<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221907</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.58322"
                        y3="0.85359"
                        z3="-0.29831"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.11205"
                        y3="-1.04204"
                        z3="0.95358"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.75304"
                        y3="0.32231"
                        z3="0.74202"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.67715"
                        y3="0.52612"
                        z3="0.29984"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.7367"
                        y3="0.12656"
                        z3="1.14032"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.95382"
                        y3="1.12623"
                        z3="-0.9352"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.05985"
                        y3="0.34259"
                        z3="0.72216"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.47311"
                        y3="-0.51439"
                        z3="2.4632"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.00932"
                        y3="0.83703"
                        z3="-0.00284"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.88867"
                        y3="-1.94389"
                        z3="-0.16996"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.27325"
                        y3="1.33624"
                        z3="-1.34219"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.32563"
                        y3="0.94354"
                        z3="-0.50996"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.66402"
                        y3="1.21619"
                        z3="-1.31812"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.67307"
                        y3="-3.19204"
                        z3="0.18898"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.99503"
                        y3="0.78262"
                        z3="1.72446"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.12255"
                        y3="1.43208"
                        z3="-1.5779"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.88467"
                        y3="0.04022"
                        z3="1.36384"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.34489"
                        y3="-1.05133"
                        z3="2.8562"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.18573"
                        y3="0.23392"
                        z3="3.21512"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.64601"
                        y3="-1.24496"
                        z3="2.40027"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.2877"
                        y3="-0.17621"
                        z3="0.3396"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.19798"
                        y3="1.57468"
                        z3="0.79565"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.25179"
                        y3="-1.45491"
                        z3="-1.0913"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.19819"
                        y3="-2.12305"
                        z3="-0.23855"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.47911"
                        y3="1.80425"
                        z3="-2.30172"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.35622"
                        y3="1.10633"
                        z3="-0.82219"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.75311"
                        y3="1.27346"
                        z3="-1.22151"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.29928"
                        y3="2.18936"
                        z3="-1.67408"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.42609"
                        y3="0.48643"
                        z3="-2.10323"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.53341"
                        y3="-3.97962"
                        z3="-0.55891"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.36002"
                        y3="-3.58749"
                        z3="1.16458"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.74678"
                        y3="-2.97882"
