<?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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265985</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</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="1.32963"
                        y3="0.8719"
                        z3="-0.07878"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.87763"
                        y3="-1.15271"
                        z3="1.52522"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.00464"
                        y3="0.33797"
                        z3="-1.50413"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.65023"
                        y3="-0.37591"
                        z3="-0.39644"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.81923"
                        y3="-0.07535"
                        z3="-0.27384"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.10954"
                        y3="-1.42684"
                        z3="0.63953"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.71582"
                        y3="-0.57387"
                        z3="-1.23008"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.28944"
                        y3="0.69669"
                        z3="0.7980"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.08143"
                        y3="-0.30525"
                        z3="-1.10459"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.65573"
                        y3="0.96558"
                        z3="0.9140"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.53785"
                        y3="-2.79412"
                        z3="0.42512"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.55247"
                        y3="0.46284"
                        z3="-0.0342"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.55801"
                        y3="1.09906"
                        z3="-0.67963"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.11767"
                        y3="2.36544"
                        z3="-0.14155"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.94828"
                        y3="-0.69494"
                        z3="-1.42594"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.35478"
                        y3="-1.16268"
                        z3="-2.07149"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.57952"
                        y3="1.0913"
                        z3="1.52805"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.77994"
                        y3="-0.6917"
                        z3="-1.84542"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.0210"
                        y3="1.56785"
                        z3="1.74484"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.55609"
                        y3="-2.77789"
                        z3="0.31942"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.94939"
                        y3="-3.2665"
                        z3="-0.47791"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.77643"
                        y3="-3.45983"
                        z3="1.2695"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.61716"
                        y3="0.67143"
                        z3="0.05871"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.92339"
                        y3="2.15023"
                        z3="0.58184"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.36219"
                        y3="2.96847"
                        z3="0.38852"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.55144"
                        y3="2.97986"
                        z3="-0.94542"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C11H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H12O3/c1-8(12)11(14-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,9,10,7,8,6,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OO1O1CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s6;s9s10;s1s3;s13;s4;s7;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/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-7177.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=000265985.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000265985</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 16 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 15.9949146 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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">4 13 6 13 5 6 15 7 8 11 9 16 10 17 12 18 12 19 20 21 22 23 14 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4559 1.3862 1.204 1.2077 1.5049 1.5455 1.1183 1.4024 1.4021 1.4974 1.3974 1.0886 1.3973 1.0921 1.3991 1.0891 1.3986 1.0892 1.0992 1.0991 1.1014 1.0889 1.4854 1.104 1.1024 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">4 1 1 1 5 5 6 4 4 7 2 2 4 5 5 9 5 5 10 7 7 12 8 8 12 6 6 6 20 20 21 9 9 10 1 1 3 13 13 13 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 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 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">13 5 6 15 6 15 15 7 8 8 4 11 11 9 16 16 10 17 17 12 18 18 12 19 19 20 21 22 21 22 22 10 23 23 3 14 14 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">117.3498 105.4693 107.3293 108.7242 111.8016 113.0944 110.1145 119.8492 119.981 120.1692 121.8617 123.8345 114.2958 119.683 120.4817 119.8342 119.8231 119.4698 120.7034 120.2138 119.8335 119.9521 120.0989 119.8423 120.0588 112.35 111.5394 111.0648 107.4574 107.3514 106.7984 120.0102 119.9747 120.0149 121.3566 108.4562 130.1828 110.2518 112.4765 111.0866 106.9602 107.4402 108.411</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">13 13 13 4 4 1 1 6 6 15 15 1 1 5 5 15 15 4 4 8 8 4 4 7 7 2 2 2 4 4 4 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 1 1 1 3 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">4 4 4 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">5 6 15 3 14 7 8 7 8 7 8 2 11 2 11 2 11 9 16 9 16 10 17 10 17 20 21 22 20 21 22 12 18 12 18 12 19 12 19 10 23 10 23 9 23 9 23 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-150.5376 90.1198 -28.9676 5.0206 -175.6724 137.7789 -42.498 -105.8893 73.8338 19.0864 -161.1906 1.1388 -177.8699 -114.0589 66.9325 119.3287 -59.68 179.2833 -1.0922 -0.4392 179.1853 -179.5337 1.162 0.1885 -179.1158 129.6853 -109.5843 9.4267 -51.3283 69.4021 -171.5869 0.3175 -179.9613 -179.3094 0.4117 0.1854 -179.8133 179.481 -0.5177 0.0545 179.8791 -179.6663 0.1583 -0.3073 179.8682 179.6914 -0.1331 104.3914 -14.8926 -136.6187 -76.3832 164.3328 42.6066</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">132</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= 5502 LenP2D= 18785.</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= 9.40D-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 18 out of a maximum of 132</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">0.00043 0.00135 0.00187 0.00688 0.01043 0.01519 0.02066 0.02087 0.02100 0.02105 0.02108 0.02113 0.02117 0.02149 0.02567 0.03467 0.04382 0.05586 0.06560 0.07122 0.07482 0.07535 0.07621 0.08121 0.15282 0.15798 0.15983 0.15999 0.16000 0.16001 0.16004 0.16033 0.16087 0.16187 0.16623 0.18270 0.18551 0.21971 0.22002 0.22805 0.23558 0.24100 0.24966 0.25045 0.25748 0.27499 0.28758 0.30067 0.31851 0.32538 0.33311 0.33406 0.33529 0.33604 0.33767 0.33831 0.33902 0.34572 0.34902 0.34920 0.34941 0.34994 0.36193 0.41683 0.41722 0.45405 0.45829 0.45911 0.48148 0.51366 0.89157 1.00959</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.27265813D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00161353 0.00000118 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000083 0.00000012 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.80801 2.65413 2.36941 2.36672 2.86974 2.94742 2.08918 2.67541 2.68030 2.86353 2.67120 2.07321 2.66625 2.06951 2.67135 2.07024 2.67523 2.07029 2.08874 2.09271 2.07999 2.07056 2.85100 2.08906 2.08064 2.07906 2.00141 1.87940 1.91580 1.90377 1.93228 1.94016 1.89230 2.10138 2.09327 2.08826 2.11569 2.15886 2.00848 2.09893 2.09178 2.09240 2.09460 2.08185 2.10672 2.09430 2.09277 2.09608 2.09886 2.09109 2.09323 1.94260 1.89490 1.92786 1.87696 1.91915 1.90105 2.09139 2.09554 2.09625 2.13556 1.93280 2.21476 1.89834 1.93798 1.91770 1.88241 1.89373 1.93249 -3.04459 1.13376 -0.93722 0.07709 -3.05334 2.21454 -0.95256 -1.97422 1.14187 0.13017 -3.03692 0.46699 -2.69266 -1.60552 1.51802 2.54504 -0.61461 3.11634 -0.03865 0.00017 3.12837 -3.12263 0.02588 -0.00634 -3.14102 2.35267 -1.86784 0.21557 -0.77036 1.29231 -2.90746 0.00355 3.13710 -3.12464 0.00891 0.00882 -3.13624 -3.13979 -0.00166 -0.00111 3.13792 -3.13464 0.00438 -0.00508 3.13908 3.13998 0.00096 1.48661 -0.58214 -2.72599 -1.64319 2.57125 0.42740</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">0.00014 -0.00013 -0.00005 0.00005 -0.00004 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00002 -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 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">0.00071 -0.00019 -0.00006 0.00008 -0.00030 0.00020 -0.00003 0.00005 0.00000 -0.00010 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00006 -0.00007 -0.00030 -0.00025 0.00031 0.00018 0.00011 -0.00012 0.00013 -0.00002 -0.00011 0.00017 -0.00007 0.00002 -0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00007 -0.00013 0.00014 -0.00006 0.00000 0.00012 0.00000 0.00001 -0.00001 0.00004 0.00009 -0.00012 0.00001 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00029 -0.00044 -0.00025 -0.00063 -0.00076 0.00142 0.00113 0.00120 0.00090 0.00167 0.00138 0.00148 0.00140 0.00156 0.00148 0.00107 0.00098 -0.00010 -0.00026 0.00019 0.00003 0.00011 0.00018 -0.00018 -0.00011 -0.00135 -0.00155 -0.00139 -0.00126 -0.00146 -0.00131 -0.00015 -0.00005 0.00000 0.00011 0.00014 0.00010 0.00007 0.00003 0.00011 0.00007 0.00001 -0.00003 -0.00010 -0.00006 -0.00006 -0.00002 -0.00053 -0.00053 -0.00054 -0.00067 -0.00068 -0.00069</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">0.00010 -0.00023 -0.00001 0.00004 0.00000 -0.00005 -0.00004 0.00002 0.00001 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00005 0.00001 0.00001 -0.00003 -0.00016 -0.00003 -0.00005 -0.00015 0.00009 0.00011 0.00004 0.00002 0.00002 -0.00004 0.00007 -0.00005 -0.00002 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00021 -0.00006 -0.00002 -0.00006 0.00001 -0.00002 0.00000 0.00002 0.00005 0.00004 -0.00009 -0.00002 0.00006 -0.00002 -0.00007 0.00002 0.00003 -0.00022 -0.00027 -0.00020 0.00020 0.00046 0.00008 0.00014 0.00004 0.00011 0.00022 0.00028 0.00020 0.00014 0.00023 0.00017 0.00001 -0.00005 -0.00024 0.00002 -0.00031 -0.00005 0.00018 0.00000 0.00024 0.00006 -0.00068 -0.00062 -0.00051 -0.00062 -0.00056 -0.00045 0.00030 0.00012 0.00004 -0.00014 -0.00017 -0.00013 0.00001 0.00005 -0.00023 -0.00015 -0.00005 0.00003 0.00016 0.00009 0.00012 0.00005 -0.00035 -0.00029 -0.00035 -0.00008 -0.00002 