<?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-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087136</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.3198"
                        y3="-2.3429"
                        z3="-0.0012"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7713"
                        y3="-0.5936"
                        z3="0.0017"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.3427"
                        y3="-0.6197"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.9519"
                        y3="0.0362"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.5029"
                        y3="-1.4996"
                        z3="-1.2584"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.5012"
                        y3="-1.5002"
                        z3="1.2588"/>
                  <atom elementType="C" id="a7" x3="3.5110" y3="0.3921" z3="0.0014"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8780"
                        y3="1.4067"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.1526"
                        y3="-0.7786"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.3837"
                        y3="2.0015"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.4142"
                        y3="-0.1836"
                        z3="-0.0006"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5297"
                        y3="1.2062"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.5073"
                        y3="3.4880"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6091"
                        y3="-1.0126"
                        z3="0.0005"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.3574"
                        y3="-0.9112"
                        z3="-2.1722"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.5048"
                        y3="-1.9426"
                        z3="-1.3045"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7883"
                        y3="-2.3294"
                        z3="-1.2841"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7869"
                        y3="-2.3302"
                        z3="1.2830"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.5032"
                        y3="-1.9428"
                        z3="1.3063"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.3539"
                        y3="-0.9122"
                        z3="2.1726"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.4764"
                        y3="-0.1295"
                        z3="0.0018"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.5025"
                        y3="1.0307"
                        z3="-0.8899"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.5014"
                        y3="1.0299"
                        z3="0.8932"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.7405"
                        y3="2.0614"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.0418"
                        y3="-1.8572"
                        z3="-0.0006"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.5101"
                        y3="1.6768"
                        z3="0.0020"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.2732"
                        y3="3.9457"
                        z3="-0.6172"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.4701"
                        y3="3.8093"
                        z3="-0.4116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.4208"
                        y3="3.8717"
                        z3="1.0215"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.1321"
                        y3="-2.8929"
                        z3="-0.0010"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7,13H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,5,6,7,12,8,9,10,11,4,14,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30OO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s10;s1s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s13;s13;s1;/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-9852.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=000087136.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000087136</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 30 14 4 5 6 7 8 9 15 16 17 18 19 20 21 22 23 10 24 11 25 12 13 12 14 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3614 0.981 1.2354 1.5377 1.544 1.5442 1.5455 1.3725 1.3725 1.0965 1.0964 1.0954 1.0953 1.0964 1.0966 1.0973 1.0965 1.0964 1.3949 1.0828 1.3949 1.0843 1.3949 1.4916 1.3946 1.4543 1.0875 1.0953 1.0953 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">14 4 4 4 5 5 6 3 3 8 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 10 10 10 27 27 28 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">30 5 6 7 6 7 7 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 13 13 12 14 14 11 26 26 27 28 29 28 29 29 2 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">111.8324 109.6573 109.6691 113.8575 109.1959 107.1744 107.1617 118.335 118.3349 123.33 111.0842 111.0593 112.5285 107.6387 107.4802 106.8018 112.5295 111.0567 111.0799 106.8057 107.4767 107.6447 110.7239 112.011 112.0137 106.4967 106.4941 108.802 118.327 124.1146 117.5583 118.3338 120.5514 121.1148 119.9997 119.9936 120.0067 120.0003 119.9981 120.0015 120.0092 119.5987 120.392 110.9304 111.4118 110.0635 106.975 108.852 108.5057 122.0945 112.4831 125.4224</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">30 30 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 24 24 4 4 25 25 8 8 13 13 8 8 8 12 12 12 9 9 14 14 9 9 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 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 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">2 11 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 11 25 12 13 12 13 12 14 12 14 11 26 11 26 27 28 29 27 28 29 10 26 10 26 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-0.0204 -179.9647 -120.0616 60.0023 120.04 -59.8961 -0.0069 -179.943 57.6284 177.3942 -62.9322 177.8155 -62.4188 57.2549 -66.4231 53.3427 173.0163 62.9488 -177.3737 -57.6049 -57.231 62.4464 -177.7848 -173.0005 -53.3231 66.4457 -179.9844 -61.2716 61.3043 -58.54 60.1729 -177.2513 58.5652 177.2781 -60.1461 -179.953 -0.0843 -0.0203 179.8483 179.953 -0.0409 0.0203 -179.9736 0.0144 -179.9986 -179.863 0.124 -0.0144 -179.9549 179.9795 0.039 -0.0095 179.8654 -179.9965 -0.1216 37.1249 156.1854 -83.4054 -142.8881 -23.8276 96.5816 0.0095 -179.8644 179.95 0.0761 -0.1156 179.9423 179.9439 0.0018</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">161</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6347 LenP2D= 21535.</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= 172 RedAO= T EigKep= 5.11D-04 NBF= 172</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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 17 out of a maximum of 161</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00016 0.00230 0.00268 0.00281 0.00548 0.01231 0.01689 0.01788 0.01964 0.02160 0.02176 0.02200 0.02284 0.02321 0.02398 0.02492 0.04974 0.05207 0.05274 0.05388 0.05397 0.05520 0.05528 0.05602 0.05887 0.06399 0.07126 0.07320 0.13037 0.15146 0.15398 0.15527 0.15593 0.15944 0.15998 0.16000 0.16000 0.16001 0.16013 0.16033 0.16052 0.16077 0.16199 0.16242 0.16375 0.16501 0.21085 0.21713 0.23271 0.23668 0.24751 0.25946 0.26554 0.27181 0.28174 0.28448 0.30384 0.31532 0.33321 0.33776 0.34018 0.34059 0.34066 0.34080 0.34092 0.34103 0.34152 0.34250 0.34305 0.34378 0.34669 0.34999 0.35358 0.36007 0.36377 0.39866 0.42498 0.43638 0.45949 0.47863 0.50038 0.51579 0.54150 0.86689</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.63324103D-09.</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">0.00036928 0.00000018</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000018 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="151">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="151">2.66085 1.87959 2.37335 2.92469 2.94567 2.94568 2.93013 2.67623 2.68165 2.08912 2.09046 2.08735 2.08730 2.09046 2.08912 2.08888 2.08987 2.08989 2.68850 2.06995 2.67123 2.06659 2.66282 2.87077 2.68292 2.80806 2.06995 2.09055 2.08452 2.09053 1.89007 1.90682 1.90665 1.96401 1.90693 1.88923 1.88948 2.14427 2.08553 2.05338 1.93570 1.92166 1.94979 1.88968 1.88200 1.88300 1.94946 1.92179 1.93560 1.88323 1.88203 1.88975 1.90971 1.95226 1.95241 1.87680 1.87667 1.89294 2.13867 2.08661 2.05791 2.10834 2.11074 2.06411 2.06946 2.09924 2.11448 2.10140 2.12424 2.05755 2.09512 2.11590 2.07216 1.94225 1.94522 1.94227 1.88095 1.86874 1.88102 2.11172 1.97007 2.20140 0.00008 -3.14146 -2.10006 1.04177 2.09797 -1.04338 -0.00115 3.14069 1.06705 -3.12498 -1.03308 -3.13116 -1.04000 1.05190 -1.07714 1.01403 3.10592 1.03101 3.12306 -1.06886 -1.05407 1.03797 3.12924 -3.10794 -1.01589 1.07538 -3.14139 -1.06359 1.06406 -1.03236 1.04544 -3.11009 1.03281 3.11061 -1.04492 -3.14136 0.00022 0.00000 3.14158 3.14147 -0.00016 0.00010 -3.14152 -0.00007 3.14158 3.14154 0.00000 -0.00014 3.14141 3.14149 -0.00015 0.00003 -3.14153 3.14157 0.00001 1.04017 3.14035 -1.04255 -2.10137 -0.00118 2.09910 0.00007 -3.14155 -3.14148 0.00008 0.00024 -3.14130 -3.14140 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="151">-0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="151">-0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00007 