                        z3="0.26656"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
               </bondArray>
               <formula concise="C12H18O2"/>
               <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/C12H18O2/c1-4-13-12(14-5-2)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,10,12,11,7,6,5,4,3,1,2/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32OOCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s1;s2;s6;s7s11;s9;s10;s3;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2990.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=000221907.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221907</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 9 3 10 4 15 5 6 7 8 11 16 12 17 18 19 20 13 21 22 14 23 24 12 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4331 1.4565 1.4266 1.4579 1.5108 1.1116 1.4102 1.4007 1.4044 1.4934 1.3966 1.0944 1.3964 1.0879 1.0967 1.0991 1.1053 1.5174 1.1052 1.1033 1.5172 1.1045 1.1037 1.398 1.0873 1.0891 1.0949 1.0985 1.098 1.0951 1.0983 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 3 1 1 1 2 2 4 3 3 5 4 4 7 4 4 11 5 5 12 5 5 5 18 18 19 1 1 1 13 13 21 2 2 2 14 14 23 6 6 12 7 7 11 9 9 9 27 27 28 10 10 10 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 10 2 4 15 4 15 15 5 6 6 7 8 8 11 16 16 12 17 17 18 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">114.5649 116.0241 108.4471 106.6129 111.2206 114.2466 102.133 114.1355 119.9068 120.1886 119.8996 119.1331 121.1261 119.7403 120.5281 119.1777 120.2939 120.5478 119.7324 119.7197 112.7834 111.0976 111.4264 107.2187 106.9555 107.0561 104.1094 108.6576 107.8571 112.8924 112.7366 110.2214 104.3203 108.5805 107.4094 113.0533 112.9721 110.1082 119.6997 120.0511 120.2492 120.1914 119.8287 119.9799 111.4551 111.0377 111.1153 108.2113 108.2651 106.5678 111.3557 111.0392 111.267 108.1414 108.2278 106.6214</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">9 9 9 3 3 3 10 10 10 3 3 3 1 1 2 2 15 15 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 4 4 16 16 5 5 17 17 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 6 6 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">3 3 3 9 9 9 3 3 3 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">2 4 15 13 21 22 1 4 15 14 23 24 5 6 5 6 5 6 7 8 7 8 11 16 11 16 12 17 12 17 18 19 20 18 19 20 12 25 12 25 11 26 11 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 26 7 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">60.9506 -175.5939 -50.5927 -170.7178 -50.1723 69.3043 63.5128 -55.2241 -178.9713 -165.6283 -44.8191 74.2273 178.5554 -0.6357 -61.6734 119.1355 55.3533 -123.8378 -179.0198 0.7413 0.1736 179.9348 179.0394 -0.7842 -0.1517 -179.9754 -0.0746 179.862 -179.8391 0.0974 161.7092 -77.8803 41.4031 -18.531 101.8795 -138.8372 0.0281 -179.8986 179.8498 -0.077 -0.0484 179.942 -179.985 0.0054 -178.0717 -57.3459 61.0807 64.2697 -175.0045 -56.5779 -61.4462 59.2796 177.7062 -176.474 -55.9035 62.6897 65.7489 -173.6807 -55.0874 -60.1401 60.4303 179.0236 0.0722 -179.9181 179.9988 0.0084</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6839 LenP2D= 22820.</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= 176 RedAO= T EigKep= 6.70D-04 NBF= 176</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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 9 out of a maximum of 164</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="90">0.00184 0.00444 0.00542 0.00630 0.00853 0.00933 0.01285 0.01364 0.01483 0.01709 0.02062 0.02090 0.02094 0.02124 0.02124 0.02129 0.02185 0.05385 0.05431 0.05628 0.05701 0.05707 0.05735 0.05741 0.05870 0.06864 0.07228 0.07287 0.08007 0.09731 0.11055 0.11150 0.13509 0.13539 0.15436 0.15872 0.15945 0.15999 0.16000 0.16000 0.16000 0.16001 0.16005 0.16015 0.16023 0.16064 0.16117 0.20942 0.21701 0.21783 0.22069 0.22238 0.22628 0.24187 0.24870 0.25024 0.26886 0.28206 0.30643 0.30766 0.31844 0.32988 0.33121 0.33147 0.33193 0.33295 0.33343 0.33671 0.33853 0.33874 0.33912 0.33963 0.34036 0.34190 0.34249 0.34298 0.34452 0.34959 0.35015 0.35140 0.35343 0.37563 0.38467 0.41580 0.42291 0.45071 0.45587 0.45788 0.45967 0.47537</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.45491493D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00145413 0.00000186 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000163 0.00000017 0.00000017</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">2.74087 