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">0.00080 -0.00041 -0.00007 0.00012 -0.00030 0.00016 -0.00006 0.00007 0.00002 -0.00007 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00000 0.00005 0.00002 0.00001 -0.00002 -0.00022 -0.00010 -0.00035 -0.00041 0.00039 0.00029 0.00015 -0.00010 0.00015 -0.00006 -0.00004 0.00012 -0.00008 0.00005 -0.00003 -0.00002 0.00001 -0.00006 0.00005 -0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00015 0.00008 0.00008 -0.00008 -0.00006 0.00013 -0.00002 0.00001 0.00001 0.00008 0.00012 -0.00021 -0.00001 0.00009 0.00000 -0.00009 0.00000 0.00001 -0.00051 -0.00071 -0.00045 -0.00042 -0.00030 0.00150 0.00127 0.00124 0.00101 0.00189 0.00166 0.00168 0.00154 0.00179 0.00164 0.00108 0.00094 -0.00035 -0.00024 -0.00012 -0.00002 0.00029 0.00018 0.00006 -0.00005 -0.00203 -0.00216 -0.00190 -0.00188 -0.00202 -0.00176 0.00015 0.00007 0.00005 -0.00003 -0.00003 -0.00003 0.00008 0.00008 -0.00012 -0.00008 -0.00004 0.00000 0.00006 0.00002 0.00006 0.00002 -0.00089 -0.00082 -0.00089 -0.00076 -0.00069 -0.00076</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.80882 2.65372 2.36934 2.36684 2.86944 2.94758 2.08912 2.67548 2.68032 2.86346 2.67118 2.07322 2.66625 2.06949 2.67136 2.07024 2.67524 2.07029 2.08879 2.09270 2.07998 2.07056 2.85104 2.08908 2.08065 2.07904 2.00119 1.87930 1.91546 1.90336 1.93267 1.94045 1.89245 2.10128 2.09342 2.08820 2.11565 2.15898 2.00840 2.09897 2.09176 2.09238 2.09461 2.08179 2.10677 2.09430 2.09278 2.09608 2.09889 2.09107 2.09322 1.94246 1.89498 1.92795 1.87688 1.91909 1.90118 2.09137 2.09555 2.09626 2.13564 1.93292 2.21456 1.89833 1.93807 1.91770 1.88232 1.89373 1.93250 -3.04510 1.13305 -0.93767 0.07667 -3.05364 2.21603 -0.95129 -1.97298 1.14289 0.13206 -3.03526 0.46867 -2.69112 -1.60373 1.51966 2.54612 -0.61368 3.11599 -0.03889 0.00005 3.12835 -3.12234 0.02606 -0.00628 -3.14107 2.35065 -1.87001 0.21366 -0.77224 1.29030 -2.90922 0.00370 3.13717 -3.12460 0.00887 0.00879 -3.13627 -3.13971 -0.00158 -0.00122 3.13784 -3.13468 0.00438 -0.00503 3.13910 3.14004 0.00098 1.48573 -0.58296 -2.72688 -1.64394 2.57056 0.42663</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">0.000140 0.000020 0.006472 0.001614</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.401919e-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="26">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">4 13 6 13 5 6 15 7 8 11 9 16 10 17 12 18 12 19 20 21 22 23 14 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4859 1.4045 1.2538 1.2524 1.5186 1.5597 1.1055 1.4158 1.4184 1.5153 1.4135 1.0971 1.4109 1.0951 1.4136 1.0955 1.4157 1.0956 1.1053 1.1074 1.1007 1.0957 1.5087 1.1055 1.101 1.1002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">4 1 1 1 5 5 6 4 4 7 2 2 4 5 5 9 5 5 10 7 7 12 8 8 12 6 6 6 20 20 21 9 9 10 1 1 3 13 13 13 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 4 4 4 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 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">13 5 6 15 6 15 15 7 8 8 4 11 11 9 16 16 10 17 17 12 18 18 12 19 19 20 21 22 21 22 22 10 23 23 3 14 14 24 25 26 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">114.6722 107.6817 109.7674 109.0781 110.7115 111.1629 108.4208 120.4 119.9357 119.6483 121.2203 123.6935 115.0775 120.2598 119.8504 119.8854 120.0116 119.281 120.7063 119.9948 119.9068 120.0968 120.256 119.8105 119.9332 111.303 108.5698 110.4585 107.5418 109.9592 108.9223 119.8278 120.0657 120.1064 122.3585 110.7413 126.8967 108.7669 111.038 109.8761 107.8543 108.5027 110.7238</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">13 13 13 4 4 1 1 6 6 15 15 1 1 5 5 15 15 4 4 8 8 4 4 7 7 2 2 2 4 4 4 5 5 16 16 5 5 17 17 7 7 18 18 8 8 19 19 1 1 1 3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">4 4 4 13 13 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">5 6 15 3 14 7 8 7 8 7 8 2 11 2 11 2 11 9 16 9 16 10 17 10 17 20 21 22 20 21 22 12 18 12 18 12 19 12 19 10 23 10 23 9 23 9 23 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-174.4424 64.9598 -53.6987 4.4169 -174.9434 126.8835 -54.5775 -113.1143 65.4246 7.4584 -174.0026 26.7567 -154.278 -91.9893 86.976 145.82 -35.2148 178.5529 -2.2144 0.0098 179.2424 -178.9135 1.4829 -0.3635 -179.9672 134.7983 -107.0195 12.3511 -44.1381 74.044 -166.5854 0.2034 179.7427 -179.029 0.5103 0.5054 -179.6933 -179.8967 -0.0954 -0.0634 179.7894 -179.6018 0.251 -0.2913 179.8559 179.9076 0.0548 85.1767 -33.354 -156.1876 -94.1476 147.3217</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.329629"
                                 y3="0.871895"
                                 z3="-0.078784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.877625"
                                 y3="-1.152712"
                                 z3="1.525218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.004637"
                                 y3="0.337971"
                                 z3="-1.504132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.650225"
                                 y3="-0.37591"
                                 z3="-0.396444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.819228"
                                 y3="-0.075345"
                                 z3="-0.273841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.10954"
                                 y3="-1.426843"
                                 z3="0.639525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.715824"
                                 y3="-0.573869"
                                 z3="-1.230082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.289443"
                                 y3="0.69669"
                                 z3="0.798001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.081431"
                                 y3="-0.305252"
                                 z3="-1.104593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.655731"
                                 y3="0.96558"
                                 z3="0.913998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.537852"
                                 y3="-2.794119"
                                 z3="0.425118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.552473"
                                 y3="0.462842"
                                 z3="-0.034202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.558005"
                                 y3="1.099057"
                                 z3="-0.679626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.117674"
                                 y3="2.365438"
                                 z3="-0.141554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.94828"
                                 y3="-0.694936"
                                 z3="-1.425944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.354783"
                                 y3="-1.162683"
                                 z3="-2.071493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.579519"
                                 y3="1.091299"
                                 z3="1.528048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.779937"
                                 y3="-0.691703"
                                 z3="-1.845416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.020997"
                                 y3="1.567847"
                                 z3="1.74484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.556085"
                                 y3="-2.777894"
                                 z3="0.319422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.949386"
                                 y3="-3.266504"
                                 z3="-0.477907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.776429"
                                 y3="-3.459827"
                                 z3="1.269499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.617155"
                                 y3="0.671425"
                                 z3="0.058709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.923393"
                                 y3="2.150232"
                                 z3="0.581844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.362189"
                                 y3="2.968466"
                                 z3="0.388515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.551442"
                                 y3="2.979856"
                                 z3="-0.945419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12O3/c1-8(12)11(14-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,9,10,7,8,6,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OO1O1CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s6;s9s10;s1s3;s13;s4;s7;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.640484 0.000000 2.263259 3.559389 0.000000 1.455855 2.408883 2.698121 0.000000 2.356459 3.416189 4.038117 1.504880 0.000000 2.418389 1.203974 3.361730 1.545530 2.526050 0.000000 3.562373 4.565042 4.815528 2.516412 1.402429 3.493662 0.000000 2.767487 3.738911 4.885450 2.517833 1.402136 3.207745 2.430893 0.000000 4.679253 5.676824 6.132992 3.798911 2.420861 4.675912 1.397421 2.799102 0.000000 4.108222 5.041038 6.187165 3.800816 2.422236 4.469484 2.801858 1.397319 2.423003 0.000000 3.784242 2.387348 4.429111 2.556428 3.118003 1.497411 3.570470 3.957751 4.651202 4.957148 0.000000 4.899411 5.876034 6.721010 4.300860 2.796015 5.075350 2.424495 2.422509 1.399138 1.398562 5.248764 0.000000 1.386189 3.224084 1.207701 2.428033 3.598553 3.196620 4.622477 4.141031 5.827171 5.453485 4.523085 6.177320 0.000000 2.330604 4.085735 2.445408 3.697061 4.634018 4.361660 5.760826 4.805223 6.818279 6.033738 5.796346 6.937021 1.485420 0.000000 2.101244 3.127715 2.302523 1.118251 2.198936 2.197238 2.674036 3.448182 4.061243 4.606684 2.828684 4.851203 2.523215 3.965075 0.000000 3.913626 4.835793 4.645256 2.728527 2.168104 3.673185 1.088589 3.419873 2.156710 3.890389 3.532240 3.409212 4.728919 6.014580 2.437134 0.000000 2.504974 3.327634 4.754765 2.714524 2.159936 3.159657 3.416322 1.092098 3.891107 2.168760 4.190638 3.416729 3.836397 4.252086 3.775033 4.317194 0.000000 5.627921 6.601645 6.870746 4.671786 3.408158 5.533746 2.157101 3.888168 1.089070 3.409515 5.312135 2.159910 6.688452 7.734746 4.746789 2.480787 4.980164 0.000000 4.768427 5.607689 6.955335 4.673453 3.409243 5.220271 3.891090 2.157243 3.410487 1.089240 5.782199 2.160670 6.101071 6.471315 5.561404 4.979604 2.496980 4.309466 0.000000 4.127402 3.165139 5.070770 2.781578 2.779384 2.168435 2.933204 3.583237 3.810400 4.333086 1.099151 4.427839 5.072120 6.337418 3.106144 2.993877 4.053638 4.408167 5.195486 0.000000 4.174953 3.056510 4.274276 2.907175 3.654194 2.158392 3.862563 4.727283 5.040757 5.731039 1.099073 5.862732 4.656873 6.044285 2.740755 3.503537 5.035062 5.555734 6.638938 1.772263 0.000000 4.570308 2.569203 