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00008 0.00006 0.00009 0.00007 0.00008 0.00007 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00005 0.00006 0.00005 0.00000 0.00004 0.00001 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00001 -0.00004 -0.00005 0.00147 0.00147 0.00154 0.00151 0.00151 0.00158 0.00000 0.00001 0.00001 0.00001 -0.00010 -0.00012 -0.00011 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="151">-0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00007 0.00006 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00004 0.00006 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00003 -0.00003 -0.00020 -0.00026 -0.00020 -0.00026 -0.00020 -0.00026 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00016 0.00015 0.00016 0.00014 0.00014 0.00015 0.00014 0.00014 0.00015 0.00000 -0.00003 0.00006 0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00014 0.00000 -0.00011 -0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00009 0.00011 -0.00034 -0.00023 -0.00028 -0.00045 -0.00034 -0.00039 0.00004 0.00002 0.00000 -0.00001 -0.00016 -0.00016 -0.00012 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="151">-0.00004 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00010 0.00010 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00008 -0.00008 0.00004 0.00000 0.00002 -0.00002 -0.00003 -0.00004 -0.00012 -0.00019 -0.00011 -0.00018 -0.00012 -0.00019 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 0.00021 0.00021 0.00021 0.00020 0.00020 0.00020 0.00020 0.00019 0.00020 -0.00001 0.00001 0.00006 0.00008 0.00003 0.00001 -0.00004 -0.00006 -0.00003 -0.00010 -0.00005 -0.00012 -0.00001 0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00005 0.00006 0.00113 0.00124 0.00126 0.00106 0.00117 0.00119 0.00004 0.00003 0.00001 0.00000 -0.00027 -0.00028 -0.00023 -0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="151">2.66081 1.87959 2.37336 2.92468 2.94568 2.94570 2.93012 2.67621 2.68167 2.08911 2.09046 2.08735 2.08729 2.09045 2.08911 2.08888 2.08987 2.08988 2.68852 2.06996 2.67121 2.06659 2.66278 2.87079 2.68295 2.80806 2.06994 2.09056 2.08449 2.09054 1.89009 1.90681 1.90666 1.96402 1.90692 1.88923 1.88948 2.14428 2.08554 2.05337 1.93570 1.92166 1.94978 1.88969 1.88200 1.88301 1.94945 1.92179 1.93559 1.88323 1.88203 1.88975 1.90971 1.95226 1.95242 1.87680 1.87667 1.89294 2.13867 2.08659 2.05792 2.10835 2.11074 2.06410 2.06947 2.09914 2.11458 2.10139 2.12424 2.05755 2.09512 2.11590 2.07216 1.94226 1.94522 1.94223 1.88104 1.86866 1.88106 2.11172 1.97009 2.20137 0.00004 -3.14151 -2.10018 1.04158 2.09786 -1.04356 -0.00127 3.14050 1.06700 -3.12502 -1.03312 -3.13120 -1.04004 1.05186 -1.07719 1.01398 3.10588 1.03098 3.12302 -1.06890 -1.05410 1.03795 3.12921 -3.10796 -1.01591 1.07535 -3.14118 -1.06339 1.06427 -1.03216 1.04564 -3.10989 1.03300 3.11080 -1.04473 -3.14136 0.00023 0.00007 -3.14153 3.14150 -0.00015 0.00006 -3.14158 -0.00010 3.14148 3.14149 -0.00011 -0.00015 3.14143 3.14149 -0.00011 0.00001 -3.14154 -3.14157 0.00007 1.04130 3.14159 -1.04129 -2.10031 -0.00002 2.10029 0.00011 -3.14152 -3.14147 0.00008 -0.00003 -3.14158 3.14155 0.00000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000025 0.000005 0.002531 0.000369</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">-9.129906e-09</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="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 3 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">14 30 14 4 5 6 7 8 9 15 16 17 18 19 20 21 22 23 10 24 11 25 12 13 12 14 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4081 0.9946 1.2559 1.5477 1.5588 1.5588 1.5506 1.4162 1.4191 1.1055 1.1062 1.1046 1.1046 1.1062 1.1055 1.1054 1.1059 1.1059 1.4227 1.0954 1.4136 1.0936 1.4091 1.5191 1.4197 1.486 1.0954 1.1063 1.1031 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">14 4 4 4 5 5 6 3 3 8 3 3 3 15 15 16 3 3 3 18 18 19 3 3 3 21 21 22 4 4 10 4 4 11 8 8 12 9 9 12 10 10 11 10 10 10 27 27 28 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">30 5 6 7 6 7 7 8 9 9 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 13 13 12 14 14 11 26 26 27 28 29 28 29 29 2 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">108.2932 109.2527 109.2428 112.5295 109.2591 108.2449 108.2594 122.8578 119.4921 117.65 110.9074 110.1032 111.7149 108.2708 107.8305 107.888 111.6956 110.1107 110.9014 107.9008 107.8324 108.2748 109.4186 111.8564 111.865 107.5327 107.5252 108.4575 122.5366 119.5538 117.9097 120.799 120.9364 118.2646 118.5716 120.2776 121.1508 120.4011 121.71 117.8888 120.0417 121.2322 118.7261 111.283 111.4531 111.2841 107.7707 107.0708 107.7744 120.9928 112.8766 126.1307</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">30 30 5 5 6 6 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 3 3 9 9 3 3 8 8 4 4 24 24 4 4 25 25 8 8 13 13 8 8 8 12 12 12 9 9 14 14 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 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 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 12 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">2 11 8 9 8 9 8 9 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 11 25 12 13 12 13 12 14 12 14 11 26 11 26 27 28 29 27 28 29 10 26 10 26 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">0.0043 -179.9925 -120.3246 59.6891 120.2049 -59.7814 -0.0656 179.9481 61.1372 -179.0479 -59.1913 -179.4023 -59.5875 60.2692 -61.7153 58.0995 177.9562 59.0728 178.9381 -61.241 -60.3938 59.4716 179.2924 -178.0716 -58.2063 61.6146 -179.9885 -60.9394 60.9664 -59.15 59.8992 -178.1951 59.1754 178.2245 -59.8697 -179.9865 0.0126 0.0001 -180.0008 179.9929 -0.009 0.0059 -179.9961 -0.0039 179.9993 179.9969 0.0001 -0.008 179.9894 179.9939 -0.0086 0.0019 -179.9963 -180.0014 0.0005 59.5971 179.9289 -59.7338 -120.3996 -0.0678 120.2695 0.004 -179.9978 -179.9936 0.0046 0.0135 -179.9832 180.011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.3198"
                                 y3="-2.3429"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.7713"
                                 y3="-0.5936"
                                 z3="0.0017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.3427"
                                 y3="-0.6197"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.9519"
                                 y3="0.0362"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.5029"
                                 y3="-1.4996"
                                 z3="-1.2584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.5012"
                                 y3="-1.5002"
                                 z3="1.2588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.5110" y3="0.3921" z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.8780"
                                 y3="1.4067"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.1526"
                                 y3="-0.7786"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.3837"
                                 y3="2.0015"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.4142"
                                 y3="-0.1836"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5297"
                                 y3="1.2062"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.5073"
                                 y3="3.4880"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6091"
                                 y3="-1.0126"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.3574"
                                 y3="-0.9112"
                                 z3="-2.1722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.5048"
                                 y3="-1.9426"
                                 z3="-1.3045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.7883"
                                 y3="-2.3294"
                                 z3="-1.2841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.7869"
                                 y3="-2.3302"
                                 z3="1.2830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.5032"
                                 y3="-1.9428"
                                 z3="1.3063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.3539"
                                 y3="-0.9122"
                                 z3="2.1726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.4764"
                                 y3="-0.1295"
                                 z3="0.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.5025"
                                 y3="1.0307"
                                 z3="-0.8899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.5014"
                                 y3="1.0299"
                                 z3="0.8932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.7405"
                                 y3="2.0614"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.0418"
                                 y3="-1.8572"
                                 z3="-0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.5101"
                                 y3="1.6768"
                                 z3="0.0020">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.2732"
                                 y3="3.9457"
