.984773 0.000000 4.800070 7.225553 4.055797 4.887710 2.173556 3.490692 2.627338 4.630458 5.000493 6.295342 1.102967 4.072518 6.350211 6.906297 2.369874 5.607324 1.786684 0.000000 5.873878 6.971075 4.517952 4.899683 2.183668 2.893656 3.272950 4.211513 5.728934 6.315688 1.107406 2.941506 6.941210 7.193212 3.516736 4.984579 1.775541 1.786683 0.000000 6.971115 5.872934 4.899509 4.517435 2.894130 2.183613 4.211749 3.272366 6.315489 5.728203 2.942554 1.107419 7.192786 6.940556 4.985008 3.515879 2.493441 4.006623 3.060862 0.000000 6.971012 5.874290 4.899720 4.518157 2.893407 2.183679 4.211365 3.273199 6.315734 5.729236 2.940945 1.107402 7.193364 6.941471 4.984342 3.517128 3.059485 4.004916 2.491382 1.775542 0.000000 7.225553 4.800070 4.887710 4.055798 3.490693 2.173557 4.630459 2.627338 6.295343 5.000493 4.072518 1.102967 6.906298 6.350211 5.607323 2.369874 4.006240 5.157236 4.005300 1.786678 1.786690 0.000000 2.737388 4.649159 3.464137 3.949981 5.920349 6.217918 4.679244 5.379022 2.172039 3.434966 7.210916 7.709604 1.097382 2.184770 4.826785 5.983408 7.872304 7.154109 7.872749 8.258042 8.258592 8.003625 0.000000 4.649159 2.737388 3.949981 3.464136 6.217919 5.920349 5.379022 4.679244 3.434966 2.172040 7.709604 7.210915 2.184770 1.097383 5.983407 4.826785 8.258185 8.003625 8.258449 7.871995 7.873057 7.154109 2.496828 0.000000 0.988791 6.114581 3.260670 4.463138 5.206509 6.034964 3.806444 5.712892 1.986205 4.712024 6.128219 7.532598 2.531192 3.950838 3.408927 6.622624 6.845244 5.737619 6.845809 7.931391 7.931376 8.131510 2.375972 4.660396 0.000000 6.114581 0.988791 4.463138 3.260670 6.034965 5.206510 5.712892 3.806445 4.712025 1.986206 7.532599 6.128219 3.950838 2.531192 6.622623 3.408927 7.931339 8.131510 7.931430 6.844798 6.846256 5.737619 4.660395 2.375971 6.437787 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H12O2</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="-1.614615"
                                 y3="-2.827865"
                                 z3="-0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.614615"
                                 y3="2.827866"
                                 z3="-0.000045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.426572"
                                 y3="-0.721337"
                                 z3="-0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.426572"
                                 y3="0.721338"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.046641"
                                 y3="-0.723313"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.046641"
                                 y3="0.723312"
                                 z3="0.000064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.826095"
                                 y3="-1.4095"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.826095"
                                 y3="1.409499"
                                 z3="0.000027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.684971"
                                 y3="-1.418047"
                                 z3="-0.000117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.68497"
                                 y3="1.418046"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.356491"
                                 y3="-1.490029"
                                 z3="0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.356491"
                                 y3="1.490029"
                                 z3="0.000301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.891523"
                                 y3="-0.714701"
                                 z3="-0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.891523"
                                 y3="0.714701"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.810286"
                                 y3="-2.503838"
                                 z3="-0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.810286"
                                 y3="2.503839"
                                 z3="0.000028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.971637"
                                 y3="-1.246485"
                                 z3="0.888224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.178979"
                                 y3="-2.578618"
                                 z3="-0.000232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.972231"
                                 y3="-1.245927"
                                 z3="-0.887317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.971271"
                                 y3="1.246956"
                                 z3="0.888748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.972596"
                                 y3="1.245455"
                                 z3="-0.886793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.178979"
                                 y3="2.578618"
                                 z3="-0.000729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.850376"
                                 y3="-1.248414"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.850376"