5.203961 3.507398 4.047560 2.154264 4.559384 4.665487 5.520031 5.611625 1.101392 5.985513 5.268446 6.434766 3.865174 4.580520 4.755859 6.174599 6.318536 1.772928 1.766555 0.000000 5.951750 6.903643 7.787514 5.389746 3.884907 6.126591 3.410200 3.408938 2.160004 2.159914 6.222407 1.088893 7.225713 7.920692 5.919899 4.306365 4.317147 2.486915 2.488841 5.334610 6.839709 6.901015 0.000000 2.966174 3.998070 2.911992 4.248773 5.308281 4.551545 6.519553 5.416010 7.611901 6.693176 5.994419 7.688652 2.135547 1.103993 4.580119 6.773090 4.721531 8.562095 7.065146 6.664909 6.269675 6.469081 8.683404 0.000000 2.383308 4.302442 3.303688 3.838207 4.452518 4.577213 5.638988 4.320077 6.525305 5.428370 6.044579 6.437396 2.161934 1.102440 4.325727 6.077328 3.670959 7.490861 5.725386 6.445289 6.451477 6.679350 7.355026 1.773201 0.000000 3.182925 5.097434 2.755125 4.469854 5.374758 5.281470 6.360353 5.629079 7.403531 6.785553 6.655741 7.591527 2.143588 1.100847 4.528957 6.519181 5.171994 8.248603 7.240733 7.184935 6.782793 7.353644 8.547696 1.777401 1.787130 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0717386 0.4625072 0.3986907</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.97001 -9.92539 -9.91405 -9.91291 -9.91198 -9.91161 -9.90962 -9.90361 -9.90167 -1.03199 -0.99594 -0.94746 -0.79806 -0.73888 -0.69314 -0.68819 -0.68487 -0.63624 -0.56450 -0.54862 -0.53504 -0.48789 -0.47607 -0.44938 -0.44319 -0.42652 -0.41423 -0.40880 -0.40661 -0.40037 -0.38534 -0.38423 -0.37516 -0.35622 -0.35403 -0.33802 -0.33658 -0.32939 -0.31754 -0.31344 -0.29973 -0.26378 -0.24376 -0.23895 -0.23159 -0.20916</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.06990 -0.04763 -0.04125 -0.03269 0.06109 0.08684 0.08929 0.09343 0.11102 0.11993 0.12812 0.13564 0.13771 0.14086 0.14709 0.15520 0.15829 0.16224 0.17639 0.18437 0.18927 0.20011 0.20963 0.21899 0.22259 0.23081 0.24108 0.25708 0.26227 0.26502 0.27730 0.28324 0.29014 0.30151 0.31385 0.32530 0.33421 0.34981 0.35233 0.36945 0.37214 0.38144 0.39277 0.39854 0.40683 0.41039 0.42008 0.43281 0.44606 0.46261 0.47912 0.48970 0.49430 0.50477 0.52300 0.54627 0.56458 0.58185 0.58885 0.60758 0.62626 0.63986 0.64523 0.65484 0.68591 0.70168 0.71784 0.72056 0.78249 0.80240 0.83091 0.84870 0.86969 0.89506 0.90449 0.90732 0.92307 0.92893 0.95848 0.99161 1.02652 1.03348 1.05995 1.06404 1.08216 1.10236 1.11258 1.12810 1.15174 1.17246 1.18739 1.25628 1.27571 1.30211 1.34859 1.49621 1.62596 1.68117 1.78924 22.29586 22.37844 22.46308 22.53585 22.55285 22.59944 22.61874 22.63070 22.66573 22.68373 22.78649 41.50657 41.53291 41.55607</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="|"
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                        <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   O  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">1.13237 0.85926 0.94906 0.90227 1.08352 1.11416 1.23863 0.24597 0.32709 0.42550 1.13247 0.85917 0.97906 0.83317 1.00827 1.31870 1.07235 0.27472 0.40530 0.26169 1.13244 0.85924 0.97319 0.83398 1.21451 1.14751 1.05299 0.40007 0.31309 0.29304 1.17436 0.81390 0.73909 0.67197 0.87430 0.75915 0.95702 0.04535 0.02888 0.19129 1.17434 0.81394 0.75549 0.38171 0.88931 0.83228 0.89018 -0.17416 0.10777 -0.14771 1.17460 0.81383 0.79925 0.31087 0.75017 0.92083 0.80656 0.09763 0.06304 0.06789 1.17435 0.81402 0.75152 0.54307 0.92756 0.82002 0.88486 0.08887 0.24160 0.21002 1.17435 0.81400 0.75314 0.54549 0.93850 0.81080 0.88042 0.08176 0.18274 0.18106 1.17438 0.81412 0.75604 0.51065 0.92857 0.80947 0.88372 0.05795 0.16992 0.12088 1.17439 0.81410 0.75587 0.51619 0.92233 0.81344 0.88572 -0.01963 0.21613 0.14961 1.17415 0.81427 0.72604 0.71021 0.93412 0.88544 0.94226 0.21726 0.15547 0.24141 1.17439 0.81414 0.75628 0.52255 0.94323 0.80659 0.86928 0.14149 0.16582 0.04817 1.17460 0.81401 0.81555 0.18126 0.78940 0.88629 0.79160 0.08292 0.05278 0.11009 1.17413 0.81434 0.72727 0.70858 0.94314 0.88309 0.93536 0.21679 0.16306 0.20931 0.50006 0.22932 0.51965 0.23508 0.51387 0.21707 0.51898 0.24819 0.51854 0.24796 0.50624 0.22815 0.50460 0.24799 0.50530 0.23731 0.51873 0.24607 0.50138 0.24174 0.50488 0.23627 0.50465 0.25389</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8818 0.0692 -0.4866</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9235</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.8143 -72.7155 -85.0389</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.6791 1.6436 5.2072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.9581 7.1407 -5.1827 5.6791 1.6436 5.2072</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.6359 -4.2720 17.3388 15.0470 30.5548 16.1767 -29.8436 2.6461 6.4710 -5.0902</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2379.0232 -911.2901 -486.2508 -36.0432 88.7527 -67.2386 28.6846 20.0996 60.5622 -537.2293 -535.7898 -226.9664 48.6271 -18.2320 -18.4726</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="1.244842"
                                 y3="1.005512"
                                 z3="-0.296849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.492715"
                                 y3="-0.884667"
                                 z3="1.740067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.186528"
                                 y3="-0.1084"
                                 z3="-0.939605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.526935"
                                 y3="-0.287833"
                                 z3="-0.437814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.957273"
                                 y3="-0.011851"
                                 z3="-0.273185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.025684"
                                 y3="-1.289183"
                                 z3="0.649032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.879828"
                                 y3="-0.444911"
                                 z3="-1.255906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.428679"
                                 y3="0.656334"
                                 z3="0.885708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.263753"
                                 y3="-0.213356"
                                 z3="-1.084948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.80971"
                                 y3="0.893195"
                                 z3="1.05108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.87662"
                                 y3="-2.753733"
                                 z3="0.289784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.730933"
                                 y3="0.456795"
                                 z3="0.068724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.625522"
                                 y3="0.939855"
                                 z3="-0.545937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.283852"
                                 y3="2.266717"
                                 z3="-0.259297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.745305"
                                 y3="-0.715681"
                                 z3="-1.433555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.517778"
                                 y3="-0.950994"
                                 z3="-2.159463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.709732"
                                 y3="0.989209"
                                 z3="1.641773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.972152"
                                 y3="-0.547188"
                                 z3="-1.851042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.169741"
                                 y3="1.41407"
                                 z3="1.945116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.111582"
                                 y3="-2.957989"
                                 z3="-0.161282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.646874"
                                 y3="-3.012457"
                                 z3="-0.462636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.021001"
                                 y3="-3.384835"
                                 z3="1.179935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.803106"
                                 y3="0.639952"
                                 z3="0.200775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.525127"
                                 y3="2.318607"
                                 z3="0.818286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.607008"
                                 y3="3.102725"
                                 z3="-0.494319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.219954"
                                 y3="2.351107"
                                 z3="-0.831142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12O3/c1-8(12)11(14-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,9,10,7,8,6,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OO1O1CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s6;s9s10;s1s3;s13;s4;s7;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.789847 0.000000 2.328966 3.263777 0.000000 1.485936 2.456036 2.712458 0.000000 2.425881 3.288987 4.198158 1.518599 0.000000 2.491656 1.253838 2.930404 1.559707 2.532623 0.000000 3.575903 4.532470 5.087362 2.546852 1.415764 3.575414 0.000000 2.944161 3.411621 5.021626 2.543145 1.418354 3.140852 2.450058 0.000000 4.736473 5.572734 6.452773 3.846251 2.453450 4.750091 1.413539 2.829725 0.000000 4.274216 4.705992 6.396944 3.839900 2.450369 4.431102 2.824428 1.410921 2.448107 0.000000 3.822519 2.444648 3.720869 2.594675 3.346344 1.515317 3.913799 4.159097 5.048376 5.241058 0.000000 5.019270 5.646185 7.013376 4.352067 2.833676 5.100059 2.448327 2.451050 1.413619 1.415669 5.620133 0.000000 1.404504 3.136551 1.252414 2.433717 3.717063 2.992665 4.766530 4.308891 6.025279 5.665191 4.171292 6.404348 0.000000 2.397834 4.139668 2.472544 3.762737 4.814478 4.309154 5.916903 5.110021 7.050077 6.382409 5.594745 7.251938 1.508683 0.000000 2.122297 3.264821 2.563659 1.105549 2.177293 2.178229 2.645033 3.462313 4.055417 4.626016 2.672227 4.865002 2.657796 4.088741 0.000000 3.863848 4.926846 4.932395 2.754035 2.180413 3.804105 1.097094 3.444489 2.178789 3.921442 3.870636 3.441619 4.831740 6.084402 2.388276 0.000000 2.752976 2.893415 4.800948 2.735848 2.174962 3.031217 3.438367 1.095137 3.924818 2.183585 4.284157 3.447550 3.989038 4.603781 3.805446 4.343584 0.000000 5.660691 6.547880 7.229797 4.722950 3.444665 5.637312 2.177721 3.925242 1.095524 3.442135 5.741304 2.179833 6.887953 7.943633 4.738891 2.506418 5.020325 0.000000 4.968085 5.202378 7.144347 4.715956 3.442256 5.156453 3.919978 2.174352 3.440733 1.095552 6.040177 2.179944 6.325764 6.872794 5.592749 5.016979 