                                 z3="-0.6172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.4701"
                                 y3="3.8093"
                                 z3="-0.4116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.4208"
                                 y3="3.8717"
                                 z3="1.0215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.1321"
                                 y3="-2.8929"
                                 z3="-0.0010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7,13H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,5,6,7,12,8,9,10,11,4,14,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30OO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s10;s1s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9145194 0.5036323 0.3506906</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.9601 10.0616 -3.1016 4.5523 0.0019 0.1034</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.7990 -8.3788 0.8135 -40.6008 -21.4668 -0.6715 -13.1604 0.5753 0.1542 -0.0772</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2747.8926 -1338.9207 -271.4240 79.1065 1.3550 117.7250 -0.1038 -0.4746 3.1261 -544.5449 -471.2465 -288.8845 -2.4926 -0.3052 18.0715</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>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.619829"
                                 y3="3.875091"
                                 z3="-0.010385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.085693"
                                 y3="4.001338"
                                 z3="0.893019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.263328"
                                 y3="-2.889672"
                                 z3="-0.036851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7,13H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,5,6,7,12,8,9,10,11,4,14,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30OO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s10;s1s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.319738 0.000000 5.125191 6.261067 0.000000 4.196866 4.906422 1.547680 0.000000 5.186864 6.593709 1.558784 2.533000 0.000000 5.188183 6.594410 1.558787 2.532849 2.542150 0.000000 6.591498 7.482814 1.550556 2.576533 2.519414 2.519647 0.000000 5.026170 5.110810 2.603712 1.416201 3.654830 3.653823 2.920253 0.000000 2.777951 3.705742 2.563501 1.419070 3.078261 3.078883 3.896535 2.425831 0.000000 4.862303 4.308694 3.921011 2.489370 4.837780 4.836801 4.340067 1.422690 2.840510 0.000000 2.411947 2.446674 3.872747 2.462940 4.394033 4.394316 5.037970 2.800353 1.413553 2.450370 0.000000 3.713442 2.900569 4.406083 2.858622 5.126885 5.126459 5.217609 2.434575 2.458649 1.409103 1.419739 0.000000 6.238561 5.289981 5.153117 3.870873 6.109211 6.107844 5.214377 2.551715 4.359477 1.519148 3.852218 2.551089 0.000000 1.408060 1.255921 5.094995 3.833943 5.397876 5.398655 6.395830 4.285871 2.532654 3.790888 1.485963 2.489454 5.039323 0.000000 5.538450 6.693280 2.209499 2.795363 1.105513 3.515612 2.782317 3.608299 3.414295 4.701685 4.534302 5.079175 5.845055 5.584239 0.000000 6.085859 7.634399 2.199753 3.499795 1.106226 2.777571 2.740236 4.576579 4.098307 5.842764 5.454570 6.199709 7.058853 6.417616 1.792401 0.000000 4.375506 6.024917 2.219006 2.791323 1.104578 2.806984 3.501263 4.081610 2.787340 5.065653 4.063533 5.046788 6.461277 4.808798 1.786077 1.787306 0.000000 4.375997 6.024083 2.218746 2.789875 2.807699 1.104550 3.501300 4.079196 2.786575 5.062938 4.062155 5.044505 6.458185 4.808158 3.830083 3.145072 2.620266 0.000000 6.085853 7.634341 2.199849 3.499726 2.776725 1.106222 2.741524 4.576288 4.098233 5.842342 5.454370 6.199340 7.058335 6.417526 3.794066 2.552494 3.142339 1.787428 0.000000 5.542359 6.696260 2.209426 2.795942 3.515556 1.105513 2.781668 3.607117 3.416683 4.700872 4.536347 5.079786 5.843278 5.587301 4.381006 3.794151 3.830064 1.786077 1.792443 0.000000 7.297131 8.398230 2.183066 3.523720 2.735848 2.736352 1.105387 4.018069 4.728115 5.439925 5.972352 6.269247 6.309536 7.259532 3.113095 2.490399 3.750864 3.751711 2.492108 3.112414 0.000000 6.926917 7.623340 2.214504 2.863766 2.779377 3.505416 1.105913 2.875474 4.210933 4.210081 5.206863 5.208101 4.911074 6.606322 2.584410 3.093977 3.813089 4.386326 3.763281 3.812712 1.783664 0.000000 6.928085 7.624351 2.214617 2.864110 3.505302 2.779556 1.105920 2.875106 4.211715 4.209873 5.207583 5.208406 4.910429 6.607316 3.813367 3.762138 4.386509 3.812753 3.095469 2.583634 1.783584 1.794587 0.000000 6.097928 6.181961 2.817663 2.176181 3.929166 3.927753 2.510806 1.095372 3.423726 2.163972 3.895586 3.416528 2.723160 5.380868 3.802098 4.684937 4.596968 4.594466 4.684648 3.799611 3.594132 2.290002 2.288739 0.000000 2.386418 3.984555 2.773540 2.192100 2.937460 2.938934 4.288027 3.430539 1.093591 3.933557 2.158270 3.436280 5.452663 2.729112 3.485343 3.835514 2.308276 2.309200 3.835604 3.488957 4.924811 4.727362 4.728382 4.347995 0.000000 4.050470 2.562902 5.500804 3.953608 6.178224 6.177783 6.287426 3.441077 3.440215 2.187701 2.170339 1.095372 2.786713 2.664731 6.082504 7.262152 6.037048 6.034698 7.261743 6.083159 7.349808 6.231813 6.232124 4.336702 4.320936 0.000000 6.871718 6.006705 5.349225 4.218998 6.146529 6.502382 5.215893 2.872157 4.865492 2.179833 4.498685 3.285633 1.106271 5.720796 5.703465 7.054263 6.602280 6.943116 7.368439 6.347623 6.273713 4.689219 5.017090 2.778263 5.941231 3.557787 0.000000 6.326654 4.988689 6.060212 4.667354 6.953442 6.952647 6.257600 3.472081 4.883726 2.179536 4.073810 2.657562 1.103082 5.006368 6.680391 7.953369 7.184908 7.182250 7.953219 6.679854 7.359426 5.968679 5.968607 3.795399 5.951409 2.432642 1.784803 0.000000 6.871029 6.005651 5.350172 4.219653 6.504670 6.145325 5.217831 2.873078 4.865518 2.179841 4.498177 3.284898 1.106263 5.719983 6.350939 7.369964 6.946367 6.598782 7.054357 5.701435 6.275618 5.020390 4.690444 2.779924 5.941225 3.556555 1.779374 1.784839 0.000000 0.994634 2.370658 6.109197 5.186817 6.110103 6.111581 7.583825 5.967764 3.767819 5.688417 3.260750 4.440948 6.991769 1.962425 6.445639 6.977902 5.240474 5.241217 6.977989 6.449875 8.275015 7.914082 7.915366 7.049638 3.352592 4.582368 7.645935 6.961595 7.645131 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8808754 0.4824906 0.3359461</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= 169 169 169 169 170 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6786 NPrTT= 34272 LenC2= 6323 LenP2D= 21370.</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= 172 RedAO= T EigKep= 5.76D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 170 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-616.158605428371</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.197693167734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039087739363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.404377559166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206684391432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.487946734948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.916430824218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.427825822658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.939879087711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.525402154442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097576331783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527128740018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001726585576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527439947760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000311207742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527531935186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091987426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527537312256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005377070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527617636544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080324288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527617817627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527617825037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527617959202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527617980918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527617981965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527617981978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.527617981992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-616.527617982</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.143643058694e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.218768250013e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.096945574775e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383423.