<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265805</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="1.44256"
                        y3="-0.94802"
                        z3="0.05953"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.41082"
                        y3="0.07679"
                        z3="0.51131"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.61069"
                        y3="-0.43848"
                        z3="-0.18824"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.67656"
                        y3="-0.32567"
                        z3="1.03993"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.69303"
                        y3="0.79441"
                        z3="0.73547"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.1353"
                        y3="1.02971"
                        z3="-0.69627"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.77265"
                        y3="-0.01622"
                        z3="-1.41449"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.67108"
                        y3="0.19952"
                        z3="0.52341"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.91874"
                        y3="1.92463"
                        z3="0.03404"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.68069"
                        y3="-1.46197"
                        z3="-0.33104"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.80706"
                        y3="-0.88562"
                        z3="0.10399"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.71163"
                        y3="-0.97822"
                        z3="1.89382"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.53065"
                        y3="1.02894"
                        z3="1.36926"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.88033"
                        y3="1.53629"
                        z3="-1.30677"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.37895"
                        y3="0.4171"
                        z3="-2.21825"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.19527"
                        y3="-0.85462"
                        z3="-1.83099"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.27064"
                        y3="0.77134"
                        z3="1.25101"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.46838"
                        y3="2.63828"
                        z3="0.73658"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.54663"
                        y3="2.49592"
                        z3="-0.66291"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.43941"
                        y3="-1.1476"
                        z3="-1.06075"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.2677"
                        y3="-2.42057"
                        z3="-0.67662"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.19934"
                        y3="-1.65568"
                        z3="0.61696"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.18311"
                        y3="-1.83546"
                        z3="-0.28226"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C9H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H12O2/c1-9-3-5-2-6(9)7(9)8(5)11-4-10/h4-8H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,11,6,5,4,8,3,2,1/CRV:4.3,10.1/rA:23OO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s1s4s6;s5s6;s3;s1s2;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;/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-31903.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=000265805.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000265805</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 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="23">15.9949146 15.9949146 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="23">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="23">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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 9 9 10 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 11 11 4 5 7 10 5 8 12 9 13 7 8 9 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.4585 1.3667 1.2069 1.5472 1.5427 1.5441 1.4876 1.5429 1.5358 1.0753 1.5391 1.0762 1.5602 1.5697 1.5637 1.0883 1.0961 1.0999 1.1027 1.098 1.0983 1.0986 1.0995 1.0978 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 3 3 3 6 6 15 1 1 1 4 4 6 5 5 5 6 6 18 3 3 3 20 20 21 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">11 7 10 7 10 10 8 12 8 12 12 9 13 9 13 13 8 9 14 9 14 14 6 15 16 15 16 16 4 6 17 6 17 17 6 18 19 18 19 19 20 21 22 21 22 22 2 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">118.8065 106.4263 124.1016 106.6139 124.6763 120.1521 106.7233 124.5032 105.2758 125.1552 120.2137 106.686 124.6306 106.9536 123.692 119.9923 101.6405 101.9113 116.8853 99.7798 116.6411 117.1964 97.677 112.9696 112.1592 113.231 112.324 108.3028 107.5809 110.4594 109.2855 98.2028 115.6283 115.0907 97.567 113.0799 112.5529 113.2231 112.7465 107.6024 111.3242 111.0915 112.2301 107.4651 107.3243 107.1586 123.1504 107.0115 129.8379</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">11 11 11 8 8 23 7 7 10 10 7 7 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 7 7 7 8 8 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 13 13 13 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">8 8 8 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">4 6 17 2 23 1 8 12 8 12 9 13 9 13 6 15 16 6 15 16 6 15 16 20 21 22 20 21 22 20 21 22 9 13 9 13 1 6 17 1 6 17 1 6 17 6 18 19 6 18 19 6 18 19 3 15 16 3 15 16 3 15 16 1 4 17 1 4 17 1 4 17 5 18 19 5 18 19 5 18 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-151.6616 102.2002 -25.3932 0.0616 179.9338 179.841 1.7336 -145.8454 148.042 0.463 0.6351 147.9064 -146.9104 0.3609 -32.306 -151.6081 85.6468 30.4697 -88.8324 148.4225 179.7813 60.4792 -62.2659 158.8689 -81.4032 38.5456 84.4016 -155.8706 -35.9217 -59.1077 60.6201 -179.431 0.8843 -145.3523 147.0222 0.7855 -85.1375 29.4533 152.4328 -147.7016 -33.1108 89.8687 64.1133 178.7041 -58.3164 -31.3665 -150.6408 87.157 31.8111 -87.4632 150.3346 179.5413 60.267 -61.9352 51.5638 170.6664 -66.2617 -51.1863 67.9163 -169.0118 179.7154 -61.182 61.8899 61.5914 -50.7114 -174.0807 166.0303 53.7275 -69.6418 -66.7165 -179.0193 57.6114 51.6035 170.7684 -66.7709 -52.6144 66.5505 -170.9888 -179.4943 -60.3294 62.1313</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3966 LenP2D= 14345.</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= 134 RedAO= T EigKep= 2.06D-03 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 8 out of a maximum of 138</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="63">0.00224 0.00930 0.01041 0.01216 0.01373 0.01483 0.01631 0.01827 0.02144 0.03269 0.03669 0.03680 0.04473 0.05280 0.05395 0.05643 0.05656 0.05749 0.05851 0.05855 0.05886 0.05971 0.06486 0.06913 0.07087 0.07263 0.08571 0.09051 0.09761 0.11220 0.14525 0.15226 0.15944 0.16002 0.16051 0.16235 0.19180 0.19778 0.23202 0.24070 0.24692 0.25143 0.25805 0.26458 0.27102 0.28061 0.30664 0.33469 0.33692 0.33756 0.33840 0.33899 0.33917 0.33963 0.34076 0.34157 0.34949 0.35092 0.36130 0.36527 0.37188 0.50877 0.96859</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.51808543D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00077748 0.00000053</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000109 0.00000099</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="155">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="155">2.83530 2.61520 2.35799 2.93072 2.92544 2.91714 2.85834 2.93703 2.87594 2.06020 2.91157 2.06269 2.94457 2.95166 2.95283 2.07481 2.08942 2.08636 2.08640 2.08872 2.08814 2.09130 2.09075 2.08963 2.09233 2.03509 1.84596 2.15005 1.84349 2.16128 2.13146 1.87205 2.14400 1.83499 2.14402 2.13743 1.87507 2.12842 1.86106 2.11821 2.14531 1.77775 1.78044 2.05238 1.74446 2.01997 2.04147 1.71084 1.96393 1.95827 1.95458 1.96473 1.90647 1.91064 1.96928 1.88449 1.71803 2.01343 1.96607 1.69413 1.97565 1.97136 1.96614 1.95623 1.89597 1.93962 1.93879 1.94743 1.88119 1.87646 1.87728 2.20214 1.89102 2.19000 -2.87331 1.51579 -0.66860 -0.01463 3.11994 3.13341 0.02551 -2.59970 2.60269 -0.02251 0.00007 2.62027 -2.59079 0.02941 -0.55328 -2.61090 1.51383 0.54265 -1.51497 2.60976 -3.13795 1.08762 -1.07084 2.74951 -1.43930 0.65534 1.45880 -2.73001 -0.63537 -1.04543 1.04894 -3.13960 0.00986 -2.56991 2.57155 -0.00823 -1.54547 0.51292 2.60858 -2.63662 -0.57823 1.51742 1.08212 3.14051 -1.04702 -0.53975 -2.60588 1.51343 0.56052 -1.50560 2.61371 3.12945 1.06333 -1.10055 0.89073 2.95553 -1.17143 -0.90719 1.15760 -2.96935 3.11804 -1.10035 1.05588 1.13597 -0.87718 -3.00783 2.96227 0.94912 -1.18153 -1.11202 -3.12517 1.02737 0.89773 2.97124 -1.16727 -0.92638 1.14712 -2.99138 -3.12070 -1.04719 1.09749</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="155">-0.00017 0.00030 0.00045 -0.00005 0.00001 0.00005 0.00009 -0.00008 0.00005 0.00006 0.00009 0.00005 -0.00005 -0.00007 0.00000 0.00004 0.00002 0.00004 0.00004 0.00001 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00016 -0.00002 0.00006 0.00001 0.00003 -0.00004 -0.00002 0.00005 0.00002 0.00002 -0.00006 -0.00003 0.00007 -0.00002 0.00006 -0.00005 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00004 0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00005 -0.00001 0.00003 0.00002 0.00003 -0.00006 0.00006 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00004 0.00002 0.00004 -0.00001 0.00005 0.00000 -0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00002 0.00004 -0.00002 -0.00005 0.00001 -0.00005 -0.00004 0.00002 -0.00004 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="155">-0.00097 0.00080 -0.00008 -0.00022 -0.00010 0.00004 0.00013 -0.00075 0.00053 0.00020 0.00031 0.00016 -0.00006 -0.00005 -0.00017 0.00012 0.00008 0.00011 0.00015 0.00009 0.00014 0.00015 0.00011 0.00011 0.00025 0.00035 -0.00015 0.00057 0.00033 0.00045 -0.00067 0.00014 0.00063 0.00011 0.00120 -0.00131 -0.00044 0.00106 0.00008 0.00124 -0.00121 -0.00001 -0.00006 0.00004 0.00010 0.00000 -0.00006 0.00002 -0.00003 -0.00003 -0.00005 0.00004 0.00004 0.00015 0.00054 0.00058 -0.00022 -0.00077 -0.00034 0.00013 -0.00020 -0.00006 0.00014 0.00000 0.00000 -0.00003 -0.00013 0.00025 -0.00004 -0.00003 -0.00002 0.00030 -0.00051 0.00022 0.00412 0.00402 0.00366 0.00036 0.00030 -0.00008 0.00033 0.00176 -0.00034 0.00108 0.00074 -0.00077 0.00079 -0.00072 -0.00035 -0.00030 -0.00031 -0.00057 -0.00051 -0.00052 -0.00019 -0.00013 -0.00014 0.00058 0.00043 0.00048 0.00037 0.00022 0.00027 0.00005 -0.00010 -0.00005 0.00067 0.00098 0.00013 0.00044 -0.00074 -0.00018 -0.00107 -0.00094 -0.00039 -0.00127 -0.00146 -0.00091 -0.00179 -0.00061 -0.00078 -0.00057 -0.00059 -0.00076 -0.00055 0.00008 -0.00008 0.00013 0.00037 0.00032 0.00038 0.00028 0.00023 0.00029 0.00038 0.00034 0.00039 0.00026 0.00001 0.00118 0.00022 -0.00003 0.00114 0.00022 -0.00003 0.00114 0.00031 0.00021 0.00032 0.00031 0.00020 0.00031 0.00027 0.00017 0.00027</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="155">-0.00001 0.00014 0.00042 -0.00004 0.00017 0.00017 0.00018 -0.00006 -0.00006 0.00001 0.00015 -0.00001 -0.00012 -0.00016 0.00010 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00007 -0.00007 -0.00006 -0.00005 -0.00014 -0.00061 -0.00010 0.00002 -0.00004 0.00004 0.00007 -0.00009 -0.00002 0.00001 -0.00005 0.00006 0.00007 -0.00015 -0.00002 -0.00012 0.00015 -0.00019 0.00019 -0.00007 -0.00001 0.00001 0.00007 0.00006 -0.00017 0.00009 -0.00023 0.00015 0.00009 0.00009 0.00046 -0.00004 0.00011 -0.00016 -0.00043 -0.00005 -0.00016 -0.00005 -0.00003 0.00005 0.00021 -0.00017 -0.00015 -0.00018 0.00018 0.00015 0.00021 -0.00043 0.00052 -0.00010 -0.00334 -0.00377 -0.00350 -0.00007 -0.00011 -0.00005 -0.00009 -0.00002 -0.00011 -0.00003 0.00004 0.00022 -0.00009 0.00009 -0.00006 0.00024 0.00018 -0.00013 0.00017 0.00010 -0.00002 0.00027 0.00021 -0.00020 -0.00018 -0.00014 -0.00016 -0.00015 -0.00011 -0.00027 -0.00025 -0.00021 -0.00019 -0.00025 -0.00012 -0.00019 -0.00039 0.00021 -0.00030 -0.00047 0.00013 -0.00038 -0.00050 0.00010 -0.00041 0.00013 0.00025 0.00014 0.00010 0.00021 0.00010 0.00005 0.00017 0.00006 0.00012 -0.00013 -0.00007 0.00013 -0.00012 -0.00006 -0.00007 -0.00032 -0.00026 0.00012 -0.00022 0.00009 0.00027 -0.00007 0.00024 0.00035 0.00002 0.00032 -0.00015 -0.00037 -0.00008 0.00001 -0.00021 0.00008 -0.00003 -0.00025 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="155">-0.00098 0.00095 0.00034 -0.00027 0.00008 0.00021 0.00031 -0.00080 0.00047 0.00021 0.00046 0.00015 -0.00018 -0.00020 -0.00007 0.00013 0.00009 0.00012 0.00016 0.00006 0.00006 0.00008 0.00005 0.00006 0.00011 -0.00026 -0.00026 0.00059 0.00029 0.00048 -0.00060 0.00004 0.00061 0.00013 0.00115 -0.00125 -0.00037 0.00091 0.00006 0.00112 -0.00107 -0.00020 0.00013 -0.00003 0.00009 0.00000 0.00001 0.00008 -0.00020 0.00006 -0.00028 0.00019 0.00014 0.00024 0.00100 0.00054 -0.00010 -0.00093 -0.00077 0.00008 -0.00036 -0.00012 0.00011 0.00004 0.00021 -0.00020 -0.00027 0.00006 0.00014 0.00011 0.00018 -0.00013 0.00001 0.00012 0.00079 0.00026 0.00015 0.00030 0.00018 -0.00013 0.00024 0.00174 -0.00045 0.00106 0.00078 -0.00055 0.00071 -0.00063 -0.00041 -0.00005 -0.00013 -0.00070 -0.00034 -0.00042 -0.00021 0.00015 0.00007 0.00038 0.00024 0.00033 0.00021 0.00007 0.00016 -0.00022 -0.00035 -0.00027 0.00048 0.00072 0.00001 0.00026 -0.00113 0.00003 -0.00137 -0.00142 -0.00026 -0.00165 -0.00196 -0.00080 -0.00219 -0.00048 -0.00053 -0.00043 -0.00050 -0.00054 -0.00045 0.00014 0.00009 0.00019 0.00049 0.00019 0.00031 0.00041 0.00011 0.00023 0.00031 0.00002 0.00013 0.00038 -0.00021 0.00127 0.00049 -0.00010 0.00138 0.00057 -0.00001 0.00146 0.00017 -0.00015 0.00024 0.00032 0.00000 0.00039 0.00024 -0.00008 0.00031</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="155">2.83432 2.61614 2.35833 2.93046 2.92551 2.91735 2.85865 2.93622 2.87642 2.06041 2.91204 2.06284 2.94439 2.95146 2.95276 2.07493 2.08951 2.08649 2.08656 2.08878 2.08820 2.09138 2.09081 2.08970 2.09244 2.03483 1.84570 2.15064 1.84378 2.16176 2.13086 1.87209 2.14461 1.83512 2.14517 2.13618 1.87470 2.12932 1.86111 2.11934 2.14425 1.77756 1.78057 2.05235 1.74455 2.01997 2.04148 1.71091 1.96374 1.95833 1.95430 1.96492 1.90661 1.91088 1.97029 1.88503 1.71793 2.01250 1.96530 1.69421 1.97529 1.97125 1.96625 1.95627 1.89618 1.93942 1.93852 1.94749 1.88133 1.87657 1.87746 2.20201 1.89103 2.19012 -2.87252 1.51605 -0.66845 -0.01434 3.12012 3.13328 0.02574 -2.59795 2.60224 -0.02145 0.00085 2.61971 -2.59008 0.02878 -0.55369 -2.61095 1.51370 0.54195 -1.51531 2.60934 -3.13816 1.08776 -1.07077 2.74990 -1.43906 0.65567 1.45901 -2.72994 -0.63521 -1.04564 1.04859 -3.13987 0.01034 -2.56919 2.57156 -0.00797 -1.54660 0.51295 2.60721 -2.63804 -0.57849 1.51577 1.08016 3.13971 -1.04921 -0.54024 -2.60640 1.51300 0.56003 -1.50614 2.61326 3.12959 1.06342 -1.10036 0.89122 2.95572 -1.17112 -0.90678 1.15772 -2.96913 3.11835 -1.10033 1.05601 1.13635 -0.87739 -3.00656 2.96276 0.94902 -1.18015 -1.11145 -3.12518 1.02883 0.89790 2.97108 -1.16702 -0.92606 1.14712 -2.99099 -3.12046 -1.04727 1.09780</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">0.000452 0.000056 0.003224 0.000778</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">-1.084981e-06</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="25">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="25">1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 6 7 7 8 9 9 10 10 10 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="25">8 11 11 4 5 7 10 5 8 12 9 13 7 8 9 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="25">1.5004 1.3839 1.2478 1.5509 1.5481 1.5437 1.5126 1.5542 1.5219 1.0902 1.5407 1.0915 1.5582 1.562 1.5626 1.0979 1.1057 1.1041 1.1041 1.1053 1.105 1.1067 1.1064 1.1058 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="25">-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0005|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">8 4 4 5 5 7 3 3 5 5 8 3 3 4 4 9 7 7 7 8 8 9 3 3 3 6 6 15 1 1 1 4 4 6 5 5 5 6 6 18 3 3 3 20 20 21 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">11 7 10 7 10 10 8 12 8 12 12 9 13 9 13 13 8 9 14 9 14 14 6 15 16 15 16 16 4 6 17 6 17 17 6 18 19 18 19 19 20 21 22 21 22 22 2 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.6021 105.7659 123.1888 105.6242 123.832 122.1235 107.2607 122.8421 105.1374 122.8431 122.4657 107.4336 121.9494 106.6308 121.3648 122.9174 101.8578 102.0116 117.5927 99.9499 115.7356 116.9678 98.0239 112.5252 112.2006 111.989 112.5708 109.2326 109.4713 112.8316 107.9734 98.436 115.361 112.6476 97.0666 113.1964 112.9507 112.6512 112.0836 108.6313 111.1321 111.0846 111.5793 107.7844 107.5131 107.56 126.1736 108.3475 125.4776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">11 11 11 8 8 23 7 7 10 10 7 7 10 10 4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 7 7 7 8 8 12 12 3 3 3 5 5 5 12 12 12 3 3 3 4 4 4 13 13 13 8 8 8 9 9 9 14 14 14 7 7 7 9 9 9 14 14 14 7 7 7 8 8 8 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">1 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">8 8 8 11 11 11 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">4 6 17 2 23 1 8 12 8 12 9 13 9 13 6 15 16 6 15 16 6 15 16 20 21 22 20 21 22 20 21 22 9 13 9 13 1 6 17 1 6 17 1 6 17 6 18 19 6 18 19 6 18 19 3 15 16 3 15 16 3 15 16 1 4 17 1 4 17 1 4 17 5 18 19 5 18 19 5 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">-164.6286 86.8486 -38.3078 -0.8385 178.7592 179.5311 1.4614 -148.9517 149.1234 -1.2898 0.0043 150.1302 -148.4411 1.6848 -31.7004 -149.5935 86.7361 31.0916 -86.8015 149.5281 -179.7911 62.3158 -61.3546 157.5356 -82.466 37.5483 83.5833 -156.4183 -36.404 -59.8985 60.0999 -179.8858 0.5651 -147.2453 147.3389 -0.4714 -88.5487 29.3883 149.4604 -151.0672 -33.1302 86.9419 62.0011 179.938 -59.9898 -30.9255 -149.3058 86.7133 32.1156 -86.2647 149.7544 179.3044 60.9241 -63.0568 51.0353 169.3393 -67.118 -51.9782 66.3258 -170.1315 178.6508 -63.0452 60.4975 65.0864 -50.2586 -172.3359 169.7254 54.3804 -67.697 -63.7139 -179.059 58.8637 51.4362 170.2394 -66.8794 -53.0778 65.7254 -171.3934 -178.8028 -59.9995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.442563"
                                 y3="-0.948019"
                                 z3="0.059529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.410815"
                                 y3="0.076792"
                                 z3="0.511308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.610692"
                                 y3="-0.438475"
                                 z3="-0.188237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.676556"
                                 y3="-0.325674"
                                 z3="1.039932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.693027"