2.79522 2.79599 2.80114 2.87982 2.09817 2.69796 2.67431 2.67905 2.87338 2.66814 2.06637 2.67072 2.07271 2.08506 2.09427 2.08619 2.88629 2.09267 2.10101 2.88828 2.09409 2.09468 2.66971 2.07068 2.07129 2.08895 2.08569 2.08607 2.08928 2.08653 2.08649 1.97685 2.00049 1.94316 1.89754 1.92495 1.97772 1.76946 1.94891 2.08432 2.10257 2.09621 2.06525 2.12334 2.09455 2.10793 2.06549 2.10967 2.12038 2.07456 2.08824 1.93581 1.94347 1.94288 1.87396 1.89833 1.86650 1.87287 1.90793 1.90124 1.95093 1.94120 1.88905 1.86360 1.90703 1.91186 1.94711 1.94398 1.88992 2.08741 2.09535 2.10042 2.08917 2.09395 2.10007 1.92470 1.93187 1.93044 1.89386 1.89207 1.88981 1.92463 1.93151 1.93313 1.89186 1.89375 1.88778 1.13467 -2.95775 -0.81548 -3.12788 -1.00901 1.05196 1.16529 -0.98016 -3.07089 -2.98613 -0.87786 1.18984 2.91888 -0.23649 -1.19386 1.93395 0.79112 -2.36425 3.12216 -0.02883 -0.00570 3.12648 -3.12214 0.03378 0.00558 -3.12168 0.00183 3.14135 -3.13052 0.00900 2.97698 -1.22039 0.86071 -0.17417 1.91164 -2.29044 -0.00142 -3.14015 3.12548 -0.01325 0.00226 3.14118 -3.13724 0.00167 -3.12902 -1.03313 1.06142 1.06252 -3.12477 -1.03021 -1.05120 1.04469 3.13925 -3.12897 -1.03585 1.05770 1.07173 -3.11833 -1.02479 -1.04239 1.05073 -3.13891 -0.00248 -3.14139 3.13624 -0.00267</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">0.00012 0.00000 -0.00014 0.00009 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00007 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00002 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 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 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">0.00015 -0.00006 -0.00062 0.00009 0.00022 0.00001 -0.00002 -0.00008 0.00004 0.00004 0.00003 0.00000 0.00001 0.00003 -0.00005 0.00006 -0.00002 0.00002 0.00003 0.00005 -0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00021 -0.00027 -0.00001 -0.00004 0.00000 0.00019 0.00018 -0.00031 -0.00020 0.00011 0.00009 -0.00010 0.00013 -0.00003 -0.00001 -0.00007 0.00008 0.00006 -0.00008 0.00002 -0.00009 -0.00016 0.00010 0.00005 0.00024 -0.00013 0.00004 0.00008 0.00007 -0.00007 0.00005 -0.00015 0.00002 -0.00004 -0.00006 0.00003 0.00003 0.00001 0.00000 -0.00006 0.00006 -0.00003 -0.00001 0.00004 -0.00017 0.00002 -0.00006 0.00006 0.00004 0.00011 -0.00027 -0.00002 0.00011 0.00001 0.00007 0.00011 0.00034 0.00055 0.00014 -0.00018 -0.00020 -0.00030 0.00034 0.00025 0.00043 0.00139 0.00141 0.00137 0.00047 0.00049 0.00056 0.00058 0.00070 0.00072 -0.00003 -0.00013 -0.00005 -0.00015 -0.00009 0.00000 -0.00007 0.00002 0.00013 0.00011 0.00023 0.00021 0.00154 0.00143 0.00123 0.00144 0.00133 0.00113 0.00012 0.00027 0.00002 0.00017 -0.00009 0.00006 -0.00007 0.00008 -0.00019 -0.00021 -0.00009 -0.00026 -0.00028 -0.00017 -0.00006 -0.00008 0.00004 0.00085 0.00068 0.00087 0.00087 0.00069 0.00089 0.00081 0.00064 0.00083 -0.00003 -0.00019 -0.00019 -0.00034</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">0.00024 -0.00002 -0.00015 0.00020 -0.00010 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 0.00004 0.00003 -0.00001 0.00007 -0.00004 -0.00004 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00005 -0.00002 -0.00004 -0.00013 0.00024 -0.00003 -0.00016 -0.00013 0.00005 0.00029 0.00000 -0.00008 0.00003 0.00004 0.00003 -0.00012 0.00009 -0.00005 0.00001 0.00004 -0.00007 0.00009 -0.00002 -0.00004 0.00008 -0.00018 0.00006 0.00008 0.00002 0.00016 -0.00003 -0.00007 -0.00002 -0.00008 0.00004 0.00018 -0.00010 -0.00019 0.00004 -0.00002 0.00008 -0.00001 0.00001 0.00000 0.00005 -0.00006 0.00001 -0.00004 0.00005 0.00005 -0.00004 -0.00003 0.00002 0.00009 -0.00004 0.00001 -0.00007 -0.00002 0.00001 0.00057 0.00050 0.00031 -0.00026 -0.00021 -0.00022 0.00004 0.00024 0.00004 0.00027 0.00037 0.00030 -0.00037 -0.00066 -0.00049 -0.00079 -0.00009 -0.00038 -0.00039 -0.00001 -0.00010 0.00028 0.00045 0.00029 0.00015 0.00000 -0.00006 0.00004 -0.00044 -0.00034 0.00128 0.00138 0.00133 0.00167 0.00177 0.00173 -0.00003 -0.00024 0.00013 -0.00008 0.00019 -0.00004 0.00008 -0.00014 -0.00012 -0.00016 -0.00008 -0.00016 -0.00021 -0.00013 -0.00015 -0.00020 -0.00011 0.00057 0.00053 0.00052 0.00056 0.00051 0.00051 0.00044 0.00040 0.00040 -0.00014 0.00009 0.00008 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">0.00040 -0.00008 -0.00077 0.00029 0.00012 0.00003 -0.00005 -0.00011 0.00001 0.00000 0.00002 0.00002 0.00000 