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109770 IEndB=      109770 NGot=  4160749568 MDV=  4049954918</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4049954918 LenY=  4049924893</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.03537751e+00 -4.14726933e-02 1.88209448e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014815331 -0.028254636 -0.000001938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033211491 0.010251887 0.000105615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010004224 -0.006115153 -0.000114381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059881407 -0.018516273 0.000760118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000493274 -0.002056876 -0.003281525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579354 -0.001948069 0.003256521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001028106 0.001141223 -0.000039879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013701415 0.020499741 0.000284466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012446483 -0.009133255 -0.000143360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008617556 0.012553215 -0.002031413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001401688 -0.007000260 0.000771030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007332863 0.008464464 0.000103063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002416770 0.007329173 -0.003572569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002434703 0.009196874 -0.000263758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000837386 0.003652072 -0.004943851</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006332857 -0.001943876 0.001012930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005394991 -0.004048603 0.000363194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005415666 -0.004092957 -0.000382035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006331034 -0.001926003 -0.001017088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827519 0.003641240 0.004941866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003126898 -0.005194838 -0.000001952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849741 0.004452848 -0.004633865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000862059 0.004480969 0.004665728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007420700 -0.000073859 -0.000402490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002606417 -0.004612951 -0.000154301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005939226 -0.000446963 -0.000406118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005214120 0.004394498 -0.001005591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005341995 0.002727604 0.000159432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000693995 0.006250302 0.005954596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009754643 -0.003671539 0.000017554</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059881407</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009725785</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542023960778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542034746496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010785718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542034742432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542034748083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542034749322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542034749370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542034749361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-616.542034749</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.133940886800e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.185488105948e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.080874987396e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383423.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109770 IEndB=      109770 NGot=  4160749568 MDV=  4049954918</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4049954918 LenY=  4049924893</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                     <array dataType="xsd:string" dictRef="x:label" size="172">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="172">-18.805977 -18.760316 -10.033191 -9.925016 -9.924579 -9.921600 -9.918262 -9.908781 -9.908527 -9.908199 -9.895566 -9.887166 -9.885128 -9.885119 -1.010362 -0.929145 -0.792605 -0.745942 -0.712363 -0.677930 -0.630165 -0.620304 -0.617093 -0.595622 -0.551019 -0.530198 -0.484343 -0.460775 -0.437808 -0.419795 -0.408594 -0.402138 -0.396186 -0.391398 -0.380444 -0.375265 -0.370124 -0.348910 -0.343186 -0.342293 -0.330849 -0.327944 -0.321224 -0.316006 -0.312016 -0.291019 -0.287632 -0.279511 -0.271129 -0.229849 -0.229557 -0.219324 -0.085276 -0.038813 0.004892 0.042075 0.071959 0.093414 0.098918 0.102264 0.111976 0.117277 0.118862 0.129489 0.141434 0.149577 0.152915 0.158589 0.161000 0.164189 0.165537 0.173187 0.178031 0.179421 0.194163 0.209664 0.214812 0.220937 0.232381 0.234079 0.246106 0.254578 0.260835 0.269721 0.270618 0.282967 0.285306 0.290408 0.296017 0.307214 0.324835 0.329008 0.338399 0.347434 0.355946 0.375156 0.387267 0.388465 0.395835 0.400324 0.403389 0.414045 0.428438 0.432008 0.434374 0.454916 0.462899 0.464042 0.483421 0.499307 0.509189 0.514649 0.533598 0.587261 0.589263 0.596059 0.625198 0.634550 0.650292 0.669047 0.674889 0.683632 0.724149 0.736810 0.797736 0.802400 0.834622 0.861044 0.873829 0.897945 0.904076 0.920385 0.950784 0.965503 0.991771 1.028500 1.043839 1.052402 1.060384 1.073666 1.092997 1.097885 1.129863 1.139960 1.146419 1.151433 1.157014 1.174774 1.181120 1.250136 1.259654 1.292578 1.320252 1.332383 1.448292 1.495684 1.584828 1.729907 22.305749 22.488698 22.551726 22.590305 22.617544 22.629659 22.636295 22.643100 22.699838 22.717302 22.737710 22.803222 41.464307 41.549083</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="172">29.116282 29.117209 15.956467 15.953352 15.960411 15.955622 15.954809 15.952661 15.953302 15.953457 15.955855 15.956202 15.956107 15.957046 2.504284 2.849206 1.476695 1.398616 1.572892 1.575674 1.397117 1.438547 1.336241 1.705015 1.457540 1.697780 1.483152 1.163605 1.620061 1.411352 1.138412 2.183968 1.255736 1.171174 1.064038 0.980662 1.367542 0.984309 1.193862 1.552983 1.576778 1.421663 1.053925 1.413143 1.131319 1.246018 1.419124 1.404014 2.354247 1.312180 2.455813 1.229577 1.811684 1.452512 1.905665 1.565414 1.036489 1.027578 1.723992 1.080884 1.248554 1.125692 1.077414 1.391637 1.405952 1.456059 1.353735 1.411977 1.084256 1.184459 1.657901 0.952488 0.935658 0.983882 1.187881 1.246853 1.459557 1.479670 1.300450 1.548863 1.479980 1.605109 1.394684 1.323297 1.229129 1.731537 1.137250 1.497223 1.726165 1.224826 1.589739 1.473506 1.674751 1.546890 1.912865 2.080241 2.305067 0.993605 1.729612 2.012253 1.890375 2.262477 2.501424 1.614768 2.254802 2.309148 2.309214 1.715474 2.996983 2.057321 1.884474 1.590529 1.710883 1.763327 2.574285 2.519362 2.500056 3.148396 2.425662 2.633330 1.970126 2.178992 2.507767 2.503957 2.514570 2.593819 2.885111 2.936968 2.790095 2.832630 2.710158 2.779912 3.175743 3.014237 2.978025 2.931553 2.859116 2.703302 2.542142 2.810603 2.625585 2.766446 2.741880 2.571983 3.023131 2.603612 3.024196 2.770765 2.777431 2.669832 2.562759 2.664135 3.096244 2.773945 3.081502 3.003080 4.823491 5.195185 57.410190 57.406519 57.411275 57.402587 57.400952 57.398156 57.398522 57.392227 57.398302 57.390676 57.397591 57.384766 105.853678 105.841147</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.133940886800D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2350.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T15:48:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.433198 -0.247406 0.132293 0.576846 -0.717723 -0.717213 -0.772571 -0.588714 -0.516953 0.480037 0.222223 -0.586639 -0.824960 0.085506 0.224614 0.213638 0.221420 0.221414 0.213723 0.224401 0.228386 0.218979 0.218840 0.273983 0.289854 0.280076 0.224674 0.230293 0.238521 0.385658</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="47">-9.92160 -9.91826 -9.90878 -9.90853 -9.90820 -9.89557 -9.88717 -9.88513 -9.88512 -1.01036 -0.92914 -0.79261 -0.74594 -0.71236 -0.67793 -0.63016 -0.62030 -0.61709 -0.59562 -0.55102 -0.53020 -0.48434 -0.46078 -0.43781 -0.41979 -0.40859 -0.40214 -0.39619 -0.39140 -0.38044 -0.37527 -0.37012 -0.34891 -0.34319 -0.34229 -0.33085 -0.32794 -0.32122 -0.31601 -0.31202 -0.29102 -0.28763 -0.27951 -0.27113 -0.22985 -0.22956 -0.21932</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.08528 -0.03881 0.00489 0.04208 0.07196 0.09341 0.09892 0.10226 0.11198 0.11728 0.11886 0.12949 0.14143 0.14958 0.15292 0.15859 0.16100 0.16419 0.16554 0.17319 0.17803 0.17942 0.19416 0.20966 0.21481 0.22094 0.23238 0.23408 0.24611 0.25458 0.26084 0.26972 0.27062 0.28297 0.28531 0.29041 0.29602 0.30721 0.32483 0.32901 0.33840 0.34743 0.35595 0.37516 0.38727 0.38846 0.39583 0.40032 0.40339 0.41404 0.42844 0.43201 0.43437 0.45492 0.46290 0.46404 0.48342 0.49931 0.50919 0.51465 0.53360 0.58726 0.58926 0.59606 0.62520 0.63455 0.65029 0.66905 0.67489 0.68363 0.72415 0.73681 0.79774 0.80240 0.83462 0.86104 0.87383 0.89795 0.90408 0.92038 0.95078 0.96550 0.99177 1.02850 1.04384 1.05240 1.06038 1.07367 1.09300 1.09789 1.12986 1.13996 1.14642 1.15143 1.15701 1.17477 1.18112 1.25014 1.25965 1.29258 1.32025 1.33238 1.44829 1.49568 1.58483 1.72991 22.30575 22.48870 22.55173 22.59030 22.61754 22.62966 22.63629 22.64310 22.69984 22.71730 22.73771 22.80322 41.46431 41.54908</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="172">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="172">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="172">-18.80598 -18.76032 -10.03319 -9.92502 -9.92458 -9.92160 -9.91826 -9.90878 -9.90853 -9.90820 -9.89557 -9.88717 -9.88513 -9.88512 -1.01036 -0.92914 -0.79261 -0.74594 -0.71236 -0.67793 -0.63016 -0.62030 -0.61709 -0.59562 -0.55102 -0.53020 -0.48434 -0.46078 -0.43781 -0.41979 -0.40859 -0.40214 -0.39619 -0.39140 -0.38044 -0.37527 -0.37012 -0.34891 -0.34319 -0.34229 -0.33085 -0.32794 -0.32122 -0.31601 -0.31202 -0.29102 -0.28763 -0.27951 -0.27113 -0.22985 -0.22956 -0.21932 -0.08528 -0.03881 0.00489 0.04208 0.07196 0.09341 0.09892 0.10226 0.11198 0.11728 0.11886 0.12949 0.14143 0.14958 0.15292 0.15859 0.16100 0.16419 0.16554 0.17319 0.17803 0.17942 0.19416 0.20966 0.21481 0.22094 0.23238 0.23408 0.24611 0.25458 0.26084 0.26972 0.27062 0.28297 0.28531 0.29041 0.29602 0.30721 0.32483 0.32901 0.33840 0.34743 0.35595 0.37516 0.38727 0.38846 0.39583 0.40032 0.40339 0.41404 0.42844 0.43201 0.43437 0.45492 0.46290 0.46404 0.48342 0.49931 0.50919 0.51465 0.53360 0.58726 0.58926 0.59606 0.62520 0.63455 0.65029 0.66905 0.67489 0.68363 0.72415 0.73681 0.79774 0.80240 0.83462 0.86104 0.87383 0.89795 0.90408 0.92038 0.95078 0.96550 0.99177 1.02850 1.04384 1.05240 1.06038 1.07367 1.09300 1.09789 1.12986 1.13996 1.14642 1.15143 1.15701 1.17477 1.18112 1.25014 1.25965 1.29258 1.32025 1.33238 1.44829 1.49568 1.58483 1.72991 22.30575 22.48870 22.55173 22.59030 22.61754 22.62966 22.63629 22.64310 22.69984 22.71730 22.73771 22.80322 41.46431 41.54908</array>