                                 y3="0.794408"
                                 z3="0.735467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.135297"
                                 y3="1.029714"
                                 z3="-0.696274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.772649"
                                 y3="-0.016222"
                                 z3="-1.414491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.671083"
                                 y3="0.199523"
                                 z3="0.52341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.918735"
                                 y3="1.92463"
                                 z3="0.034041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.680691"
                                 y3="-1.461967"
                                 z3="-0.331043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.807064"
                                 y3="-0.885621"
                                 z3="0.103985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.711626"
                                 y3="-0.97822"
                                 z3="1.893819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.530645"
                                 y3="1.028938"
                                 z3="1.369261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.880325"
                                 y3="1.536294"
                                 z3="-1.306773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.378946"
                                 y3="0.417103"
                                 z3="-2.218246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.195273"
                                 y3="-0.854618"
                                 z3="-1.830994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.270641"
                                 y3="0.771338"
                                 z3="1.251007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.46838"
                                 y3="2.638276"
                                 z3="0.736575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.546627"
                                 y3="2.495915"
                                 z3="-0.662908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.439411"
                                 y3="-1.147602"
                                 z3="-1.060749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.2677"
                                 y3="-2.420571"
                                 z3="-0.676616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.199342"
                                 y3="-1.655682"
                                 z3="0.61696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.183111"
                                 y3="-1.835461"
                                 z3="-0.282262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c1-9-3-5-2-6(9)7(9)8(5)11-4-10/h4-8H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,11,6,5,4,8,3,2,1/CRV:4.3,10.1/rA:23OO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s1s4s6;s5s6;s3;s1s2;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.264588 0.000000 3.105381 5.096116 0.000000 2.416437 4.141017 1.547169 0.000000 3.650324 5.158917 1.542728 1.542886 0.000000 2.488295 3.618747 2.337126 2.347465 2.334099 0.000000 2.819245 4.606379 1.544122 2.475719 2.475184 1.560187 0.000000 1.458499 2.742506 2.473859 1.535825 2.447013 1.569686 2.426184 0.000000 3.718668 4.731521 2.472342 2.476759 1.539132 1.563719 2.426210 2.396455 0.000000 4.173477 6.339068 1.487557 2.680912 2.684055 3.777785 2.627672 3.837320 3.834946 0.000000 1.366650 1.206924 4.449933 3.650362 4.844800 3.383380 3.984466 2.432256 4.667331 5.535059 0.000000 2.829499 4.474249 2.331223 1.075253 2.333910 3.384916 3.445879 2.275299 3.453724 3.010189 3.948830 0.000000 4.627109 6.078126 2.329252 2.319715 1.076245 3.372489 3.454299 3.413862 2.276693 3.019628 5.810129 2.759108 0.000000 2.890450 3.440777 3.369867 3.376067 3.367979 1.088301 2.270293 2.276029 2.277104 4.756307 3.401211 4.370455 4.365007 0.000000 3.874626 5.523413 2.215097 3.414790 2.994232 2.232627 1.096079 3.430253 2.749041 2.964284 4.961101 4.393327 3.817193 2.680984 0.000000 2.503060 4.399747 2.207994 2.958654 3.398423 2.224314 1.099884 2.721214 3.424321 2.965810 3.571993 3.762463 4.386727 2.673608 1.779978 0.000000 2.098896 2.368521 3.440516 2.244897 3.008262 2.268847 3.449661 1.102651 2.757618 4.806616 2.534121 2.720945 3.811839 2.698100 4.379670 3.780392 0.000000 4.119661 4.654041 3.409773 2.986698 2.213506 2.237175 3.430164 2.700247 1.098027 4.779762 4.852479 3.804921 2.691319 2.684891 3.807060 4.343651 2.602747 0.000000 4.617126 5.639785 2.973224 3.408526 2.207263 2.231530 2.733999 3.405731 1.098341 4.130504 5.565747 4.393597 2.692587 2.688035 2.601663 3.796927 3.817622 1.772410 0.000000 5.012836 7.134150 2.146707 3.566762 3.169803 4.201438 2.918351 4.606568 4.122012 1.098614 6.359535 4.024795 3.386463 5.091556 2.834364 3.347170 5.586693 5.137146 4.125061 0.000000 4.059110 6.316132 2.144500 3.141157 3.558134 4.204670 2.925839 4.115993 4.604944 1.099502 5.358977 3.332998 4.019187 5.095482 3.349463 2.842490 5.140415 5.552170 4.969101 1.772263 0.000000 4.728509 6.834238 2.157254 2.883102 2.878536 4.478365 3.564192 4.293102 4.284810 1.097832 6.077257 2.877161 2.867106 5.525680 3.955840 3.957097 5.125738 5.090239 4.648149 1.769318 1.768149 0.000000 1.983402 2.082862 4.994092 4.350251 5.632824 4.203547 4.498845 3.331749 5.573461 5.875887 1.092151 4.543035 6.601463 4.209653 5.443753 3.843709 3.578248 5.863935 6.424650 6.703506 5.496291 6.447994 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                        <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">7   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="134">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13235 0.85932 0.94983 0.87770 1.04825 1.17098 1.22615 0.15489 0.36582 0.44819 1.13248 0.85923 0.97616 0.83514 1.25577 1.12307 1.02558 0.38550 0.26394 0.35111 1.17426 0.81417 0.73108 0.40713 0.89503 0.89020 0.82385 -0.02772 -0.02977 -0.05072 1.17422 0.81417 0.72935 0.57108 0.82221 0.91412 0.91898 0.02220 0.18290 0.19771 1.17425 0.81424 0.72934 0.55589 0.91049 0.82261 0.90927 0.19659 0.03436 0.14884 1.17436 0.81410 0.72517 0.60774 0.88295 0.86479 0.85891 0.12804 0.07306 0.11210 1.17429 0.81417 0.72411 0.65321 0.87919 0.89587 0.88961 0.16861 0.20038 0.13183 1.17447 0.81402 0.74745 0.57618 0.86150 0.78071 0.90109 0.04547 0.03821 0.13311 1.17430 0.81421 0.72515 0.63525 0.87161 0.89252 0.89703 0.13862 0.11308 0.18702 1.17417 0.81431 0.72405 0.72165 0.90602 0.90891 0.92939 0.20119 0.20525 0.23138 1.17457 0.81410 0.81781 0.33738 0.81321 0.92894 0.76210 0.10778 0.12081 0.14091 0.52022 0.20704 0.52122 0.21117 0.52070 0.21237 0.51681 0.26321 0.51306 0.25188 0.51232 0.20955 0.51640 0.26516 0.51621 0.26691 0.51305 0.26919 0.51225 0.26411 0.51315 0.27133 0.51390 0.27958</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2944 -0.4896 -0.5559</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4110</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.0320 -62.9374 -63.3132</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.7909 -3.3190 -0.5480</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9378 3.1568 2.7810 -4.7909 -3.3190 -0.5480</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.6532 1.6081 -1.2873 11.2779 -19.1875 -11.7422 2.9490 -0.3794 -1.0285 0.7326</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1595.8512 -486.0257 -293.9458 -56.7559 -100.8474 0.4675 -3.0649 -46.8092 -12.7412 -295.0221 -280.2551 -126.1946 -4.1489 -18.3657 4.7021</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="1.489506"
                                 y3="-1.036694"
                                 z3="0.177357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.425164"
                                 y3="0.29127"
                                 z3="0.196556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.633776"
                                 y3="-0.446023"
                                 z3="-0.204462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.718105"
                                 y3="-0.354721"
                                 z3="1.043902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.704828"
                                 y3="0.79939"
                                 z3="0.712288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.167494"
                                 y3="0.980477"
                                 z3="-0.654998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.752727"
                                 y3="-0.030944"
                                 z3="-1.402134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.642238"
                                 y3="0.137283"
                                 z3="0.57111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.873807"
                                 y3="1.911927"
                                 z3="0.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.75077"
                                 y3="-1.456893"
                                 z3="-0.339835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.846506"
                                 y3="-0.802967"