0.00003 -0.00003 0.00002 0.00000 0.00006 0.00006 0.00004 0.00004 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00003 -0.00002 0.00004 -0.00001 -0.00005 -0.00034 -0.00003 -0.00004 -0.00020 -0.00013 0.00024 0.00047 -0.00031 -0.00028 0.00014 0.00013 -0.00007 0.00001 0.00006 -0.00006 -0.00006 0.00012 0.00000 0.00000 0.00000 -0.00014 -0.00008 -0.00008 0.00011 0.00031 -0.00011 0.00019 0.00004 -0.00001 -0.00008 -0.00003 -0.00011 0.00020 -0.00014 -0.00024 0.00007 0.00001 0.00009 -0.00001 -0.00005 0.00005 0.00001 -0.00006 0.00005 -0.00021 0.00007 -0.00001 0.00002 0.00001 0.00013 -0.00018 -0.00006 0.00012 -0.00005 0.00005 0.00012 0.00091 0.00105 0.00045 -0.00044 -0.00040 -0.00052 0.00038 0.00049 0.00046 0.00166 0.00179 0.00167 0.00010 -0.00017 0.00007 -0.00021 0.00060 0.00033 -0.00043 -0.00014 -0.00015 0.00013 0.00036 0.00029 0.00008 0.00001 0.00007 0.00015 -0.00021 -0.00013 0.00282 0.00281 0.00257 0.00311 0.00310 0.00286 0.00009 0.00002 0.00015 0.00009 0.00009 0.00002 0.00001 -0.00006 -0.00030 -0.00037 -0.00017 -0.00043 -0.00050 -0.00029 -0.00021 -0.00028 -0.00007 0.00142 0.00120 0.00139 0.00143 0.00121 0.00140 0.00126 0.00104 0.00123 -0.00017 -0.00010 -0.00011 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">2.74126 2.79514 2.79522 2.80143 2.87994 2.09819 2.69791 2.67420 2.67905 2.87338 2.66816 2.06639 2.67072 2.07274 2.08502 2.09428 2.08619 2.88635 2.09273 2.10105 2.88832 2.09404 2.09466 2.66971 2.07068 2.07128 2.08897 2.08567 2.08605 2.08933 2.08652 2.08644 1.97651 2.00046 1.94312 1.89733 1.92482 1.97797 1.76993 1.94859 2.08405 2.10272 2.09634 2.06518 2.12336 2.09461 2.10787 2.06543 2.10979 2.12037 2.07457 2.08824 1.93567 1.94339 1.94279 1.87408 1.89864 1.86640 1.87306 1.90797 1.90123 1.95085 1.94117 1.88894 1.86380 1.90688 1.91161 1.94719 1.94399 1.89001 2.08741 2.09530 2.10048 2.08918 2.09389 2.10011 1.92449 1.93194 1.93043 1.89388 1.89208 1.88993 1.92445 1.93145 1.93325 1.89181 1.89380 1.88790 1.13559 -2.95670 -0.81503 -3.12832 -1.00941 1.05144 1.16567 -0.97967 -3.07042 -2.98446 -0.87607 1.19151 2.91898 -0.23666 -1.19380 1.93375 0.79172 -2.36392 3.12174 -0.02897 -0.00586 3.12661 -3.12179 0.03407 0.00566 -3.12167 0.00190 3.14150 -3.13073 0.00887 2.97980 -1.21758 0.86328 -0.17107 1.91474 -2.28758 -0.00134 -3.14012 3.12563 -0.01316 0.00236 3.14120 -3.13723 0.00161 -3.12933 -1.03351 1.06126 1.06210 -3.12527 -1.03051 -1.05141 1.04441 3.13918 -3.12754 -1.03465 1.05909 1.07316 -3.11713 -1.02339 -1.04113 1.05176 -3.13768 -0.00265 -3.14148 3.13613 -0.00270</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">0.000142 0.000021 0.007347 0.001454</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">-2.645428e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">3 9 3 10 4 15 5 6 7 8 11 16 12 17 18 19 20 13 21 22 14 23 24 12 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4504 1.4792 1.4796 1.4823 1.5239 1.1103 1.4277 1.4152 1.4177 1.5205 1.4119 1.0935 1.4133 1.0968 1.1034 1.1082 1.104 1.5274 1.1074 1.1118 1.5284 1.1081 1.1085 1.4127 1.0958 1.0961 1.1054 1.1037 1.1039 1.1056 1.1041 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">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 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">3 3 1 1 1 2 2 4 3 3 5 4 4 7 4 4 11 5 5 12 5 5 5 18 18 19 1 1 1 13 13 21 2 2 2 14 14 23 6 6 12 7 7 11 9 9 9 27 27 28 10 10 10 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">9 10 2 4 15 4 15 15 5 6 6 7 8 8 11 16 16 12 17 17 18 19 20 19 20 20 13 21 22 21 22 22 14 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">113.2649 114.6194 111.3348 108.7208 110.2916 113.3151 101.3828 111.664 119.4228 120.4685 120.1039 118.3304 121.6587 120.0087 120.7756 118.3439 120.8754 121.4886 118.8638 119.6476 110.9137 111.3527 111.3187 107.3701 108.766 106.9428 107.3074 109.3162 108.9331 111.7799 111.2225 108.2349 106.7763 109.2647 109.5413 111.5614 111.382 108.2844 119.6 120.0544 120.3453 119.7006 119.9743 120.3249 110.2774 110.6879 110.606 108.5101 108.4077 108.2779 110.2733 110.6675 110.7601 108.3955 108.5039 108.1618</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">9 9 9 3 3 3 10 10 10 3 3 3 1 1 2 2 15 15 3 3 6 6 3 3 5 5 4 4 8 8 4 4 4 7 7 7 4 4 16 16 5 5 17 17 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 6 6 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">3 3 3 9 9 9 3 3 3 10 10 10 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">2 