                        <matrix cols="172"
                                dataType="xsd:double"
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                                rows="172">1.13236 0.85938 0.95225 0.89420 1.15682 1.01681 1.27110 0.38384 0.25486 0.52285 1.13253 0.85916 0.97520 0.85783 1.07764 1.27323 1.02336 0.22970 0.44263 0.38185 1.17439 0.81396 0.72423 0.52450 0.84777 0.85930 0.85542 0.05564 0.01479 0.00870 1.17443 0.81386 0.75521 0.41626 0.90751 0.91603 0.74654 -0.16704 -0.31526 0.20913 1.17428 0.81426 0.72568 0.70213 0.92081 0.89811 0.87755 0.21314 0.21058 0.16231 1.17428 0.81426 0.72569 0.70212 0.92106 0.89793 0.87748 0.21332 0.21029 0.16239 1.17426 0.81423 0.72347 0.71798 0.88687 0.89871 0.91751 0.20232 0.18504 0.22645 1.17437 0.81387 0.74794 0.62108 0.93272 0.92706 0.75537 0.14914 0.17939 0.25525 1.17435 0.81385 0.74857 0.60172 0.91486 0.95648 0.74800 0.08379 0.24065 0.22794 1.17441 0.81396 0.75651 0.38958 0.91996 0.90411 0.75035 -0.26590 -0.12535 0.21227 1.17432 0.81391 0.75284 0.43925 0.89930 0.91779 0.80236 -0.14126 -0.14184 0.24155 1.17438 0.81390 0.75002 0.60879 0.94995 0.91322 0.74971 0.20145 0.18480 0.22842 1.17419 0.81430 0.72268 0.73696 0.93718 0.87066 0.92489 0.25784 0.15460 0.22494 1.17465 0.81379 0.80497 0.26221 0.91249 0.80254 0.72156 0.13115 0.11293 0.18129 0.51057 0.26774 0.51089 0.27996 0.51288 0.26465 0.51289 0.26452 0.51089 0.27995 0.51057 0.26778 0.51108 0.26874 0.51154 0.27231 0.51155 0.27236 0.51814 0.22694 0.51338 0.20987 0.51125 0.21178 0.50789 0.26126 0.51090 0.25859 0.50789 0.26122 0.47287 0.14465</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="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.444480 -0.253135 0.121307 0.543330 -0.698857 -0.698848 -0.746839 -0.556192 -0.510212 0.470087 0.241786 -0.574636 -0.818239 0.082432 0.221698 0.209155 0.222468 0.222585 0.209167 0.221650 0.220178 0.216142 0.216088 0.254914 0.276754 0.276969 0.230844 0.230508 0.230888 0.382489</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11464193e+00 6.30565142e-02 8.76183708e-03</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">2.8331 0.1603 0.0223</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8378</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-89.1333 -73.4659 -86.6167</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7886 -0.0280 0.0588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.0614 9.6061 -3.5447 3.7886 -0.0280 0.0588</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.7132 -0.5106 1.1719 -38.2017 -22.7143 0.7602 -11.5184 0.5289 0.1131 -0.2561</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2851.9825 -1392.9406 -275.4877 90.2398 -10.4061 118.5786 -0.1774 -8.8294 -0.8476 -569.0033 -492.4859 -300.5864 0.2974 -1.6621 23.3013</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">-616.5420347</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.887E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.836E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.5064668,7.1418848,-2.6354179,2.8167257,-0.0208532,0.0437303</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1146419 0.0630565 0.0087618</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.39547309"
                        y3="-2.40380895"
                        z3="-0.02896305">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004202 0.000010574 -0.000001822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003384 -0.000002319 0.000002766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000001051 0.000004547 -0.000003157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005598 0.000021863 0.000008607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002730 0.000001420 -0.000000574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002471 0.000000101 0.000002665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001111 0.000001259 0.000000915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011213 -0.000012804 0.000000824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016385 0.000000392 0.000000095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000052238 -0.000012625 -0.000008586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007966 -0.000021740 0.000003793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000012177 0.000016831 -0.000000029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014942 0.000002555 -0.000014426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000013114 -0.000022585 -0.000000408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000565 0.000001287 0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001490 0.000003664 -0.000000643</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003160 0.000001717 0.000000456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004796 0.000002627 0.000000333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001332 0.000003692 -0.000000010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001669 0.000001740 -0.000000645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000481 0.000005020 -0.000001008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002371 0.000003761 -0.000000198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000560 0.000001989 -0.000001048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000894 0.000002325 -0.000005027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001868 -0.000000415 -0.000001534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002815 -0.000004884 -0.000002100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005040 0.000001954 0.000005557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006215 -0.000010735 0.000008880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003562 0.000004231 0.000004109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004828 -0.000005442 0.000001573</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.84271419"
                        y3="-0.59090446"
                        z3="-0.03646743"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.41794393"
                        y3="-0.64398883"
                        z3="0.01149429"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.02424392"
                        y3="0.02893528"
                        z3="0.00221573"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.56758461"
                        y3="-1.53372409"
                        z3="-1.25964126"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.54882049"
                        y3="-1.53695795"
                        z3="1.2824371"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.57564182"
                        y3="0.38744977"
                        z3="0.0211227"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.84953604"
                        y3="1.43431788"
                        z3="0.00401055"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14188861"
                        y3="-0.7796338"
                        z3="-0.00832421"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.43506018"
                        y3="2.04570312"
                        z3="-0.00427838"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.42849245"
                        y3="-0.19421853"
                        z3="-0.01681257"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.57532913"
                        y3="1.21790556"
                        z3="-0.01475006"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.56290182"
                        y3="3.55946095"
                        z3="-0.0018752"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.66290081"
                        y3="-1.02137813"
                        z3="-0.02814155"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.48961887"
                        y3="-0.9246439"
                        z3="-2.17893491"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.55346964"
                        y3="-2.03548671"
                        z3="-1.25863531"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.78889477"