2.514790 4.347553 0.000000 4.191373 3.238450 4.427581 2.759330 3.067156 2.175981 3.261972 3.986761 4.280462 4.856062 1.105316 4.981300 4.778377 6.231864 2.716777 3.161985 4.380544 4.855024 5.736214 0.000000 4.041434 3.066457 3.321382 2.945921 3.977576 2.142744 4.433869 4.973639 5.686519 6.116093 1.107414 6.421748 4.072525 5.530888 2.651544 4.140516 5.098574 6.291158 6.970738 1.784922 0.000000 4.637471 2.605206 4.462845 3.528829 4.171588 2.161859 4.794923 4.734823 5.791986 5.743909 1.100683 6.210780 4.925044 6.255551 3.745760 4.849801 4.726626 6.493893 6.416955 1.806600 1.796781 0.000000 6.079387 6.658172 8.105230 5.447744 3.929366 6.156078 3.441569 3.443278 2.179639 2.181921 6.616971 1.095692 7.472084 8.261775 5.940845 4.346862 4.353639 2.511919 2.511945 5.923400 7.441938 7.146880 0.000000 2.857874 3.904016 3.015824 4.166591 5.168583 4.392268 6.415048 5.225695 7.491464 6.497396 5.746524 7.528518 2.138072 1.105483 4.690960 6.707322 4.514361 8.458563 6.849028 6.482875 5.795588 6.239446 8.518138 0.000000 2.508544 4.704617 3.293242 3.978163 4.738521 4.805902 5.770393 4.916917 6.768388 6.050712 6.156879 6.891114 2.163565 1.101027 4.350670 6.018239 4.475556 7.645124 6.494092 6.650857 6.190178 6.885272 7.839529 1.783455 0.000000 3.308683 4.951685 2.670001 4.555996 5.718266 5.064187 6.723502 6.142222 7.914971 7.421889 6.204333 8.222820 2.148299 1.100190 4.673465 6.752027 5.680834 8.749338 7.949417 6.884578 5.960231 6.868679 9.241673 1.790100 1.811070 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1484722 0.4325425 0.3853605</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= 162 162 162 162 162 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="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="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="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="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="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= 5486 LenP2D= 18645.</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= 1.02D-03 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= 162 162 162 162 162 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">-650.893491620510</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.858464037732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.035027582778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.092011122664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233547084932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.137741734245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045730611581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.199323944147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061582209902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.203382658572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004058714425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204018053577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000635395005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204092704479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074650902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204098758745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006054265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204121904821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023146077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204121910115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204122064543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204122136203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204122151250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204122152919</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204122152937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.204122152950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-651.204122153</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.488769385788e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.261617154835e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.091151396247e+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=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</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">-1.13380647e+00 2.72312890e-02 -1.91454212e-01</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 8 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">-0.008840787 0.009647504 0.009335562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048047260 0.017589194 0.055832155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033495380 -0.037551149 -0.046374814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002404984 0.004815609 -0.006273243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004609316 -0.005850783 -0.007464234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038695275 -0.017737187 -0.051149356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000954370 -0.002605692 -0.002783596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005796748 0.002986963 0.008224444</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007697800 -0.004058464 -0.007191796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001836334 0.005318744 0.007840223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006182481 -0.017701687 0.006066943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011125807 0.001554745 0.000281652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024926532 0.029055234 0.035313567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010181897 0.018433746 0.005123317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003887908 -0.001725838 0.006663335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002580878 -0.002630605 -0.004019284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001045773 0.000766209 0.000814056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003066857 -0.001340012 -0.003160036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001558725 0.002362128 0.003275627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002988650 0.002212159 -0.002534579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001875324 0.000718915 -0.005863245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002123889 0.001368768 0.001801307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004580258 0.000925835 0.000247383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001330886 -0.001846167 -0.000625995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001074875 -0.003620846 -0.001530094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002015585 -0.001087325 -0.001849297</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.055832155</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015844837</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">-651.217074685950</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217108970267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034284318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217108926736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000043531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217109122946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217109216475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217109222891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217109223549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217109223575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217109223588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-651.217109224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.480825415278e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.241739116920e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.081750996927e+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=   402653184 MDV=   311014712</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   311014712 LenY=   310987375</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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="164">-18.810057 -18.767193 -18.765087 -10.033970 -10.002450 -9.977519 -9.931265 -9.920178 -9.917978 -9.917406 -9.916005 -9.913955 -9.908771 -9.905615 -1.014649 -0.963960 -0.933768 -0.791746 -0.733683 -0.688755 -0.685179 -0.684236 -0.633787 -0.560647 -0.545883 -0.537551 -0.484829 -0.468725 -0.445367 -0.436848 -0.425850 -0.412070 -0.406546 -0.400755 -0.395679 -0.383479 -0.383259 -0.370765 -0.361288 -0.354928 -0.337778 -0.330180 -0.322039 -0.313470 -0.312512 -0.304052 -0.266428 -0.244001 -0.237200 -0.229454 -0.208199 -0.080236 -0.052244 -0.047962 -0.041724 0.053112 0.080137 0.086895 0.090405 0.107916 0.112918 0.124321 0.129138 0.133828 0.135854 0.141442 0.150705 0.154923 0.158286 0.164515 0.183240 0.186644 0.193825 0.204884 0.213254 0.220814 0.223832 0.246658 0.256598 0.259670 0.266269 0.276628 0.280135 0.284663 0.290793 0.314450 0.330377 0.335698 0.337401 0.348168 0.363976 0.365428 0.375023 0.378639 0.390178 0.396019 0.401092 0.410154 0.427566 0.429641 0.443612 0.467834 0.471965 0.475738 0.489888 0.492310 0.526774 0.533305 0.565022 0.595158 0.597478 0.615803 0.625641 0.635350 0.645732 0.674315 0.695826 0.711066 0.732908 0.793371 0.829522 0.835525 0.855977 0.872273 0.900211 0.908196 0.912811 0.927912 0.935326 0.951162 0.982915 1.009480 1.033187 1.052128 1.067943 1.079827 1.082330 1.096878 1.129553 1.142806 1.152236 1.175387 1.248293 1.263290 1.324543 1.363286 1.487793 1.642206 1.693342 1.771363 22.299284 22.374621 22.453386 22.530147 22.545825 22.592503 22.607822 22.621221 22.656322 22.676898 22.767887 41.516525 41.535320 41.539360</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="164">29.115181 29.116723 29.117094 15.957800 15.956631 15.956938 15.954516 15.954786 15.955820 15.956238 15.955777 15.954437 15.954800 15.954448 2.454820 2.666270 2.826882 1.513876 1.606664 1.520333 1.598860 1.562759 1.630202 1.441902 1.526895 1.803982 1.279110 1.363385 1.536510 1.462048 1.649934 1.272665 1.600403 1.385057 1.281938 1.527213 1.204206 1.490935 1.336213 1.629459 1.272777 1.280068 1.673377 1.800520 1.672521 1.788981 2.401807 1.527114 1.235289 2.158139 2.196971 1.943066 1.755684 1.772997 1.784460 2.130468 1.252393 1.322889 1.449707 1.424141 1.171095 1.161564 1.246319 1.313035 1.256352 1.238310 1.407847 1.346118 1.377249 1.160589 1.406670 1.682803 1.845113 1.572503 1.169337 1.316827 1.101636 1.327367 1.269247 1.193186 1.249055 1.330202 1.608413 1.502346 1.638649 1.714829 1.576629 1.644362 1.626978 1.736885 1.685274 1.623951 2.350601 2.032825 2.015639 2.120584 1.830978 2.031684 1.921882 2.018763 2.157021 1.798649 1.994916 2.178411 2.861153 2.216174 2.141101 2.614668 2.283420 2.117505 2.122458 3.077022 2.377721 2.512070 2.176970 2.397655 2.615437 2.441332 2.522230 2.474336 2.602855 2.659900 2.858570 2.848357 2.854363 2.875872 2.902579 2.900679 2.915741 2.957907 2.876115 2.920922 2.888389 2.982051 2.654455 2.663611 2.676839 2.668287 2.754315 2.723994 2.562647 2.602014 2.699019 2.895684 2.830035 2.867047 2.922189 5.170894 5.176950 5.260731 57.410703 57.406137 57.411064 57.407650 57.405089 57.381769 57.390813 57.394638 57.393110 57.397400 57.382114 105.843577 105.846626 105.844413</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.480825415278D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2629.