4 15 13 21 22 1 4 15 14 23 24 5 6 5 6 5 6 7 8 7 8 11 16 11 16 12 17 12 17 18 19 20 18 19 20 12 25 12 25 11 26 11 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 7 26 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">65.0118 -169.4668 -46.7235 -179.2143 -57.8119 60.2728 66.7662 -56.1589 -175.9489 -171.0924 -50.2976 68.1728 167.2394 -13.5499 -68.4034 110.8073 45.3276 -135.4617 178.8869 -1.6521 -0.3268 179.1343 -178.8855 1.9353 0.3199 -178.8593 0.1048 179.986 -179.3655 0.5158 170.5685 -69.9233 49.3152 -9.9793 109.5289 -131.2326 -0.0815 -179.9172 179.0768 -0.7589 0.1297 179.9762 -179.7506 0.0959 -179.2798 -59.1942 60.8151 60.8782 -179.0362 -59.0269 -60.2292 59.8564 179.8657 -179.2766 -59.3498 60.6016 61.4059 -178.6674 -58.716 -59.7246 60.2022 -179.8464 -0.1422 -179.9882 179.6931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.583217"
                                 y3="0.853593"
                                 z3="-0.298314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.112054"
                                 y3="-1.042043"
                                 z3="0.953582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.753035"
                                 y3="0.322305"
                                 z3="0.742017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.677146"
                                 y3="0.526117"
                                 z3="0.299835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.736699"
                                 y3="0.126558"
                                 z3="1.140322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.953822"
                                 y3="1.126234"
                                 z3="-0.935198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.059853"
                                 y3="0.342591"
                                 z3="0.722161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.473106"
                                 y3="-0.514394"
                                 z3="2.463197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.009322"
                                 y3="0.837031"
                                 z3="-0.002836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.888673"
                                 y3="-1.943886"
                                 z3="-0.16996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.273249"
                                 y3="1.33624"
                                 z3="-1.342188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.325633"
                                 y3="0.943538"
                                 z3="-0.509957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.664016"
                                 y3="1.21619"
                                 z3="-1.318124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.673071"
                                 y3="-3.192035"
                                 z3="0.188982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.995027"
                                 y3="0.782621"
                                 z3="1.724461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.122551"
                                 y3="1.432077"
                                 z3="-1.577904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.88467"
                                 y3="0.040223"
                                 z3="1.363839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.344889"
                                 y3="-1.051325"
                                 z3="2.856203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.185733"
                                 y3="0.233919"
                                 z3="3.215124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.646007"
                                 y3="-1.244958"
                                 z3="2.400266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.287696"
                                 y3="-0.176214"
                                 z3="0.339602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.197981"
                                 y3="1.574683"
                                 z3="0.795653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.251794"
                                 y3="-1.454911"