                                 y3="1.248414"
                                 z3="-0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.522802"
                                 y3="-3.218894"
                                 z3="-0.000161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.522803"
                                 y3="3.218893"
                                 z3="0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H12O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6,13-14H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10s13;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0070337 0.5779768 0.3689200</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= 5886 NPrTT= 30220 LenC2= 5504 LenP2D= 18912.</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= 164 RedAO= T EigKep= 2.48D-04 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 160 160 160 161 161 MxSgAt= 26 MxSgA2= 26.</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">-613.889384782862</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-613.971108231527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081723448665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.124526203902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153417972376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.130474452904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005948249002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.138630495681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008156042777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612645673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000982149992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139641172569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028526896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139645397837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004225269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139611865203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033532635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612011888</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612113532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000101644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612278844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612279437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612279517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612279540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.139612279542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-614.139612280</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.110848348810e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.110974299053e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.046211277196e+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=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   939524096 MDV=   847885352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885352 LenY=   847858015</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=  13530 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523668 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=93790937.</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= 13530 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.04D-15 1.23D-09 XBig12= 5.61D+02 1.62D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.04D-15 1.23D-09 XBig12= 1.32D+02 2.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.04D-15 1.23D-09 XBig12= 9.38D-01 1.63D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.04D-15 1.23D-09 XBig12= 3.30D-04 2.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.04D-15 1.23D-09 XBig12= 3.93D-08 2.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.04D-15 1.23D-09 XBig12= 1.06D-11 3.10D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.04D-15 1.23D-09 XBig12= 1.93D-15 8.20D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 380 with 81 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 143.87 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">212.283 0.000 155.807 0.009 0.003 63.511</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">418.194 0.000 338.816 0.017 0.007 97.993</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">PT1188.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-17T10:43:33.