                        y3="-2.31581898"
                        z3="-1.30504195"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7680961"
                        y3="-2.31761887"
                        z3="1.31514042"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.53376927"
                        y3="-2.04042013"
                        z3="1.29377771"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.45922624"
                        y3="-0.92983056"
                        z3="2.20196265"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.54350571"
                        y3="-0.14648048"
                        z3="0.02727651"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.55789029"
                        y3="1.03466636"
                        z3="-0.87544841"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.54531259"
                        y3="1.03226711"
                        z3="0.91909293"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.7284364"
                        y3="2.08800731"
                        z3="0.01206591"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.06941302"
                        y3="-1.87081861"
                        z3="-0.01012746"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.585161"
                        y3="1.64220977"
                        z3="-0.02145481"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.07020595"
                        y3="4.00545324"
                        z3="-0.88628292"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.61982928"
                        y3="3.87509108"
                        z3="-0.01038537"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.08569302"
                        y3="4.0013375"
                        z3="0.89301905"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.26332813"
                        y3="-2.88967195"
                        z3="-0.03685069"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7,13H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,5,6,7,12,8,9,10,11,4,14,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30OO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s10;s1s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s13;s13;s1;/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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000087136</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.39547"
                        y3="-2.40381"
                        z3="-0.02896"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.84271"
                        y3="-0.5909"
                        z3="-0.03647"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.41794"
                        y3="-0.64399"
                        z3="0.01149"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.02424"
                        y3="0.02894"
                        z3="0.00222"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.56759"
                        y3="-1.53372"
                        z3="-1.25964"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.54882"
                        y3="-1.53696"
                        z3="1.28244"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.57564"
                        y3="0.38745"
                        z3="0.02112"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.84954"
                        y3="1.43432"
                        z3="0.00401"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.14189"
                        y3="-0.77963"
                        z3="-0.00832"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.43506"
                        y3="2.0457"
                        z3="-0.00428"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.42849"
                        y3="-0.19422"
                        z3="-0.01681"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.57533"
                        y3="1.21791"
                        z3="-0.01475"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.5629"
                        y3="3.55946"
                        z3="-0.00188"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6629"
                        y3="-1.02138"
                        z3="-0.02814"/>
                  <atom elementType="H"
                        id="a15"
                        x3="2.48962"
                        y3="-0.92464"
                        z3="-2.17894"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.55347"
                        y3="-2.03549"
                        z3="-1.25864"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.7889"
                        y3="-2.31582"
                        z3="-1.30504"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.7681"
                        y3="-2.31762"
                        z3="1.31514"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.53377"
                        y3="-2.04042"
                        z3="1.29378"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.45923"
                        y3="-0.92983"
                        z3="2.20196"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.54351"
                        y3="-0.14648"
                        z3="0.02728"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.55789"
                        y3="1.03467"
                        z3="-0.87545"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.54531"
                        y3="1.03227"
                        z3="0.91909"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.72844"
                        y3="2.08801"
                        z3="0.01207"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.06941"
                        y3="-1.87082"
                        z3="-0.01013"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.58516"
                        y3="1.64221"
                        z3="-0.02146"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.07021"
                        y3="4.00545"
                        z3="-0.88628"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.61983"
                        y3="3.87509"
                        z3="-0.01039"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.08569"
                        y3="4.00134"
                        z3="0.89302"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.26333"
                        y3="-2.88967"
                        z3="-0.03685"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7,13H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,5,6,7,12,8,9,10,11,4,14,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30OO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s10;s1s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s13;s13;s1;/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-17452.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=000087136-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">000087136</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000067 0.000022 0.005198 0.001636</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.953645e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">874.6769922106</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">400</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">172</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.395473"
                                 y3="-2.403809"
                                 z3="-0.028963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.842714"
                                 y3="-0.590904"
                                 z3="-0.036467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.417944"
                                 y3="-0.643989"
                                 z3="0.011494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.024244"
                                 y3="0.028935"
                                 z3="0.002216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.567585"
                                 y3="-1.533724"
                                 z3="-1.259641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.54882"
                                 y3="-1.536958"
                                 z3="1.282437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.575642"
                                 y3="0.38745"
                                 z3="0.021123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.849536"
                                 y3="1.434318"
                                 z3="0.004011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.141889"
                                 y3="-0.779634"
                                 z3="-0.008324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.43506"
                                 y3="2.045703"
                                 z3="-0.004278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.428492"
                                 y3="-0.194219"
                                 z3="-0.016813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.575329"
                                 y3="1.217906"
                                 z3="-0.01475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.562902"