                                 z3="-1.091304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.198187"
                                 y3="-2.123046"
                                 z3="-0.238554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.479113"
                                 y3="1.804248"
                                 z3="-2.301722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.35622"
                                 y3="1.106328"
                                 z3="-0.822192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.753107"
                                 y3="1.273455"
                                 z3="-1.22151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.299282"
                                 y3="2.189364"
                                 z3="-1.67408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.426088"
                                 y3="0.486429"
                                 z3="-2.103231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.533411"
                                 y3="-3.979622"
                                 z3="-0.558907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.360023"
                                 y3="-3.587494"
                                 z3="1.164582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.746784"
                                 y3="-2.978818"
                                 z3="0.266556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-4-13-12(14-5-2)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,10,12,11,7,6,5,4,3,1,2/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32OOCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s1;s2;s6;s7s11;s9;s10;s3;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/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">0.9370624 0.4782182 0.3827849</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="|"
                            dictRef="cc:occupation"
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                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.3757 1.3907 0.2844</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.7638 -3.6528 -1.1110 -1.3757 1.3907 0.2844</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.7490 -16.6075 -36.6505 -5.0992 6.5756 -13.8235 9.7677 6.6124 -16.9209 -11.0514</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2347.6632 -1053.7099 -726.5754 -141.1474 -129.5699 -145.2505 141.9211 -132.9065 139.0921 -609.4042 -535.2268 -287.3335 28.3343 -51.7122 -45.7851</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 dictRef="g:atomicType">
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                           </atom>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="3.047547"
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                                 id="a22"
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                                 x3="2.602084"
                                 y3="1.395927"
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                              </property>
                           </atom>
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                                 id="a26"
                                 x3="4.432577"
                                 y3="0.946181"
                                 z3="-0.777683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.894578"
                                 y3="1.637706"
                                 z3="-0.886159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.429302"
                                 y3="2.555053"
                                 z3="-1.361799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.726467"
                                 y3="0.928612"
                                 z3="-2.045443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.279836"
                                 y3="-4.136828"
                                 z3="-0.786118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.040134"
                                 y3="-3.834019"
                                 z3="0.963968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.561847"
                                 y3="-3.328099"