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.78853 -18.78852 -9.95915 -9.95913 -9.90947 -9.90924 -9.90694 -9.90673 -9.90631 -9.90605 -9.89125 -9.89123 -9.88670 -9.88669 -0.96518 -0.96442 -0.78760 -0.74912 -0.69469 -0.69252 -0.66224 -0.61759 -0.61595 -0.55502 -0.55211 -0.53755 -0.48477 -0.47845 -0.44561 -0.42810 -0.40597 -0.39498 -0.38155 -0.37355 -0.36337 -0.36164 -0.35254 -0.34848 -0.33504 -0.33188 -0.33054 -0.31654 -0.30588 -0.28980 -0.28596 -0.28397 -0.25118 -0.21874 -0.20738 -0.16380</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.05258 -0.03558 0.01622 0.02892 0.04050 0.05539 0.08308 0.09595 0.11606 0.12060 0.13706 0.14463 0.15021 0.15069 0.15079 0.16204 0.17223 0.17694 0.19618 0.20458 0.21127 0.21364 0.24041 0.24614 0.25261 0.26302 0.27250 0.27345 0.27460 0.27681 0.28898 0.30002 0.32629 0.33368 0.33403 0.35223 0.35365 0.37185 0.37253 0.37634 0.37734 0.38538 0.39521 0.40210 0.41083 0.42938 0.43694 0.44315 0.44553 0.45035 0.47319 0.47543 0.47605 0.50045 0.50095 0.53129 0.55071 0.56349 0.57551 0.58098 0.61264 0.64806 0.66321 0.68282 0.69034 0.70258 0.71350 0.74670 0.74986 0.76867 0.80325 0.82800 0.86732 0.87080 0.89294 0.90268 0.93951 0.96988 0.98183 0.98221 1.01096 1.03171 1.04523 1.06228 1.10293 1.13101 1.15602 1.15901 1.17259 1.17738 1.19872 1.20528 1.21423 1.23323 1.37270 1.37403 1.39319 1.46796 1.68365 1.76982 22.26416 22.48318 22.58161 22.58454 22.62581 22.63326 22.66129 22.69077 22.70931 22.75736 22.77592 22.82697 41.50819 41.53868</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.441933 -0.441934 0.258372 0.258373 0.372072 0.372073 -0.605228 -0.605228 0.107172 0.107173 -0.820520 -0.820520 -0.398403 -0.398403 0.274454 0.274453 0.223846 0.235174 0.223832 0.223865 0.223812 0.235174 0.214791 0.214791 0.356372 0.356372</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.085561 -0.085562 0.258372 0.258373 0.372072 0.372073 -0.330775 -0.330775 0.107172 0.107173 -0.137668 -0.137669 -0.183612 -0.183612</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">-7.14376564e-01 -3.98971991e-06 2.78388595e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12283031e+02 5.45875175e-06 1.55807068e+02 9.39588785e-03 3.17879988e-03 6.35109952e+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">-12.6306 0.0005 0.0006 0.0008 7.7583 9.1278 87.7247 114.5010 129.5303</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">87.6733 114.4953 129.5289 142.9906 191.2931 192.4377 245.0259 282.8622 308.5044 314.5945 328.0683 339.5737 354.1760 377.3284 434.2663 438.5035 478.1809 488.5432 522.8584 565.9296 619.2362 635.6470 672.5175 711.9646 723.3788 772.4303 780.5809 787.1887 860.9746 908.7538 922.1663 984.9799 989.5609 1009.2784 1023.5227 1037.8785 1055.7220 1127.1092 1146.7383 1174.0607 1189.3007 1240.8883 1244.5892 1273.1691 1274.4639 1345.5391 1385.3721 1395.0831 1407.1604 1442.2223 1457.3966 1462.3862 1469.5706 1477.7421 1478.2666 1479.5670 1519.2238 1593.0781 1606.5357 1648.6361 2968.3549 2968.6935 3039.2089 3040.4747 3083.4837 3086.1339 3111.9241 3134.1996 3152.7640 3155.4566 3586.8607 3587.9046</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.6363 3.6670 1.0437 4.8129 4.5373 1.1077 3.4550 3.1508 3.7584 2.2988 1.0848 1.3497 4.1822 5.4426 2.8857 9.1705 3.8805 5.4454 3.7999 3.6660 3.7442 4.5082 3.5307 6.6392 7.5136 3.7772 1.4376 3.8948 1.3618 1.3773 1.4506 1.7878 5.1829 1.5735 1.8562 1.4541 1.6509 2.1066 1.3556 1.4098 1.9032 2.3947 1.7408 1.4175 3.8435 3.7660 3.7785 1.2424 1.2638 5.9896 1.3810 1.0470 2.0270 1.0458 1.6693 1.9527 3.3481 7.5528 6.5892 7.1364 1.0384 1.0375 1.0968 1.0967 1.0984 1.0978 1.0870 1.0961 1.0913 1.0917 1.0659 1.0660</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0165 0.0283 0.0103 0.0580 0.0978 0.0242 0.1222 0.1485 0.2108 0.1340 0.0688 0.0917 0.3091 0.4566 0.3206 1.0389 0.5228 0.7657 0.6121 0.6918 0.8459 1.0732 0.9408 1.9828 2.3165 1.3278 0.5161 1.4220 0.5948 0.6701 0.7268 1.0219 2.9903 0.9444 1.1457 0.9229 1.0841 1.5767 1.0503 1.1449 1.5860 2.1725 1.5888 1.3537 3.6782 4.0172 4.2727 1.4247 1.4744 7.3402 1.7283 1.3193 2.5792 1.3455 2.1493 2.5186 4.5529 11.2937 10.0199 11.4282 5.3907 5.3873 5.9687 5.9732 6.1532 6.1602 6.2020 6.3439 6.3909 6.4046 8.0794 8.0851</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0000 9.7668 0.0000 3.2916 8.7794 0.4299 0.0000 0.9087 0.0696 54.4047 0.0000 218.7148 4.7865 0.0000 7.5200 0.4531 6.7408 0.1882 0.0000 9.9695 8.5094 2.7016 0.0000 1.2626 46.3855 4.5512 72.2633 0.0000 0.0000 28.6677 0.0000 40.1888 73.6204 3.5177 1.1716 21.2132 0.0000 293.2966 4.5488 4.4183 56.7259 0.0019 115.2356 28.9258 4.5389 0.0797 6.7378 10.1018 12.1751 14.3688 77.6736 0.0004 26.5686 31.1385 10.1139 19.7170 2.4406 2.5688 62.7896 0.2968 8.5367 79.8640 46.5271 0.0002 38.6542 3.3211 23.9425 21.5398 4.7535 3.1777 55.0921 10.9610</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        y3="2.827914"
                        z3="-0.000089">
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                        <array dataType="xsd:double" id="a1.26" size="3">0.000046577 0.000118669 0.000000471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000046712 -0.000118146 0.000001740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000102577 0.000434602 -0.000000085</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000101689 -0.000434056 -0.000000837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000063515 0.000055116 0.000002787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000063404 -0.000055316 0.000001701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000114859 -0.000000514 -0.000002711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000114660 -0.000000193 -0.000003665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000145983 -0.000316591 -0.000000330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000144957 0.000315484 -0.000000928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000014391 -0.000025090 