                                 y3="3.559461"
                                 z3="-0.001875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.662901"
                                 y3="-1.021378"
                                 z3="-0.028142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.489619"
                                 y3="-0.924644"
                                 z3="-2.178935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.55347"
                                 y3="-2.035487"
                                 z3="-1.258635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.788895"
                                 y3="-2.315819"
                                 z3="-1.305042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.768096"
                                 y3="-2.317619"
                                 z3="1.31514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.533769"
                                 y3="-2.04042"
                                 z3="1.293778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.459226"
                                 y3="-0.929831"
                                 z3="2.201963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.543506"
                                 y3="-0.14648"
                                 z3="0.027277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.55789"
                                 y3="1.034666"
                                 z3="-0.875448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.545313"
                                 y3="1.032267"
                                 z3="0.919093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.728436"
                                 y3="2.088007"
                                 z3="0.012066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.069413"
                                 y3="-1.870819"
                                 z3="-0.010127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.585161"
                                 y3="1.64221"
                                 z3="-0.021455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.070206"
                                 y3="4.005453"
                                 z3="-0.886283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.619829"
                                 y3="3.875091"
                                 z3="-0.010385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.085693"
                                 y3="4.001338"
                                 z3="0.893019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.263328"
                                 y3="-2.889672"
                                 z3="-0.036851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7,13H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,5,6,7,12,8,9,10,11,4,14,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30OO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s10;s1s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.319739 0.000000 5.125191 6.261067 0.000000 4.196865 4.906422 1.547680 0.000000 5.186864 6.593709 1.558783 2.533000 0.000000 5.188182 6.594409 1.558787 2.532848 2.542149 0.000000 6.591498 7.482814 1.550556 2.576533 2.519414 2.519647 0.000000 5.026170 5.110809 2.603713 1.416202 3.654830 3.653823 2.920253 0.000000 2.777951 3.705741 2.563501 1.419071 3.078262 3.078883 3.896536 2.425832 0.000000 4.862302 4.308693 3.921011 2.489370 4.837780 4.836800 4.340067 1.422690 2.840510 0.000000 2.411947 2.446674 3.872746 2.462940 4.394033 4.394316 5.037969 2.800353 1.413552 2.450370 0.000000 3.713443 2.900569 4.406083 2.858622 5.126886 5.126458 5.217609 2.434575 2.458650 1.409103 1.419740 0.000000 6.238561 5.289980 5.153117 3.870874 6.109211 6.107844 5.214377 2.551715 4.359477 1.519149 3.852218 2.551089 0.000000 1.408060 1.255920 5.094996 3.833943 5.397877 5.398655 6.395830 4.285871 2.532654 3.790888 1.485963 2.489455 5.039323 0.000000 5.538450 6.693280 2.209499 2.795363 1.105513 3.515612 2.782318 3.608300 3.414296 4.701685 4.534301 5.079175 5.845055 5.584239 0.000000 6.085859 7.634399 2.199753 3.499795 1.106226 2.777571 2.740236 4.576580 4.098307 5.842764 5.454570 6.199709 7.058853 6.417616 1.792402 0.000000 4.375506 6.024918 2.219005 2.791323 1.104578 2.806984 3.501263 4.081610 2.787341 5.065653 4.063533 5.046788 6.461278 4.808798 1.786077 1.787307 0.000000 4.375997 6.024083 2.218746 2.789875 2.807699 1.104550 3.501300 4.079196 2.786575 5.062938 4.062155 5.044505 6.458185 4.808158 3.830083 3.145072 2.620265 0.000000 6.085853 7.634340 2.199849 3.499725 2.776725 1.106222 2.741525 4.576288 4.098233 5.842341 5.454369 6.199340 7.058335 6.417526 3.794067 2.552494 3.142339 1.787427 0.000000 5.542359 6.696259 2.209426 2.795942 3.515556 1.105513 2.781668 3.607117 3.416684 4.700872 4.536347 5.079786 5.843278 5.587301 4.381006 3.794151 3.830064 1.786077 1.792443 0.000000 7.297131 8.398230 2.183066 3.523720 2.735849 2.736353 1.105387 4.018069 4.728116 5.439925 5.972352 6.269247 6.309537 7.259533 3.113095 2.490399 3.750865 3.751711 2.492108 3.112414 0.000000 6.926917 7.623340 2.214503 2.863765 2.779377 3.505416 1.105913 2.875474 4.210933 4.210081 5.206863 5.208101 4.911074 6.606322 2.584410 3.093977 3.813089 4.386326 3.763280 3.812712 1.783664 0.000000 6.928085 7.624351 2.214618 2.864110 3.505302 2.779556 1.105920 2.875106 4.211715 4.209874 5.207583 5.208407 4.910430 6.607317 3.813367 3.762138 4.386509 3.812754 3.095469 2.583635 1.783583 1.794587 0.000000 6.097928 6.181960 2.817663 2.176180 3.929166 3.927753 2.510806 1.095372 3.423725 2.163971 3.895585 3.416527 2.723160 5.380867 3.802098 4.684937 4.596968 4.594466 4.684648 3.799612 3.594132 2.290002 2.288739 0.000000 2.386417 3.984555 2.773540 2.192100 2.937461 2.938933 4.288028 3.430539 1.093591 3.933558 2.158270 3.436281 5.452664 2.729112 3.485344 3.835514 2.308276 2.309199 3.835603 3.488956 4.924811 4.727362 4.728383 4.347995 0.000000 4.050470 2.562901 5.500805 3.953609 6.178224 6.177783 6.287426 3.441077 3.440215 2.187701 2.170340 1.095372 2.786712 2.664731 6.082504 7.262153 6.037049 6.034698 7.261743 6.083159 7.349808 6.231813 6.232124 4.336701 4.320936 0.000000 6.871718 6.006705 5.349225 4.218998 6.146529 6.502381 5.215893 2.872157 4.865492 2.179833 4.498685 3.285633 1.106271 5.720796 5.703465 7.054263 6.602280 6.943116 7.368438 6.347623 6.273713 4.689219 5.017090 2.778263 5.941231 3.557786 0.000000 6.326654 4.988688 6.060212 4.667354 6.953442 6.952647 6.257599 3.472081 4.883726 2.179536 4.073811 2.657561 1.103082 5.006368 6.680391 7.953369 7.184908 7.182250 7.953218 6.679854 7.359426 5.968678 5.968607 3.795399 5.951409 2.432642 1.784803 0.000000 6.871029 6.005650 5.350173 4.219654 6.504671 6.145326 5.217831 2.873079 4.865519 2.179841 4.498178 3.284898 1.106264 5.719984 6.350939 7.369965 6.946368 6.598783 7.054357 5.701436 6.275618 5.020390 4.690444 2.779924 5.941226 3.556556 1.779374 1.784839 0.000000 0.994634 2.370659 6.109196 5.186817 6.110103 6.111581 7.583825 5.967764 3.767818 5.688417 3.260750 4.440949 6.991769 1.962425 6.445639 6.977902 5.240474 5.241217 6.977989 6.449875 8.275015 7.914082 7.915366 7.049638 3.352591 4.582369 7.645934 6.961595 7.645132 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16O2</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="-2.429245"
                                 y3="-2.414345"
                                 z3="0.000169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.912181"
                                 y3="-0.630504"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.348481"
                                 y3="-0.559374"
                                 z3="0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.941676"
                                 y3="0.08577"
                                 z3="-0.000131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.506103"
                                 y3="-1.448978"
                                 z3="-1.270251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.506678"
                                 y3="-1.446559"
                                 z3="1.271897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.485529"
                                 y3="0.494829"
                                 z3="-0.001478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.73914"
                                 y3="1.487414"
                                 z3="-0.000121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.208234"
                                 y3="-0.745777"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.557357"
                                 y3="2.073196"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.506224"
                                 y3="-0.1860"
                                 z3="0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.681027"
                                 y3="1.222938"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.715183"
                                 y3="3.584124"
                                 z3="0.00005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.724032"
                                 y3="-1.037488"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.409102"
                                 y3="-0.843742"