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 14:16:37 2018</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 O 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">-0.277834 -0.144923 -0.220069 -0.255310 0.476841 0.195339 -0.455904 -0.362258 -0.225704 -0.228142 -0.800627 -0.241956 0.301511 -0.775078 0.270618 0.245276 0.269061 0.232837 0.233502 0.265608 0.247416 0.257394 0.235208 0.256884 0.258844 0.241465</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="46">-9.97752 -9.93127 -9.92018 -9.91798 -9.91741 -9.91600 -9.91396 -9.90877 -9.90561 -1.01465 -0.96396 -0.93377 -0.79175 -0.73368 -0.68875 -0.68518 -0.68424 -0.63379 -0.56065 -0.54588 -0.53755 -0.48483 -0.46873 -0.44537 -0.43685 -0.42585 -0.41207 -0.40655 -0.40076 -0.39568 -0.38348 -0.38326 -0.37077 -0.36129 -0.35493 -0.33778 -0.33018 -0.32204 -0.31347 -0.31251 -0.30405 -0.26643 -0.24400 -0.23720 -0.22945 -0.20820</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.08024 -0.05224 -0.04796 -0.04172 0.05311 0.08014 0.08689 0.09041 0.10792 0.11292 0.12432 0.12914 0.13383 0.13585 0.14144 0.15071 0.15492 0.15829 0.16451 0.18324 0.18664 0.19383 0.20488 0.21325 0.22081 0.22383 0.24666 0.25660 0.25967 0.26627 0.27663 0.28014 0.28466 0.29079 0.31445 0.33038 0.33570 0.33740 0.34817 0.36398 0.36543 0.37502 0.37864 0.39018 0.39602 0.40109 0.41015 0.42757 0.42964 0.44361 0.46783 0.47196 0.47574 0.48989 0.49231 0.52677 0.53331 0.56502 0.59516 0.59748 0.61580 0.62564 0.63535 0.64573 0.67432 0.69583 0.71107 0.73291 0.79337 0.82952 0.83553 0.85598 0.87227 0.90021 0.90820 0.91281 0.92791 0.93533 0.95116 0.98292 1.00948 1.03319 1.05213 1.06794 1.07983 1.08233 1.09688 1.12955 1.14281 1.15224 1.17539 1.24829 1.26329 1.32454 1.36329 1.48779 1.64221 1.69334 1.77136 22.29928 22.37462 22.45339 22.53015 22.54582 22.59250 22.60782 22.62122 22.65632 22.67690 22.76789 41.51653 41.53532 41.53936</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|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-18.81006 -18.76719 -18.76509 -10.03397 -10.00245 -9.97752 -9.93127 -9.92018 -9.91798 -9.91741 -9.91600 -9.91396 -9.90877 -9.90561 -1.01465 -0.96396 -0.93377 -0.79175 -0.73368 -0.68875 -0.68518 -0.68424 -0.63379 -0.56065 -0.54588 -0.53755 -0.48483 -0.46873 -0.44537 -0.43685 -0.42585 -0.41207 -0.40655 -0.40076 -0.39568 -0.38348 -0.38326 -0.37077 -0.36129 -0.35493 -0.33778 -0.33018 -0.32204 -0.31347 -0.31251 -0.30405 -0.26643 -0.24400 -0.23720 -0.22945 -0.20820 -0.08024 -0.05224 -0.04796 -0.04172 0.05311 0.08014 0.08689 0.09041 0.10792 0.11292 0.12432 0.12914 0.13383 0.13585 0.14144 0.15071 0.15492 0.15829 0.16451 0.18324 0.18664 0.19383 0.20488 0.21325 0.22081 0.22383 0.24666 0.25660 0.25967 0.26627 0.27663 0.28014 0.28466 0.29079 0.31445 0.33038 0.33570 0.33740 0.34817 0.36398 0.36543 0.37502 0.37864 0.39018 0.39602 0.40109 0.41015 0.42757 0.42964 0.44361 0.46783 0.47196 0.47574 0.48989 0.49231 0.52677 0.53331 0.56502 0.59516 0.59748 0.61580 0.62564 0.63535 0.64573 0.67432 0.69583 0.71107 0.73291 0.79337 0.82952 0.83553 0.85598 0.87227 0.90021 0.90820 0.91281 0.92791 0.93533 0.95116 0.98292 1.00948 1.03319 1.05213 1.06794 1.07983 1.08233 1.09688 1.12955 1.14281 1.15224 1.17539 1.24829 1.26329 1.32454 1.36329 1.48779 1.64221 1.69334 1.77136 22.29928 22.37462 22.45339 22.53015 22.54582 22.59250 22.60782 22.62122 22.65632 22.67690 22.76789 41.51653 41.53532 41.53936</array>
                        <matrix cols="164"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="164">0.58054 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09362 0.00243 0.08463 0.01275 0.01530 0.01556 -0.00609 -0.00785 0.01973 -0.00668 -0.00601 0.02517 0.01078 -0.01982 -0.00745 0.01487 -0.01002 -0.00356 -0.02192 -0.00324 0.00900 -0.01651 0.00329 0.00521 -0.00804 0.00354 -0.00742 0.00213 -0.01756 -0.02089 -0.00431 -0.02426 -0.00276 0.00989 -0.00338 0.00102 0.00193 0.01000 0.00591 -0.00063 -0.01022 -0.04981 0.00251 -0.01229 -0.01000 0.01087 0.00320 -0.00193 0.00807 0.01431 -0.00744 0.00365 -0.01303 0.00712 0.01449 0.00248 -0.00169 0.02992 0.00825 0.00660 -0.00972 -0.00454 -0.01598 -0.00692 0.00208 -0.00631 -0.00251 -0.00111 0.00960 0.00931 0.00863 0.00450 0.00360 0.00362 0.00288 -0.00039 0.00047 -0.00264 0.00281 0.00390 0.00138 -0.00449 0.00356 0.00274 0.00013 0.00194 -0.00838 0.00280 -0.00241 0.00083 -0.00243 -0.00389 -0.00032 0.00281 0.00760 0.01470 0.00161 -0.00044 -0.00347 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                        </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   O  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">1.13245 0.85919 0.95419 0.91269 1.03094 1.11698 1.25713 0.19854 0.34336 0.45695 1.13255 0.85911 0.97909 0.86453 0.97197 1.32182 1.06981 0.33137 0.41630 0.24669 1.13254 0.85916 0.97559 0.86186 1.24379 1.11259 1.02009 0.40683 0.27200 0.36782 1.17441 0.81390 0.73932 0.67484 0.86561 0.75122 0.95118 0.05868 0.04134 0.17083 1.17437 0.81394 0.75364 0.40405 0.88002 0.81775 0.89587 -0.17285 0.12822 -0.16995 1.17472 0.81385 0.80005 0.34010 0.67369 0.92454 0.82664 0.13428 0.05047 0.03595 1.17440 0.81404 0.75185 0.56144 0.92019 0.79962 0.89120 0.08940 0.25070 0.20322 1.17439 0.81400 0.75413 0.55816 0.93337 0.78820 0.88921 0.08938 0.19235 0.16088 1.17442 0.81414 0.75574 0.52160 0.92079 0.79213 0.89133 0.05809 0.19051 0.10211 1.17442 0.81413 0.75598 0.52543 0.91458 0.79365 0.89527 -0.01928 0.22464 0.14373 1.17418 0.81429 0.72649 0.71699 0.92879 0.87032 0.94542 0.20333 0.14441 0.25686 1.17443 0.81416 0.75672 0.53457 0.93861 0.78592 0.87416 0.13718 0.18754 0.03300 1.17470 0.81399 0.81642 0.22011 0.79187 0.90509 0.72315 0.06276 0.02331 0.14711 1.17416 0.81434 0.72717 0.71896 0.93584 0.87445 0.93935 0.20079 0.15649 0.22060 0.51056 0.24195 0.51585 0.24858 0.51187 0.21854 0.51567 0.25458 0.51538 0.25476 0.50493 0.25102 0.49980 0.23821 0.50491 0.23951 0.51546 0.25242 0.50055 0.23957 0.50460 0.24520 0.50479 0.25112</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 O 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">-0.262423 -0.193250 -0.252253 -0.241321 0.474946 0.225723 -0.456058 -0.354069 -0.220878 -0.222545 -0.781081 -0.236287 0.321493 -0.762154 0.247495 0.235566 0.269584 0.229752 0.229865 0.244046 0.261991 0.255573 0.232116 0.259880 0.250198 0.244090</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">-9.98756447e-01 8.68139918e-02 -5.83992586e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5386 0.2207 -1.4844</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9490</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.6027 -74.7188 -83.2092</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2753 -0.4290 4.5331</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.4258 4.4581 -4.0323 6.2753 -0.4290 4.5331</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-59.2688 -9.0659 -1.3703 21.7394 34.9693 7.2212 -19.5526 4.3144 5.1123 -9.7218</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2571.4173 -841.5236 -474.4561 21.1255 56.5319 -43.0859 10.8800 1.9063 50.1868 -563.1935 -529.9814 -216.8097 31.3956 -8.6565 -6.4291</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">-651.2171092</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.651E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.592E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.3165961,3.3144767,-2.9978806,4.6654965,-0.3189587,3.370234</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9987564 0.086814 -0.5839926</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="1.24484221"
                        y3="1.00551233"
                        z3="-0.29684851">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000193627 0.000123298 0.000004374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018348 -0.000019872 -0.000037101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037241 -0.000032939 -0.000007548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000157778 -0.000179019 -0.000024947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000078921 0.000017012 0.000001315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000040638 0.000036834 0.000053174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000021919 0.000002686 -0.000005390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000012250 0.000009682 -0.000001821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000005468 -0.000009296 -0.000003410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004413 0.000000708 0.000002846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017598 0.000016707 0.000003415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008775 0.000003828 -0.000001770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000179489 0.000021091 0.000030099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000016389 -0.000007165 -0.000023998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000016090 0.000019818 0.000003685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002080 -0.000003655 -0.000001020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000040 0.000002381 -0.000002171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000936 -0.000001497 -0.000000718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000901 0.000002498 -0.000000694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000006722 -0.000003461 0.000001272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000009234 -0.000009646 -0.000001553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000747 -0.000001901 0.000005871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000630 0.000002635 -0.000002029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002491 0.000002808 0.000004335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004747 0.000006849 0.000002817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000328 -0.000000383 0.000000962</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.49271524"
                        y3="-0.88466712"
                        z3="1.7400673"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.18652842"
                        y3="-0.10839995"
                        z3="-0.93960536"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.52693464"
                        y3="-0.28783339"
                        z3="-0.43781427"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.95727296"
                        y3="-0.0118507"
                        z3="-0.27318494"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.02568395"
                        y3="-1.28918339"