0.000002792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000014760 0.000025177 0.000004255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000246233 0.000163864 0.000000049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000246231 -0.000164001 0.000000704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000032364 -0.000017036 0.000000673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000032293 0.000017742 0.000000753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000017012 0.000040299 -0.000022471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000061647 -0.000048565 0.000001017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000018855 0.000041206 0.000019219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000016932 -0.000039759 -0.000023783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000019271 -0.000041937 0.000018484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">-0.000061651 0.000048777 0.000001569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000126911 0.000041679 0.000000005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000127099 -0.000041562 0.000000040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">-0.000063267 -0.000028253 -0.000000268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000063479 0.000028403 -0.000001181</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.573284"
                        y3="-2.827817"
                        z3="0.000018"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.385121"
                        y3="0.721346"
                        z3="0.000004"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.38517"
                        y3="-0.721329"
                        z3="0.000039"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.088092"
                        y3="0.723238"
                        z3="0.000091"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.088043"
                        y3="-0.723387"
                        z3="0.000127"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.867569"
                        y3="1.409466"
                        z3="0.000027"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.867474"
                        y3="-1.409533"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.643496"
                        y3="1.418098"
                        z3="-0.000054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.643591"
                        y3="-1.417995"
                        z3="0.000008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.397968"
                        y3="1.48991"
                        z3="0.000229"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.397867"
                        y3="-1.490148"
                        z3="0.000364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.850072"
                        y3="0.714793"
                        z3="-0.000081"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.85012"
                        y3="-0.714609"
                        z3="-0.000056"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.851797"
                        y3="2.503805"
                        z3="-0.000017"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.851628"
                        y3="-2.503872"
                        z3="0.000091"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.013106"
                        y3="1.246345"
                        z3="0.888287"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.220493"
                        y3="2.578505"
                        z3="-0.000169"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0137"
                        y3="1.245787"
                        z3="-0.887254"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.012656"
                        y3="-1.247096"
                        z3="0.888811"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.013981"
                        y3="-1.245595"
                        z3="-0.88673"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.220319"
                        y3="-2.578731"
                        z3="-0.000666"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.808907"
                        y3="1.248538"
                        z3="-0.00013"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.808991"
                        y3="-1.24829"
                        z3="-0.000091"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.481267"
                        y3="3.218973"
                        z3="-0.000098"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.481485"
                        y3="-3.218814"
                        z3="0.00015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H12O2/c1-7-5-9-10(6-8(7)2)12(14)4-3-11(9)13/h3-6,13-14H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,14,7,8,5,6,3,4,9,10,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26OOC3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;;s3;;s5;s3s5;s4s6;s1s3;s2s4;s5;s6;s9;s10s13;s7;s8;s11;s11;s11;s12;s12;s12;s13;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