                                 z3="-2.190273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.501727"
                                 y3="-1.931097"
                                 z3="-1.275651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.74276"
                                 y3="-2.246458"
                                 z3="-1.307977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.741865"
                                 y3="-2.242462"
                                 z3="1.312285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.501478"
                                 y3="-1.930372"
                                 z3="1.276843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.41203"
                                 y3="-0.83915"
                                 z3="2.19073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.463814"
                                 y3="-0.019796"
                                 z3="-0.001521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.448145"
                                 y3="1.13944"
                                 z3="-0.899321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.449223"
                                 y3="1.141044"
                                 z3="0.895265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.604935"
                                 y3="2.158413"
                                 z3="-0.00022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.11414"
                                 y3="-1.835312"
                                 z3="0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.699099"
                                 y3="1.627126"
                                 z3="0.000147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.23815"
                                 y3="4.037697"
                                 z3="-0.889077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.778197"
                                 y3="3.878722"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.240063"
                                 y3="4.037492"
                                 z3="0.890296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.287326"
                                 y3="-2.917331"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O2/c1-8-5-9(11(13)14)7-10(6-8)12(2,3)4/h5-7,13H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,5,6,7,12,8,9,10,11,4,14,3,1,2/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:30OO1CC3CCCC3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s3;s4;s4;s8;s9;s10s11;s10;s1s2s11;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8808754 0.4824906 0.3359461</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= 6786 NPrTT= 34272 LenC2= 6323 LenP2D= 21370.</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= 172 RedAO= T EigKep= 5.76D-04 NBF= 172</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172</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= 169 169 169 169 170 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-616.191742977545</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.204568194141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012825216597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.404538684578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199970490437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.590974481180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.813564203398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.464281139368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.873306658188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.540541708535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076260569167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.541644176490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001102467956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.541867824495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000223648005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.541890303198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022478702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542042243053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000151939856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542041493678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000749376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542042659248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001165570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542042719389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542042766220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542042769111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542042769196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-616.542042769208</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">-616.542042769209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-616.542042769</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.133940365048e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.185487945061e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.080874873576e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=113383367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      109714 IEndB=      109714 NGot=   402653184 MDV=   291858590</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   291858590 LenY=   291828565</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=  14878 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652708 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=113282463.</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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.71D-15 1.08D-09 XBig12= 3.24D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.71D-15 1.08D-09 XBig12= 1.46D+02 3.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.71D-15 1.08D-09 XBig12= 6.44D-01 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 6.71D-15 1.08D-09 XBig12= 3.45D-04 3.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 6.71D-15 1.08D-09 XBig12= 3.60D-08 1.82D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 6.71D-15 1.08D-09 XBig12= 3.02D-12 2.28D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.71D-15 1.08D-09 XBig12= 1.33D-15 4.59D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.12D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 420 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 138.00 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">173.322 1.826 156.576 0.001 0.002 84.099</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">318.412 0.705 289.917 0.005 0.000 130.809</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">PT1441.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-16T15:55:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.80598 -18.76032 -10.03319 -9.92502 -9.92458 -9.92160 -9.91826 -9.90878 -9.90853 -9.90820 -9.89557 -9.88717 -9.88513 -9.88512 -1.01036 -0.92915 -0.79261 -0.74594 -0.71236 -0.67793 -0.63017 -0.62030 -0.61710 -0.59562 -0.55102 -0.53020 -0.48434 -0.46078 -0.43781 -0.41980 -0.40860 -0.40214 -0.39619 -0.39140 -0.38045 -0.37527 -0.37013 -0.34891 -0.34319 -0.34229 -0.33085 -0.32794 -0.32122 -0.31601 -0.31202 -0.29102 -0.28763 -0.27951 -0.27113 -0.22985 -0.22956 -0.21933</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.08528 -0.03882 0.00489 0.04207 0.07196 0.09341 0.09892 0.10226 0.11198 0.11727 0.11886 0.12949 0.14143 0.14957 0.15291 0.15859 0.16100 0.16419 0.16554 0.17318 0.17802 0.17942 0.19416 0.20966 0.21481 0.22093 0.23238 0.23408 0.24610 0.25458 0.26083 0.26971 0.27062 0.28297 0.28530 0.29041 0.29601 0.30721 0.32483 0.32899 0.33839 0.34743 0.35595 0.37516 0.38727 0.38847 0.39583 0.40032 0.40339 0.41405 0.42843 0.43200 0.43437 0.45492 0.46290 0.46404 0.48342 0.49930 0.50919 0.51465 0.53360 0.58726 0.58926 0.59605 0.62519 0.63455 0.65029 0.66904 0.67489 0.68363 0.72414 0.73682 0.79774 0.80240 0.83462 0.86104 0.87383 0.89795 0.90408 0.92038 0.95078 0.96550 0.99177 1.02849 1.04383 1.05240 1.06038 1.07366 1.09300 1.09788 1.12986 1.13996 1.14642 1.15143 1.15701 1.17477 1.18111 1.25014 1.25965 1.29257 1.32026 1.33238 1.44829 1.49568 1.58483 1.72990 22.30575 22.48870 22.55173 22.59030 22.61754 22.62966 22.63629 22.64310 22.69984 22.71730 22.73771 22.80322 41.46431 41.54908</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.444474 -0.253126 0.121343 0.543343 -0.698887 -0.698875 -0.746855 -0.556148 -0.510278 0.470159 0.241693 -0.574630 -0.818278 0.082438 0.221702 0.209162 0.222467 0.222584 0.209176 0.221656 0.220190 0.216148 0.216097 0.254927 0.276752 0.276972 0.230847 0.230514 0.230892 0.382489</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.061985 -0.253126 0.121343 0.543343 -0.045554 -0.045459 -0.094421 -0.301221 -0.233526 0.470159 0.241693 -0.297657 -0.126025 0.082438</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.11316658e+00 8.51515536e-02 1.08798333e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73322498e+02 1.82600752e+00 1.56576384e+02 1.34783617e-03 2.21393300e-03 8.40985000e+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">-0.0009 -0.0008 -0.0008 4.5670 10.2857 10.9074 41.3647 45.4772 58.7692</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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</module>