                                 z3="0.03912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.836549"
                                 y3="-1.002594"
                                 z3="1.912686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.572229"
                                 y3="1.003958"
                                 z3="1.342528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.962183"
                                 y3="1.468789"
                                 z3="-1.234219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.334107"
                                 y3="0.455014"
                                 z3="-2.20734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.191587"
                                 y3="-0.883749"
                                 z3="-1.822588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.2097"
                                 y3="0.736149"
                                 z3="1.30482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.407104"
                                 y3="2.602045"
                                 z3="0.771172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.455114"
                                 y3="2.506012"
                                 z3="-0.683319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.508688"
                                 y3="-1.11838"
                                 z3="-1.071736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.36317"
                                 y3="-2.434838"
                                 z3="-0.682564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.268616"
                                 y3="-1.622178"
                                 z3="0.623118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.338985"
                                 y3="-1.757532"
                                 z3="-0.229561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c1-9-3-5-2-6(9)7(9)8(5)11-4-10/h4-8H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,11,6,5,4,8,3,2,1/CRV:4.3,10.1/rA:23OO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s1s4s6;s5s6;s3;s1s2;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.347472 0.000000 3.201495 5.128088 0.000000 2.467699 4.278081 1.550871 0.000000 3.723054 5.180829 1.548075 1.554208 0.000000 2.551374 3.436941 2.341466 2.335230 2.325480 0.000000 2.921290 4.484909 1.543683 2.467615 2.463074 1.558202 0.000000 1.500376 2.812237 2.474267 1.521884 2.442752 1.561954 2.422379 0.000000 3.781162 4.596815 2.489902 2.481963 1.540738 1.562569 2.425494 2.392646 0.000000 4.292319 6.440959 1.512567 2.694669 2.700329 3.815281 2.674694 3.857943 3.875549 0.000000 1.383902 1.247792 4.501074 3.730544 4.871894 3.292351 3.953190 2.454767 4.605584 5.648073 0.000000 2.902252 4.772985 2.329733 1.090209 2.332812 3.396127 3.455310 2.299121 3.461910 2.990733 4.137027 0.000000 4.692503 6.147349 2.318689 2.317965 1.091528 3.390685 3.451779 3.417456 2.322314 2.986304 5.858885 2.713654 0.000000 2.923707 3.082197 3.386135 3.367252 3.368966 1.097941 2.284362 2.265940 2.281035 4.810983 3.214489 4.387047 4.398609 0.000000 3.985570 5.334434 2.216572 3.406715 2.963151 2.222765 1.105674 3.424424 2.721508 3.024880 4.909850 4.398500 3.799454 2.692146 0.000000 2.617106 4.305636 2.211299 2.962069 3.398302 2.228799 1.104055 2.732684 3.430505 3.012718 3.564055 3.792410 4.387352 2.685479 1.801576 0.000000 2.119537 2.516833 3.429405 2.230360 2.974822 2.233109 3.430328 1.104076 2.703906 4.816601 2.578761 2.753155 3.791586 2.654194 4.345718 3.790561 0.000000 4.146104 4.511779 3.427434 2.985560 2.221963 2.234638 3.431522 2.686298 1.105302 4.816855 4.766129 3.805378 2.751017 2.679703 3.786900 4.350265 2.525947 0.000000 4.686398 5.431057 2.995953 3.422027 2.218701 2.227312 2.728770 3.403433 1.104994 4.183458 5.474961 4.408195 2.758290 2.687499 2.558100 3.792745 3.766477 1.795297 0.000000 5.152558 7.188462 2.172447 3.584195 3.180330 4.253609 2.981108 4.637437 4.167974 1.106666 6.459255 4.007557 3.348126 5.168030 2.914442 3.409104 5.599150 5.182441 4.183808 0.000000 4.187766 6.458276 2.171631 3.164461 3.583192 4.250812 2.981613 4.149697 4.652056 1.106378 5.506773 3.334249 3.996251 5.157577 3.425662 2.901948 5.173998 5.595510 5.023601 1.787940 0.000000 4.814689 6.974950 2.177368 2.878996 2.883987 4.496026 3.600469 4.288728 4.308069 1.105786 6.197329 2.821670 2.810534 5.559086 4.008560 3.999358 5.107029 5.104335 4.694414 1.784370 1.784672 0.000000 2.026267 2.094419 5.142862 4.477674 5.732799 4.211418 4.593271 3.391731 5.593551 6.098168 1.107213 4.753340 6.711165 4.131304 5.535771 3.970663 3.620307 5.834429 6.431725 6.928809 5.760080 6.663766 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2515454 0.7976758 0.7108238</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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3963 LenP2D= 14303.</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= 134 RedAO= T EigKep= 2.03D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">-499.679630789531</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.757026821064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077396031533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.818570085167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061543264103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.361703589649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.456866495517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.866657320730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.504953731081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.907755120324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041097799593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914351004408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006595884084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914528552157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000177547749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914536630120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008077963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914585677578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049047457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914585823642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914585798383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914585885055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914585897925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914585898132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914585898144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.914585898158</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">-499.914585898</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">4.979453306276e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.443632198996e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.070921955427e+02</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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   939524096 MDV=   898539490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539490 LenY=   898521093</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=   9045 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">-9.02690186e-01 -1.92604830e-01 -2.18703789e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 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">-0.008684303 -0.021486999 -0.006842287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044626705 0.045834427 0.019544888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006490075 0.004304545 -0.001767771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007963541 0.011067245 -0.008874246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006702916 0.004780116 -0.007080629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007352609 -0.000508359 0.007529849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003997149 0.000661806 0.007688262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014086012 0.003277757 -0.001940699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002311725 -0.002051578 -0.000805988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006827825 -0.007971476 0.001205333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029419066 -0.030914271 -0.013858302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003269107 -0.006500140 0.008402973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009505801 -0.001949708 0.006443229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005677256 0.003295412 -0.002619244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003725590 0.004721698 -0.002980430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001485614 -0.002374745 0.000058899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001269485 0.002771902 -0.000627260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003468644 0.002315257 0.003513252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002521169 0.001160176 -0.004073567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003731012 0.001693368 -0.003448549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001646791 -0.004202105 -0.001661169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002643560 -0.000781512 0.004621768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008665124 -0.007142814 -0.002428310</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.045834427</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011214442</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921576259603</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921716103087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139843485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921716872521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000769433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921739667601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022795081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921734305846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005361755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921740217164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005911318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921740379267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921740406710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921740407768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921740407814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921740407813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-499.921740408</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.975221398129e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.433920205316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.024820958115e+02</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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   939524096 MDV=   898539490</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539490 LenY=   898521093</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="134">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.809507 -18.767126 -10.025290 -9.961729 -9.915283 -9.911380 -9.908711 -9.906552 -9.902298 -9.895074 -9.889540 -1.008874 -0.935786 -0.843000 -0.701656 -0.665914 -0.657999 -0.617003 -0.563211 -0.511216 -0.488599 -0.482892 -0.466114 -0.450372 -0.423735 -0.403318 -0.384736 -0.379837 -0.369875 -0.356592 -0.352159 -0.336285 -0.322655 -0.315393 -0.310539 -0.294360 -0.284206 -0.257551 -0.242955 -0.229364 -0.227110 -0.053541 0.047138 0.077565 0.094554 0.098002 0.108652 0.110208 0.115938 0.121404 0.126043 0.130047 0.142528 0.157783 0.162571 0.170956 0.172364 0.178888 0.190022 0.197078 0.200974 0.208443 0.224328 0.228434 0.237935 0.240341 0.261045 0.266385 0.271024 0.276041 0.316859 0.322962 0.339053 0.357850 0.362662 0.377307 0.383318 0.395908 0.412315 0.426161 0.440914 0.448405 0.463843 0.475793 0.482132 0.493000 0.505008 0.516419 0.534786 0.561949 0.587939 0.607141 0.631933 0.644761 0.707211 0.738267 0.743280 0.820138 0.841022 0.863591 0.878212 0.908930 0.911378 0.951914 0.996139 1.016488 1.029190 1.049059 1.090193 1.093873 1.102532 1.136938 1.170613 1.199634 1.217234 1.221606 1.258703 1.263268 1.336194 1.383752 1.395429 1.592315 1.773740 22.372595 22.435465 22.551264 22.581422 22.592140 22.650160 22.657464 22.667653 22.676954 41.479681 41.520658</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.115511 29.117682 15.957274 15.959113 15.958094 15.957777 15.957386 15.955754 15.957550 15.956936 15.956666 2.511020 2.808243 1.363986 1.494355 1.537953 1.502148 1.413803 1.719598 1.328858 1.423363 1.132379 1.447330 1.404407 1.107780 2.189569 1.279258 1.481486 1.354390 1.096726 1.132610 1.444011 1.252997 1.469887 1.510590 1.637075 1.565396 2.090945 1.765739 1.593881 1.851545 2.258243 2.140894 1.158480 1.286963 1.409402 1.408792 1.034316 1.240817 1.186556 1.172792 1.548907 1.274105 1.371073 1.373034 1.118062 1.300603 1.257487 1.506166 1.330796 1.298428 1.130930 1.896203 1.327827 1.546132 1.768176 1.352296 1.381381 1.362944 1.396577 1.252031 1.576202 1.609260 2.034820 1.666417 1.684429 2.290048 1.936147 2.059908 2.245333 2.494152 1.796827 2.667255 1.966859 2.817399 2.248365 2.349462 2.492990 2.165540 1.897510 1.643454 2.739015 1.812770 1.910316 2.354337 2.194845 2.060933 2.725779 2.662243 2.812055 2.928891 2.993038 3.001335 2.924926 3.103013 3.032936 2.836246 3.010668 2.966737 2.655091 2.737827 2.913558 2.731966 2.770290 2.594782 2.789976 2.863569 2.648609 2.944876 2.974415 2.921979 4.918049 5.104337 57.397734 57.424142 57.417592 57.412195 57.419896 57.388399 57.380261 57.376008 57.368529 105.848189 105.847657</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.975221398129D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT845.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 18:28:05 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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O 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="23">-0.233489 -0.207973 0.372511 -0.346953 -0.295873 -0.241202 -0.531267 -0.072215 -0.448798 -0.816310 -0.017621 0.272736 0.267609 0.266936 0.219985 0.235060 0.278124 0.218441 0.216873 0.217755 0.223642 0.215512 0.206518</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="36">-9.91138 -9.90871 -9.90655 -9.90230 -9.89507 -9.88954 -1.00887 -0.93579 -0.84300 -0.70166 -0.66591 -0.65800 -0.61700 -0.56321 -0.51122 -0.48860 -0.48289 -0.46611 -0.45037 -0.42373 -0.40332 -0.38474 -0.37984 -0.36987 -0.35659 -0.35216 -0.33629 -0.32265 -0.31539 -0.31054 -0.29436 -0.28421 -0.25755 -0.24295 -0.22936 -0.22711</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.05354 0.04714 0.07757 0.09455 0.09800 0.10865 0.11021 0.11594 0.12140 0.12604 0.13005 0.14253 0.15778 0.16257 0.17096 0.17236 0.17889 0.19002 0.19708 0.20097 0.20844 0.22433 0.22843 0.23793 0.24034 0.26104 0.26638 0.27102 0.27604 0.31686 0.32296 0.33905 0.35785 0.36266 0.37731 0.38332 0.39591 0.41232 0.42616 0.44091 0.44841 0.46384 0.47579 0.48213 0.49300 0.50501 0.51642 0.53479 0.56195 0.58794 0.60714 0.63193 0.64476 0.70721 0.73827 0.74328 0.82014 0.84102 0.86359 0.87821 0.90893 0.91138 0.95191 0.99614 1.01649 1.02919 1.04906 1.09019 1.09387 1.10253 1.13694 1.17061 1.19963 1.21723 1.22161 1.25870 1.26327 1.33619 1.38375 1.39543 1.59232 1.77374 22.37260 22.43546 22.55126 22.58142 22.59214 22.65016 22.65746 22.66765 22.67695 41.47968 41.52066</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="134">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="134">1.13244 0.85924 0.95538 0.89435 1.02345 1.16460 1.22128 0.16360 0.37702 0.45001 1.13256 0.85916 0.97852 0.85943 1.24286 1.11027 1.01521 0.39785 0.25806 0.38007 1.17429 0.81416 0.73031 0.42683 0.89030 0.88409 0.82154 -0.02836 -0.02656 -0.04944 1.17423 0.81418 0.72772 0.58351 0.82441 0.91105 0.91484 0.02743 0.17810 0.19455 1.17428 0.81424 0.72839 0.56838 0.90487 0.81687 0.90627 0.19353 0.03165 0.14362 1.17436 0.81409 0.72421 0.60973 0.88765 0.86231 0.85748 0.13857 0.06970 0.10160 1.17430 0.81418 0.72352 0.65467 0.87339 0.89687 0.88910 0.16200 0.20640 0.12607 1.17450 0.81400 0.74771 0.58055 0.85028 0.77473 0.90683 0.03515 0.04109 0.12438 1.17431 0.81422 0.72453 0.64183 0.86699 0.88985 0.89854 0.13384 0.10791 0.19624 1.17421 0.81433 0.72287 0.73093 0.89601 0.90291 0.92464 0.20080 0.20708 0.22795 1.17466 0.81413 0.81730 0.35509 0.80798 0.92631 0.72668 0.11459 0.10916 0.15697 0.51394 0.21822 0.51494 0.22403 0.51591 0.21192 0.51292 0.27318 0.51180 0.25597 0.51281 0.21776 0.51307 0.26936 0.51317 0.27106 0.50974 0.27378 0.50935 0.26797 0.51000 0.27690 0.50794 0.28735</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O 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="23">-0.241367 -0.233997 0.362830 -0.350013 -0.282088 -0.239711 -0.520507 -0.049223 -0.448256 -0.801736 -0.002870 0.267847 0.261030 0.272166 0.213901 0.232231 0.269432 0.217577 0.215777 0.216474 0.222688 0.213097 0.204718</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">-9.95155469e-01 -2.23646491e-01 -7.96122182e-02</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">-2.5294 -0.5685 -0.2024</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6004</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.8344 -63.9486 -63.0615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.4455 -1.6972 -0.1484</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5529 2.3329 3.2200 -5.4455 -1.6972 -0.1484</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.2136 2.3340 1.8689 8.6948 -24.6389 -3.1078 3.8709 -0.1237 -0.9272 1.8889</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1622.9548 -485.1927 -286.5500 -93.0698 -55.7654 -12.8266 -2.9013 -29.2738 -12.7117 -306.5886 -280.5227 -124.6134 -3.1113 -12.6805 0.4123</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">-499.9217404</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.825E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.244E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.1284639,1.7344498,2.3940141,-4.0486316,-1.2618543,-0.1102956</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01[X(C9H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9951555 -0.2236465 -0.0796122</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="1.48950649"
                        y3="-1.03669435"