                        z3="0.6490317"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.87982805"
                        y3="-0.44491072"
                        z3="-1.25590571"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.42867918"
                        y3="0.65633378"
                        z3="0.88570795"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.26375325"
                        y3="-0.21335561"
                        z3="-1.08494825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.80971003"
                        y3="0.89319549"
                        z3="1.05107987"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87661991"
                        y3="-2.75373294"
                        z3="0.28978423"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.73093254"
                        y3="0.45679501"
                        z3="0.06872438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.62552176"
                        y3="0.93985497"
                        z3="-0.54593746"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.28385151"
                        y3="2.26671705"
                        z3="-0.25929664"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.74530501"
                        y3="-0.71568124"
                        z3="-1.43355462"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.5177784"
                        y3="-0.95099352"
                        z3="-2.15946326"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.70973174"
                        y3="0.98920945"
                        z3="1.64177255"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.97215213"
                        y3="-0.54718836"
                        z3="-1.85104223"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16974076"
                        y3="1.41407014"
                        z3="1.94511608"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.11158164"
                        y3="-2.95798909"
                        z3="-0.16128167"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.64687387"
                        y3="-3.01245671"
                        z3="-0.46263647"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.02100134"
                        y3="-3.38483466"
                        z3="1.17993507"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.8031064"
                        y3="0.63995161"
                        z3="0.20077468"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.52512674"
                        y3="2.31860727"
                        z3="0.81828647"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.60700842"
                        y3="3.10272475"
                        z3="-0.49431858"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.21995404"
                        y3="2.35110658"
                        z3="-0.83114232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12O3/c1-8(12)11(14-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,9,10,7,8,6,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OO1O1CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s6;s9s10;s1s3;s13;s4;s7;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/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">000265985</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Mar-2018</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(C11H12O3)]</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="1.24484"
                        y3="1.00551"
                        z3="-0.29685"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.49272"
                        y3="-0.88467"
                        z3="1.74007"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.18653"
                        y3="-0.1084"
                        z3="-0.93961"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.52694"
                        y3="-0.28783"
                        z3="-0.43781"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.95727"
                        y3="-0.01185"
                        z3="-0.27319"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.02568"
                        y3="-1.28918"
                        z3="0.64903"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.87983"
                        y3="-0.44491"
                        z3="-1.25591"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.42868"
                        y3="0.65633"
                        z3="0.88571"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.26375"
                        y3="-0.21336"
                        z3="-1.08495"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.80971"
                        y3="0.8932"
                        z3="1.05108"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87662"
                        y3="-2.75373"
                        z3="0.28978"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.73093"
                        y3="0.4568"
                        z3="0.06872"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.62552"
                        y3="0.93986"
                        z3="-0.54594"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.28385"
                        y3="2.26672"
                        z3="-0.2593"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.74531"
                        y3="-0.71568"
                        z3="-1.43356"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.51778"
                        y3="-0.95099"
                        z3="-2.15946"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.70973"
                        y3="0.98921"
                        z3="1.64177"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.97215"
                        y3="-0.54719"
                        z3="-1.85104"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.16974"
                        y3="1.41407"
                        z3="1.94512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.11158"
                        y3="-2.95799"
                        z3="-0.16128"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.64687"
                        y3="-3.01246"
                        z3="-0.46264"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.0210"
                        y3="-3.38484"
                        z3="1.17993"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.80311"
                        y3="0.63995"
                        z3="0.20078"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.52513"
                        y3="2.31861"
                        z3="0.81829"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.60701"
                        y3="3.10272"
                        z3="-0.49432"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.21995"
                        y3="2.35111"
                        z3="-0.83114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C11H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H12O3/c1-8(12)11(14-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,9,10,7,8,6,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OO1O1CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s6;s9s10;s1s3;s13;s4;s7;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/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-534.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=000265985-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">000265985</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 16 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 15.9949146 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">0.000214 0.000053 0.089026 0.029969</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.149251e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">860.6884967050</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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="1.244842"
                                 y3="1.005512"
                                 z3="-0.296849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.492715"
                                 y3="-0.884667"
                                 z3="1.740067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.186528"
                                 y3="-0.1084"
                                 z3="-0.939605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.526935"
                                 y3="-0.287833"
                                 z3="-0.437814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.957273"
                                 y3="-0.011851"
                                 z3="-0.273185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.025684"
                                 y3="-1.289183"
                                 z3="0.649032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.879828"
                                 y3="-0.444911"
                                 z3="-1.255906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.428679"
                                 y3="0.656334"
                                 z3="0.885708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.263753"
                                 y3="-0.213356"
                                 z3="-1.084948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.80971"
                                 y3="0.893195"
                                 z3="1.05108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.87662"
                                 y3="-2.753733"
                                 z3="0.289784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.730933"
                                 y3="0.456795"
                                 z3="0.068724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.625522"
                                 y3="0.939855"
                                 z3="-0.545937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.283852"
                                 y3="2.266717"
                                 z3="-0.259297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.745305"
                                 y3="-0.715681"
                                 z3="-1.433555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.517778"
                                 y3="-0.950994"
                                 z3="-2.159463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.709732"
                                 y3="0.989209"
                                 z3="1.641773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.972152"
                                 y3="-0.547188"
                                 z3="-1.851042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.169741"
                                 y3="1.41407"
                                 z3="1.945116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.111582"