                        z3="0.17735675">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000420449 0.000023479 0.000128412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000185143 0.000407659 0.000070682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000025069 0.000093348 0.000103639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000235726 0.000179246 -0.000130305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000069610 -0.000234534 0.000157034</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000086658 0.000035107 0.000101491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000142761 -0.000062605 0.000022744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000218188 -0.000276495 -0.000267344</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000026807 0.000108723 -0.000092320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000103251 -0.000105905 -0.000069838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000074401 -0.000326638 -0.000095924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000093897 -0.000068767 0.000041088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000028431 0.000091634 0.000018895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000031534 0.000012410 -0.000014958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000021368 0.000052311 0.000012499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022696 -0.000023094 -0.000023257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000044393 0.000083164 0.000032063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007107 -0.000026510 0.000049237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015950 -0.000002448 -0.000007734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002656 0.000031837 -0.000023632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000039569 0.000009417 -0.000016645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001948 0.000011149 0.000014333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000034364 -0.000012487 -0.000010161</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.42516386"
                        y3="0.29126988"
                        z3="0.19655628"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.63377581"
                        y3="-0.4460234"
                        z3="-0.20446189"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.71810492"
                        y3="-0.35472102"
                        z3="1.04390179"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70482826"
                        y3="0.79939048"
                        z3="0.71228831"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.16749442"
                        y3="0.98047715"
                        z3="-0.65499791"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.75272688"
                        y3="-0.03094355"
                        z3="-1.40213436"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.64223791"
                        y3="0.13728294"
                        z3="0.5711102"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.873807"
                        y3="1.91192651"
                        z3="0.04479976"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75076991"
                        y3="-1.45689337"
                        z3="-0.33983527"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.84650597"
                        y3="-0.80296693"
                        z3="0.03912038"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.83654903"
                        y3="-1.00259448"
                        z3="1.91268611"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.5722288"
                        y3="1.00395824"
                        z3="1.34252798"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.96218315"
                        y3="1.46878875"
                        z3="-1.23421857"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.33410678"
                        y3="0.45501434"
                        z3="-2.20734041"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.19158688"
                        y3="-0.88374933"
                        z3="-1.82258782"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2096998"
                        y3="0.73614863"
                        z3="1.30482023"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.40710446"
                        y3="2.60204519"
                        z3="0.77117219"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.45511449"
                        y3="2.5060119"
                        z3="-0.68331865"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.50868805"
                        y3="-1.11838"
                        z3="-1.0717362"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.36316981"
                        y3="-2.43483809"
                        z3="-0.68256447"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.26861641"
                        y3="-1.62217848"
                        z3="0.62311765"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.33898489"
                        y3="-1.75753201"
                        z3="-0.22956108"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O2/c1-9-3-5-2-6(9)7(9)8(5)11-4-10/h4-8H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,11,6,5,4,8,3,2,1/CRV:4.3,10.1/rA:23OO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s1s4s6;s5s6;s3;s1s2;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;/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-KIMIK2071</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000265805</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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12O2)]</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="1.48951"
                        y3="-1.03669"
                        z3="0.17736"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.42516"
                        y3="0.29127"
                        z3="0.19656"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.63378"
                        y3="-0.44602"
                        z3="-0.20446"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.71811"
                        y3="-0.35472"
                        z3="1.0439"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.70483"
                        y3="0.79939"
                        z3="0.71229"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.16749"
                        y3="0.98048"
                        z3="-0.6550"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.75273"
                        y3="-0.03094"
                        z3="-1.40213"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.64224"
                        y3="0.13728"
                        z3="0.57111"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.87381"
                        y3="1.91193"
                        z3="0.0448"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.75077"
                        y3="-1.45689"
                        z3="-0.33984"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.84651"
                        y3="-0.80297"
                        z3="0.03912"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.83655"
                        y3="-1.00259"
                        z3="1.91269"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-2.57223"
                        y3="1.00396"
                        z3="1.34253"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.96218"
                        y3="1.46879"
                        z3="-1.23422"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.33411"
                        y3="0.45501"
                        z3="-2.20734"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.19159"
                        y3="-0.88375"
                        z3="-1.82259"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2097"
                        y3="0.73615"
                        z3="1.30482"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.4071"
                        y3="2.60205"
                        z3="0.77117"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.45511"
                        y3="2.50601"
                        z3="-0.68332"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.50869"
                        y3="-1.11838"
                        z3="-1.07174"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.36317"
                        y3="-2.43484"
                        z3="-0.68256"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.26862"
                        y3="-1.62218"
                        z3="0.62312"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.33899"
                        y3="-1.75753"
                        z3="-0.22956"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C9H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H12O2/c1-9-3-5-2-6(9)7(9)8(5)11-4-10/h4-8H,2-3H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,11,6,5,4,8,3,2,1/CRV:4.3,10.1/rA:23OO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s1s4s6;s5s6;s3;s1s2;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;/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-16152.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=000265805-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=3GB</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">000265805</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 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="23">15.9949146 15.9949146 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="23">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="23">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">0.000460 0.000151 0.012845 0.004197</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.045132e-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">633.9942515878</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="1.489506"