                                 y3="-2.957989"
                                 z3="-0.161282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.646874"
                                 y3="-3.012457"
                                 z3="-0.462636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.021001"
                                 y3="-3.384835"
                                 z3="1.179935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.803106"
                                 y3="0.639952"
                                 z3="0.200775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.525127"
                                 y3="2.318607"
                                 z3="0.818286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.607008"
                                 y3="3.102725"
                                 z3="-0.494319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.219954"
                                 y3="2.351107"
                                 z3="-0.831142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12O3/c1-8(12)11(14-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,9,10,7,8,6,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OO1O1CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s6;s9s10;s1s3;s13;s4;s7;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.789847 0.000000 2.328965 3.263776 0.000000 1.485935 2.456035 2.712457 0.000000 2.425881 3.288987 4.198157 1.518599 0.000000 2.491655 1.253838 2.930403 1.559707 2.532623 0.000000 3.575903 4.532470 5.087362 2.546852 1.415765 3.575414 0.000000 2.944160 3.411621 5.021625 2.543145 1.418354 3.140852 2.450058 0.000000 4.736472 5.572733 6.452772 3.846251 2.453449 4.750091 1.413539 2.829725 0.000000 4.274216 4.705992 6.396944 3.839900 2.450369 4.431102 2.824428 1.410921 2.448107 0.000000 3.822519 2.444648 3.720868 2.594676 3.346343 1.515317 3.913799 4.159097 5.048375 5.241058 0.000000 5.019270 5.646185 7.013376 4.352067 2.833676 5.100059 2.448328 2.451051 1.413619 1.415669 5.620134 0.000000 1.404505 3.136550 1.252414 2.433716 3.717063 2.992665 4.766530 4.308890 6.025279 5.665191 4.171292 6.404348 0.000000 2.397834 4.139668 2.472544 3.762736 4.814479 4.309154 5.916904 5.110021 7.050078 6.382409 5.594745 7.251939 1.508683 0.000000 2.122297 3.264821 2.563659 1.105549 2.177294 2.178230 2.645033 3.462313 4.055417 4.626016 2.672227 4.865002 2.657796 4.088741 0.000000 3.863847 4.926845 4.932394 2.754035 2.180413 3.804105 1.097094 3.444490 2.178789 3.921442 3.870636 3.441619 4.831740 6.084402 2.388275 0.000000 2.752977 2.893414 4.800948 2.735848 2.174962 3.031217 3.438367 1.095137 3.924818 2.183585 4.284157 3.447550 3.989039 4.603782 3.805447 4.343584 0.000000 5.660691 6.547880 7.229796 4.722951 3.444665 5.637312 2.177721 3.925241 1.095524 3.442134 5.741304 2.179833 6.887953 7.943633 4.738891 2.506419 5.020324 0.000000 4.968085 5.202378 7.144346 4.715956 3.442256 5.156452 3.919978 2.174352 3.440733 1.095552 6.040177 2.179945 6.325765 6.872795 5.592749 5.016979 2.514790 4.347552 0.000000 4.191373 3.238450 4.427581 2.759331 3.067156 2.175982 3.261971 3.986761 4.280462 4.856062 1.105316 4.981300 4.778377 6.231864 2.716777 3.161984 4.380544 4.855023 5.736214 0.000000 4.041434 3.066457 3.321382 2.945922 3.977576 2.142745 4.433869 4.973639 5.686519 6.116093 1.107414 6.421749 4.072525 5.530888 2.651545 4.140516 5.098574 6.291159 6.970738 1.784923 0.000000 4.637472 2.605207 4.462845 3.528829 4.171588 2.161860 4.794923 4.734823 5.791985 5.743909 1.100684 6.210780 4.925045 6.255551 3.745760 4.849800 4.726626 6.493892 6.416955 1.806600 1.796781 0.000000 6.079386 6.658171 8.105230 5.447744 3.929366 6.156077 3.441570 3.443277 2.179639 2.181921 6.616971 1.095691 7.472084 8.261775 5.940845 4.346862 4.353638 2.511919 2.511945 5.923400 7.441938 7.146880 0.000000 2.857874 3.904016 3.015824 4.166590 5.168583 4.392267 6.415048 5.225695 7.491464 6.497396 5.746524 7.528519 2.138072 1.105482 4.690960 6.707322 4.514362 8.458563 6.849028 6.482875 5.795588 6.239446 8.518138 0.000000 2.508544 4.704617 3.293243 3.978163 4.738521 4.805902 5.770393 4.916917 6.768388 6.050712 6.156879 6.891115 2.163565 1.101028 4.350670 6.018239 4.475556 7.645123 6.494092 6.650857 6.190179 6.885273 7.839528 1.783456 0.000000 3.308683 4.951685 2.670002 4.555996 5.718266 5.064187 6.723502 6.142221 7.914971 7.421889 6.204333 8.222821 2.148299 1.100189 4.673465 6.752028 5.680834 8.749338 7.949418 6.884578 5.960231 6.868680 9.241673 1.790099 1.811070 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12O3</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="-1.186107"
                                 y3="-0.950708"
                                 z3="-0.139011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.289088"
                                 y3="1.181387"
                                 z3="1.657323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.062384"
                                 y3="0.19967"
                                 z3="-0.90078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.390557"
                                 y3="0.268166"
                                 z3="-0.438096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.075466"
                                 y3="-0.080058"
                                 z3="-0.249264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.811698"
                                 y3="1.421989"
                                 z3="0.523163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.010625"
                                 y3="0.172782"
                                 z3="-1.281707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.518972"
                                 y3="-0.633518"
                                 z3="0.979032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.379431"
                                 y3="-0.124284"
                                 z3="-1.091406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.884486"
                                 y3="-0.936325"
                                 z3="1.164441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.57592"
                                 y3="2.820596"
                                 z3="-0.010216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.81853"
                                 y3="-0.680047"
                                 z3="0.131966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.563056"
                                 y3="-0.827559"
                                 z3="-0.38696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.299378"
                                 y3="-2.066014"
                                 z3="0.060459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.594487"
                                 y3="0.586906"
                                 z3="-1.476872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.669386"
                                 y3="0.589204"
                                 z3="-2.237617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.790366"
                                 y3="-0.827158"
                                 z3="1.773363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.097442"
                                 y3="0.069776"
                                 z3="-1.895753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.222663"
                                 y3="-1.368413"
                                 z3="2.112686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.417258"
                                 y3="2.906134"
                                 z3="-0.487716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.338067"
                                 y3="3.035993"
                                 z3="-0.784233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.669103"
                                 y3="3.561509"
                                 z3="0.798405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.878749"
                                 y3="-0.913971"
                                 z3="0.279458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.529583"
                                 y3="-1.973218"
                                 z3="1.137717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.679234"
                                 y3="-2.9655"
                                 z3="-0.075954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.246184"
                                 y3="-2.15842"
                                 z3="-0.492202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12O3/c1-8(12)11(14-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,9,10,7,8,6,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OO1O1CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s6;s9s10;s1s3;s13;s4;s7;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1484724 0.4325425 0.3853605</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= 5486 LenP2D= 18645.</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= 1.02D-03 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= 162 162 162 162 162 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">-650.906816759319</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.802331118017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.104485641302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.102732973695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300401855678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.069701818930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033031154765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.175446777205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105744958274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.215902391244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040455614040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.216792601687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000890210442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217063183978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270582292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217075992817</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012808839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217116366092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040373275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217115892132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000473960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217116605773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000713642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217116612355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217116636923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217116639668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217116639702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217116639711</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.217116639713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-651.217116640</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.480824112685e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.241738987931e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.081750963317e+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=93790944.