                                 y3="-1.036694"
                                 z3="0.177357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.425164"
                                 y3="0.29127"
                                 z3="0.196556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.633776"
                                 y3="-0.446023"
                                 z3="-0.204462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.718105"
                                 y3="-0.354721"
                                 z3="1.043902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.704828"
                                 y3="0.79939"
                                 z3="0.712288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.167494"
                                 y3="0.980477"
                                 z3="-0.654998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.752727"
                                 y3="-0.030944"
                                 z3="-1.402134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.642238"
                                 y3="0.137283"
                                 z3="0.57111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.873807"
                                 y3="1.911927"
                                 z3="0.0448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.75077"
                                 y3="-1.456893"
                                 z3="-0.339835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.846506"
                                 y3="-0.802967"
                                 z3="0.03912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.836549"
                                 y3="-1.002594"
                                 z3="1.912686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.572229"
                                 y3="1.003958"
                                 z3="1.342528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.962183"
                                 y3="1.468789"
                                 z3="-1.234219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.334107"
                                 y3="0.455014"
                                 z3="-2.20734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.191587"
                                 y3="-0.883749"
                                 z3="-1.822588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.2097"
                                 y3="0.736149"
                                 z3="1.30482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.407104"
                                 y3="2.602045"
                                 z3="0.771172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.455114"
                                 y3="2.506012"
                                 z3="-0.683319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.508688"
                                 y3="-1.11838"
                                 z3="-1.071736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.36317"
                                 y3="-2.434838"
                                 z3="-0.682564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.268616"
                                 y3="-1.622178"
                                 z3="0.623118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.338985"
                                 y3="-1.757532"
                                 z3="-0.229561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c1-9-3-5-2-6(9)7(9)8(5)11-4-10/h4-8H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,11,6,5,4,8,3,2,1/CRV:4.3,10.1/rA:23OO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s1s4s6;s5s6;s3;s1s2;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 2.347473 0.000000 3.201495 5.128088 0.000000 2.467698 4.278081 1.550871 0.000000 3.723053 5.180828 1.548074 1.554208 0.000000 2.551374 3.436941 2.341465 2.335230 2.325479 0.000000 2.921290 4.484909 1.543683 2.467615 2.463074 1.558201 0.000000 1.500375 2.812238 2.474267 1.521885 2.442752 1.561954 2.422379 0.000000 3.781162 4.596815 2.489902 2.481963 1.540738 1.562570 2.425495 2.392646 0.000000 4.292318 6.440959 1.512567 2.694668 2.700328 3.815280 2.674694 3.857943 3.875549 0.000000 1.383903 1.247792 4.501074 3.730545 4.871893 3.292351 3.953190 2.454767 4.605585 5.648073 0.000000 2.902251 4.772985 2.329733 1.090208 2.332812 3.396126 3.455309 2.299121 3.461910 2.990732 4.137027 0.000000 4.692502 6.147349 2.318689 2.317965 1.091529 3.390685 3.451779 3.417457 2.322314 2.986304 5.858886 2.713654 0.000000 2.923707 3.082198 3.386135 3.367253 3.368966 1.097942 2.284362 2.265940 2.281035 4.810983 3.214489 4.387047 4.398609 0.000000 3.985569 5.334434 2.216572 3.406715 2.963150 2.222765 1.105674 3.424424 2.721508 3.024880 4.909850 4.398500 3.799454 2.692146 0.000000 2.617106 4.305636 2.211299 2.962070 3.398301 2.228799 1.104054 2.732684 3.430505 3.012718 3.564055 3.792410 4.387352 2.685479 1.801575 0.000000 2.119537 2.516833 3.429405 2.230360 2.974822 2.233109 3.430328 1.104076 2.703906 4.816601 2.578761 2.753155 3.791587 2.654194 4.345717 3.790561 0.000000 4.146103 4.511778 3.427434 2.985560 2.221963 2.234638 3.431522 2.686298 1.105301 4.816854 4.766129 3.805378 2.751017 2.679703 3.786900 4.350264 2.525946 0.000000 4.686397 5.431057 2.995953 3.422027 2.218701 2.227311 2.728770 3.403433 1.104994 4.183458 5.474961 4.408195 2.758291 2.687498 2.558100 3.792745 3.766477 1.795297 0.000000 5.152558 7.188462 2.172446 3.584195 3.180329 4.253609 2.981107 4.637437 4.167974 1.106666 6.459255 4.007556 3.348126 5.168030 2.914441 3.409104 5.599150 5.182441 4.183808 0.000000 4.187766 6.458276 2.171631 3.164461 3.583191 4.250811 2.981613 4.149697 4.652056 1.106378 5.506774 3.334249 3.996251 5.157577 3.425662 2.901948 5.173998 5.595510 5.023601 1.787940 0.000000 4.814688 6.974950 2.177368 2.878995 2.883986 4.496026 3.600468 4.288728 4.308069 1.105786 6.197328 2.821670 2.810533 5.559086 4.008559 3.999358 5.107028 5.104335 4.694414 1.784370 1.784672 0.000000 2.026268 2.094419 5.142863 4.477674 5.732799 4.211418 4.593271 3.391731 5.593552 6.098169 1.107212 4.753340 6.711165 4.131304 5.535771 3.970664 3.620307 5.834429 6.431725 6.928809 5.760080 6.663766 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12O2</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="-1.494141"
                                 y3="-1.009475"
                                 z3="-0.161277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.428074"
                                 y3="0.311504"
                                 z3="-0.001439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.644818"
                                 y3="-0.433016"
                                 z3="0.0921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.665469"
                                 y3="-0.270939"
                                 z3="-1.099457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.668193"
                                 y3="0.864539"
                                 z3="-0.751901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.130472"
                                 y3="0.959006"
                                 z3="0.719063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.827281"
                                 y3="-0.091986"
                                 z3="1.356335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.668406"
                                 y3="0.188227"
                                 z3="-0.528425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.873098"
                                 y3="1.933248"
                                 z3="0.022412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.767261"
                                 y3="-1.446763"
                                 z3="0.109321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.842097"
                                 y3="-0.788379"
                                 z3="0.060801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.738518"
                                 y3="-0.86605"
                                 z3="-2.009985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.501659"
                                 y3="1.108544"
                                 z3="-1.413135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.893923"
                                 y3="1.409899"
                                 z3="1.366607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.449789"
                                 y3="0.347341"
                                 z3="2.157578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.288701"
                                 y3="-0.969796"
                                 z3="1.754225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.273212"
                                 y3="0.82765"
                                 z3="-1.195008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.369304"
                                 y3="2.663632"
                                 z3="-0.636695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.491533"
                                 y3="2.485063"