</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= 7.11D-15 1.23D-09 XBig12= 2.68D+02 5.17D+00.</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= 7.11D-15 1.23D-09 XBig12= 6.62D+01 1.44D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 3.47D-01 5.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 9.67D-05 7.46D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">56 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 1.56D-08 1.32D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.70D-12 1.03D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 6.19D-16 2.12D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 373 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 124.62 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">162.719 -6.287 100.297 -4.321 -16.317 110.856</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">275.578 -25.389 160.581 -12.463 -52.042 235.325</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">PT1168.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 14:23:11 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.81006 -18.76719 -18.76509 -10.03397 -10.00245 -9.97752 -9.93127 -9.92018 -9.91798 -9.91741 -9.91601 -9.91396 -9.90877 -9.90562 -1.01465 -0.96396 -0.93377 -0.79175 -0.73368 -0.68875 -0.68518 -0.68424 -0.63379 -0.56065 -0.54589 -0.53755 -0.48483 -0.46873 -0.44537 -0.43685 -0.42585 -0.41207 -0.40655 -0.40075 -0.39568 -0.38348 -0.38326 -0.37076 -0.36129 -0.35493 -0.33778 -0.33018 -0.32204 -0.31347 -0.31251 -0.30405 -0.26643 -0.24400 -0.23720 -0.22945 -0.20819</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.08024 -0.05224 -0.04796 -0.04172 0.05311 0.08013 0.08688 0.09040 0.10792 0.11291 0.12432 0.12914 0.13383 0.13586 0.14144 0.15071 0.15492 0.15829 0.16451 0.18324 0.18665 0.19383 0.20489 0.21326 0.22080 0.22384 0.24665 0.25661 0.25968 0.26627 0.27662 0.28010 0.28464 0.29079 0.31445 0.33037 0.33568 0.33740 0.34818 0.36395 0.36542 0.37502 0.37861 0.39012 0.39600 0.40108 0.41014 0.42755 0.42963 0.44360 0.46782 0.47199 0.47573 0.48988 0.49230 0.52677 0.53333 0.56502 0.59517 0.59750 0.61581 0.62562 0.63533 0.64575 0.67433 0.69583 0.71108 0.73291 0.79336 0.82952 0.83553 0.85599 0.87229 0.90021 0.90818 0.91281 0.92792 0.93533 0.95115 0.98291 1.00950 1.03317 1.05212 1.06794 1.07984 1.08233 1.09685 1.12955 1.14281 1.15224 1.17539 1.24829 1.26329 1.32454 1.36329 1.48779 1.64221 1.69331 1.77135 22.29928 22.37462 22.45338 22.53014 22.54582 22.59250 22.60783 22.62122 22.65632 22.67689 22.76788 41.51653 41.53532 41.53936</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 O 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">-0.262431 -0.193249 -0.252249 -0.241280 0.474921 0.225678 -0.456007 -0.354082 -0.220890 -0.222547 -0.781081 -0.236305 0.321507 -0.762146 0.247496 0.235567 0.269591 0.229751 0.229861 0.244049 0.261991 0.255574 0.232132 0.259873 0.250194 0.244083</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 O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.262431 -0.193249 -0.252249 0.006216 0.474921 0.225678 -0.220440 -0.084492 0.008861 0.007314 -0.019467 -0.004173 0.321507 -0.007996</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">9.83855781e-01 -2.19449030e-01 -5.74541105e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.62718543e+02 -6.28685119e+00 1.00296536e+02 -4.32112851e+00 -1.63166493e+01 1.10855785e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.7145 -6.8081 -0.0004 0.0004 0.0006 4.8261 30.3623 36.3998 64.6153</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">30.2599 36.2932 64.6090 70.1075 81.8307 91.3973 109.5004 148.3170 215.7640 230.9527 269.8895 307.8169 323.7699 402.4851 433.9578 474.3942 539.6922 560.1219 564.6235 613.1602 630.5952 660.0494 702.2903 755.3131 809.6362 841.0461 854.5922 882.0509 930.9815 938.4791 976.8576 979.6249 990.2165 998.4694 1001.0789 1015.4169 1027.0198 1042.7549 1084.0772 1168.3474 1174.1296 1187.3724 1195.4512 1199.9013 1252.1307 1309.6746 1333.1196 1366.9682 1383.3274 1385.9284 1441.3498 1444.7075 1452.9566 1453.4345 1454.2310 1482.5550 1594.0330 1611.4014 1642.5155 1653.4609 2983.6933 3006.9564 3028.5829 3069.8739 3100.9053 3120.2013 3125.4358 3131.2806 3141.2334 3143.9834 3156.1076 3168.4682</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">3.7631 4.3220 1.5626 2.5362 3.4985 3.5141 6.2376 1.0335 6.4200 4.6045 4.6554 5.5022 3.6399 2.8075 3.5583 3.6398 3.4710 3.6741 3.5845 6.3857 4.4237 5.4349 1.7931 1.9644 3.4512 4.3899 1.2478 3.3938 1.6898 3.0516 2.3547 1.4776 5.7206 1.4365 1.9068 1.7960 2.1482 1.6534 1.6091 2.1191 1.0706 1.1678 1.7614 3.1189 2.4180 1.3478 1.2797 1.2441 1.3472 5.3672 2.1499 1.0676 1.0543 1.0598 1.0592 2.3011 6.1739 6.0083 9.3824 8.9807 1.0373 1.0381 1.0850 1.0959 1.0943 1.0875 1.1000 1.0871 1.1025 1.0919 1.0961 1.1013</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0020 0.0034 0.0038 0.0073 0.0138 0.0173 0.0441 0.0134 0.1761 0.1447 0.1998 0.3072 0.2248 0.2680 0.3948 0.4826 0.5957 0.6791 0.6733 1.4145 1.0364 1.3951 0.5210 0.6603 1.3329 1.8295 0.5369 1.5557 0.8629 1.5835 1.3239 0.8355 3.3048 0.8438 1.1259 1.0910 1.3350 1.0592 1.1142 1.7043 0.8696 0.9700 1.4831 2.6458 2.2336 1.3621 1.3400 1.3696 1.5189 6.0741 2.6315 1.3128 1.3114 1.3191 1.3197 2.9800 9.2428 9.1920 14.9136 14.4659 5.4406 5.5300 5.8635 6.0852 6.1995 6.2378 6.3312 6.2800 6.4093 6.3593 6.4329 6.5143</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.1880 7.0528 1.6554 0.6876 1.0815 5.9615 1.6080 0.1660 8.5089 1.8182 0.7649 0.3481 3.5123 0.6399 4.2543 10.1074 22.7515 2.8665 6.0195 0.0835 6.2417 11.9975 54.0793 48.0242 3.2446 15.9181 0.0021 19.8031 28.0540 39.2118 22.3690 3.2963 2.8189 19.2605 63.4748 1.2976 3.0250 9.9067 10.0531 74.6270 2.3922 24.3991 87.7713 228.5965 56.9249 11.6264 0.7708 68.0248 48.7631 9.4628 7.4484 20.6296 14.7316 29.9908 10.5454 15.0959 3.9389 3.8590 175.6595 96.9572 1.2633 1.2724 11.0532 8.6254 7.6075 6.4995 11.3552 0.9319 8.8813 21.4788 21.8522 16.5646</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 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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                        <array dataType="xsd:double" id="a1.48" size="3">0.000004067 0.000008239 -0.000007811</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000006155 0.000004711 0.000000784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000016503 0.000015211 -0.000003375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000008966 0.000001909 0.000006102</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.492715"
                        y3="-0.884667"
                        z3="1.740067"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.186528"
                        y3="-0.1084"
                        z3="-0.939605"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.526935"
                        y3="-0.287833"
                        z3="-0.437814"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.957273"
                        y3="-0.011851"
                        z3="-0.273185"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.025684"
                        y3="-1.289183"
                        z3="0.649032"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.879828"
                        y3="-0.444911"
                        z3="-1.255906"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.428679"
                        y3="0.656334"
                        z3="0.885708"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.263753"
                        y3="-0.213356"
                        z3="-1.084948"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.80971"
                        y3="0.893195"
                        z3="1.05108"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.87662"
                        y3="-2.753733"
                        z3="0.289784"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.730933"
                        y3="0.456795"
                        z3="0.068724"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.625522"
                        y3="0.939855"
                        z3="-0.545937"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.283852"
                        y3="2.266717"
                        z3="-0.259297"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.745305"
                        y3="-0.715681"
                        z3="-1.433555"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.517778"
                        y3="-0.950994"
                        z3="-2.159463"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.709732"
                        y3="0.989209"
                        z3="1.641773"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.972152"
                        y3="-0.547188"
                        z3="-1.851042"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.169741"
                        y3="1.41407"
                        z3="1.945116"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.111582"
                        y3="-2.957989"
                        z3="-0.161282"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.646874"
                        y3="-3.012457"
                        z3="-0.462636"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.021001"
                        y3="-3.384835"
                        z3="1.179935"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.803106"
                        y3="0.639952"
                        z3="0.200775"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.525127"
                        y3="2.318607"
                        z3="0.818286"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.607008"
                        y3="3.102725"
                        z3="-0.494319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.219954"
                        y3="2.351107"
                        z3="-0.831142"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12O3/c1-8(12)11(14-9(2)13)10-6-4-3-5-7-10/h3-7,11H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,12,9,10,7,8,6,13,5,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1/rA:26OO1O1CC3C3C3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;s1;s4;s2s4;s5;s5;s7;s8;s6;s9s10;s1s3;s13;s4;s7;s8;s9;s10;s11;s11;s11;s12;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