                                 z3="0.7532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.562244"
                                 y3="-1.149767"
                                 z3="0.819606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.397934"
                                 y3="-2.444387"
                                 z3="0.413321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.234313"
                                 y3="-1.553376"
                                 z3="-0.887303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.320011"
                                 y3="-1.758609"
                                 z3="0.29781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c1-9-3-5-2-6(9)7(9)8(5)11-4-10/h4-8H,2-3H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,9,7,11,6,5,4,8,3,2,1/CRV:4.3,10.1/rA:23OO1CCCCCCCCC3HHHHHHHHHHHH/rB:;;s3;s3s4;;s3s6;s1s4s6;s5s6;s3;s1s2;s4;s5;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.2515458 0.7976758 0.7108238</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= 4095 NPrTT= 20770 LenC2= 3963 LenP2D= 14303.</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= 134 RedAO= T EigKep= 2.03D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23.</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">-499.690445142202</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.761168431628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070723289425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.793222563104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032054131476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.465370538389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.327852024714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.895898233167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.430527694778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.920576541330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024678308162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921764101218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001187559889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921798532147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034430929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921803004179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004472032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921668472952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000134531227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921668739236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000266284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921668724657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921668775799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921668776359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921668776466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.921668776500</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">-499.921668776515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-499.921668777</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">4.975223934081e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.433920558024e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.024822442516e+02</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=42214951.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74296 IEndB=       74296 NGot=   402653184 MDV=   361668354</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668354 LenY=   361649957</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=   9045 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652816 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=42147471.</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= 9045 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 1.15D+02 4.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 4.32D+01 2.02D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 1.64D-01 3.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 9.38D-05 9.36D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">38 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 6.70D-09 6.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 2.61D-13 4.65D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 317 with 72 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 93.23 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">110.077 -0.822 91.513 -1.106 -2.248 78.113</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">171.992 -9.484 162.340 -0.563 -4.887 131.204</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">PT764.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Mar  4 18:31:30 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-18.80951 -18.76713 -10.02529 -9.96173 -9.91527 -9.91138 -9.90871 -9.90654 -9.90230 -9.89507 -9.88953 -1.00887 -0.93579 -0.84299 -0.70165 -0.66591 -0.65800 -0.61700 -0.56321 -0.51121 -0.48860 -0.48288 -0.46611 -0.45037 -0.42373 -0.40332 -0.38474 -0.37984 -0.36987 -0.35659 -0.35216 -0.33629 -0.32265 -0.31539 -0.31054 -0.29436 -0.28421 -0.25755 -0.24295 -0.22936 -0.22711</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.05355 0.04714 0.07758 0.09455 0.09800 0.10865 0.11021 0.11595 0.12140 0.12606 0.13005 0.14254 0.15778 0.16257 0.17096 0.17236 0.17889 0.19002 0.19708 0.20096 0.20843 0.22433 0.22843 0.23793 0.24034 0.26103 0.26639 0.27102 0.27604 0.31685 0.32297 0.33905 0.35783 0.36265 0.37730 0.38331 0.39590 0.41231 0.42616 0.44091 0.44840 0.46385 0.47578 0.48213 0.49302 0.50500 0.51645 0.53479 0.56193 0.58794 0.60714 0.63193 0.64478 0.70720 0.73829 0.74329 0.82015 0.84102 0.86360 0.87822 0.90893 0.91138 0.95193 0.99615 1.01651 1.02919 1.04906 1.09020 1.09388 1.10253 1.13694 1.17062 1.19962 1.21723 1.22161 1.25872 1.26326 1.33622 1.38375 1.39544 1.59232 1.77374 22.37259 22.43547 22.55127 22.58143 22.59215 22.65016 22.65747 22.66766 22.67696 41.47968 41.52066</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O 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="23">-0.241357 -0.233982 0.363391 -0.350124 -0.282197 -0.239580 -0.520749 -0.049281 -0.448402 -0.801857 -0.002938 0.267855 0.261045 0.272171 0.213892 0.232242 0.269501 0.217613 0.215779 0.216473 0.222676 0.213080 0.204748</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.241357 -0.233982 0.363391 -0.082269 -0.021152 0.032591 -0.074615 0.220220 -0.015010 -0.149628 0.201810</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">9.98016882e-01 -2.25021849e-01 1.44404222e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.10076882e+02 -8.21665432e-01 9.15131081e+01 -1.10608018e+00 -2.24829412e+00 7.81130736e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-28.7135 -11.2339 -0.0008 -0.0008 -0.0003 16.6979 37.5306 99.6089 174.5551</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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="63">36.4858 99.5826 174.5512 190.2122 206.6704 283.2324 291.9267 366.3687 396.8276 455.7916 478.3470 567.0128 638.1972 686.0280 739.6944 797.6226 828.6811 848.9460 883.3646 891.9696 901.3069 909.3402 941.7574 949.8052 959.4579 985.2098 998.8395 1019.5117 1032.0353 1059.9431 1075.7107 1095.7638 1115.4753 1144.4632 1149.2950 1214.3113 1230.4521 1244.7751 1249.3663 1266.6588 1286.0978 1310.1442 1330.4173 1345.5648 1393.1239 1403.0112 1458.9849 1470.6856 1474.4959 1480.0853 1619.0728 2967.9640 3003.4285 3008.1649 3028.1931 3052.4291 3054.0623 3064.6855 3066.2734 3075.7874 3119.8632 3169.5509 3188.7133</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">7.5683 4.3469 1.7161 1.6409 2.9472 2.6487 2.7915 3.3146 1.9996 2.0304 3.9942 3.9034 4.4774 4.9376 5.3934 3.5456 2.9307 1.7841 2.3411 2.2839 2.4594 1.9724 2.0860 1.9103 1.5993 1.4918 1.3938 1.4802 1.8125 1.2750 1.4513 6.5310 1.7085 1.5486 1.6279 1.7441 1.6510 2.3684 1.6655 1.7302 1.5958 1.8910 1.2975 1.1658 1.4112 2.7820 1.1107 1.0468 1.0832 1.0840 8.8899 1.0361 1.0594 1.0604 1.0911 1.0875 1.0988 1.0990 1.1041 1.1045 1.0918 1.0927 1.0973</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0059 0.0254 0.0308 0.0350 0.0742 0.1252 0.1402 0.2621 0.1855 0.2485 0.5385 0.7394 1.0744 1.3691 1.7387 1.3290 1.1858 0.7576 1.0764 1.0706 1.1771 0.9609 1.0901 1.0154 0.8674 0.8531 0.8193 0.9065 1.1374 0.8440 0.9895 4.6202 1.2525 1.1950 1.2669 1.5152 1.4727 2.1622 1.5317 1.6355 1.5551 1.9124 1.3531 1.2436 1.6137 3.2265 1.3930 1.3340 1.3876 1.3991 13.7302 5.3773 5.6306 5.6536 5.8952 5.9700 6.0383 6.0815 6.1160 6.1564 6.2613 6.4676 6.5738</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.6732 0.7512 2.8181 2.8304 7.3389 2.3692 2.7714 13.5173 0.2768 2.2100 5.0080 0.9857 0.4022 4.9420 1.1883 6.6921 6.3671 11.6770 16.1071 2.3581 9.2733 7.3045 12.1203 6.4861 4.2953 1.6386 1.2681 1.6701 15.2766 3.1755 25.5392 341.9417 15.7890 0.5167 3.3886 1.8984 1.3611 3.3197 0.3423 3.6558 6.6186 3.3439 28.3447 1.0005 2.4882 17.2364 6.4562 10.6504 3.9172 11.0992 287.6275 50.4109 51.9706 38.8542 62.9576 8.2651 27.3159 16.5646 45.1037 32.6793 19.4005 9.9704 11.4505</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 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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                             dictRef="cc:moi.eigenvectors"
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               </property>
               <property>
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