                                 z3="0.172358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" 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"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-4-13-12(14-5-2)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,10,12,11,7,6,5,4,3,1,2/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32OOCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s1;s2;s6;s7s11;s9;s10;s3;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.419566 0.000000 1.450404 1.479575 0.000000 2.417621 2.509254 1.523937 0.000000 3.742450 3.170161 2.549188 1.427699 0.000000 2.728561 3.536119 2.551912 1.415184 2.463305 0.000000 4.849580 4.463838 3.840413 2.443196 1.417691 2.810394 0.000000 4.383587 3.209955 2.974819 2.574704 1.520525 3.867861 2.545201 0.000000 1.479168 2.963741 2.446711 3.762401 4.951792 4.205652 6.177396 5.268032 0.000000 3.015652 1.482301 2.492722 2.994213 3.727234 3.568085 4.733892 4.100446 3.724980 0.000000 4.134617 4.737720 3.853992 2.457856 2.853816 1.411921 2.443716 4.374098 5.608142 4.620511 0.000000 5.017138 5.115531 4.357688 2.833881 2.469878 2.441290 1.413285 3.855482 6.460655 5.118846 1.412748 0.000000 2.421774 4.317056 3.750964 4.825529 6.145473 4.873910 7.232926 6.660516 1.527359 4.754506 6.203242 7.268795 0.000000 4.289983 2.416838 3.780286 4.437316 4.958824 5.087725 5.961592 4.998830 4.620647 1.528413 6.075204 6.461148 5.621002 0.000000 2.110308 2.017514 1.110303 2.191900 2.784071 3.372955 4.151854 2.741243 2.616453 3.360314 4.573898 4.885162 4.044196 4.429794 0.000000 2.310910 3.710452 2.729999 2.160510 3.442862 1.093478 3.903588 4.733137 3.715323 3.632274 2.184901 3.439291 4.091091 5.132863 3.630737 0.000000 5.837805 5.207898 4.717426 3.435876 2.171206 3.907220 1.096830 2.730964 7.102092 5.521996 3.436195 2.175776 8.230949 6.604790 4.879891 5.000386 0.000000 5.460049 4.175335 4.055245 3.479325 2.174202 4.634601 2.638067 1.103365 6.369800 4.910494 4.867563 4.048399 7.759650 5.679142 3.836515 5.593279 2.362990 0.000000 4.399417 3.576798 3.095679 2.971193 2.183417 4.276928 3.217567 1.108239 5.097610 4.729318 4.885788 4.458566 6.496420 5.639914 2.483070 5.046400 3.397059 1.782055 0.000000 4.243328 2.526194 2.796751 2.835560 2.179738 4.193727 3.339278 1.103963 4.963045 3.436854 4.897315 4.554301 6.421109 4.099496 2.624925 4.921889 3.596562 1.794399 1.777638 0.000000 2.120827 2.603369 2.689330 4.133856 5.220848 4.726455 6.514959 5.357281 1.107392 3.285998 6.134340 6.908799 2.194150 3.859901 2.890709 4.312210 7.388327 6.428880 5.290982 4.830536 0.000000 2.119256 3.377012 2.704313 4.024486 5.028697 4.654563 6.298318 5.137714 1.111808 4.445583 6.011739 6.722454 2.190514 5.310941 2.400292 4.322816 7.140079 6.226481 4.739670 4.917501 1.798042 0.000000 2.632366 2.123463 2.679286 3.209392 4.255426 3.403901 5.188367 4.872474 3.335808 1.108144 4.531953 5.313645 4.061903 2.192918 3.675209 3.140944 6.099728 5.752654 5.406731 4.343692 3.007407 4.252802 0.000000 3.535613 2.127217 2.820234 2.726493 3.215417 3.187353 3.976953 3.781419 4.530684 1.108455 3.967473 4.309553 5.541079 2.190903 3.725432 3.497353 4.725321 4.437793 4.601524 3.274443 4.260895 5.193302 1.796494 0.000000 4.750575 5.613730 4.728838 3.448557 3.949556 2.178041 3.439998 5.469828 6.195441 5.341417 1.095755 2.181901 6.558343 6.779414 5.501997 2.521893 4.345307 5.942678 5.960052 5.974536 6.774077 6.676330 5.077583 4.705937 0.000000 6.080995 6.176720 5.453724 3.929934 3.457785 3.438003 2.178677 4.723443 7.532733 6.097434 2.181952 1.096080 8.283970 7.387590 5.960841 4.352554 2.503464 4.721438 5.330253 5.469336 7.994282 7.792819 6.284942 5.213987 2.519750 0.000000 3.394528 5.011508 4.598423 5.800585 7.063963 5.951117 8.216346 7.427816 2.173720 5.516398 7.293375 8.326148 1.105426 6.177756 4.730076 5.193656 9.182635 8.530735 7.181609 7.117608 2.546268 2.536088 4.874939 6.400574 7.661824 9.353384 0.000000 2.669058 4.911890 4.040622 4.877916 6.197221 4.748883 7.165856 6.839620 2.177625 5.398440 5.974343 7.083077 1.103702 6.442179 4.284769 3.930099 8.177342 7.922440 6.602812 6.775607 3.109219 2.539028 4.699309 6.040024 6.237392 8.046042 1.792985 0.000000 2.681269 4.426968 4.041044 4.981841 6.366529 4.835157 7.370779 7.015813 2.176741 4.507544 6.113878 7.275519 1.103902 5.323234 4.583565 3.935201 8.408227 8.092697 7.016056 6.722462 2.538754 3.107770 3.629247 5.276921 6.358655 8.256968 1.791992 1.789130 0.000000 5.013198 3.392023 4.636844 5.099463 5.632503 5.526114 6.463048 5.826154 5.419874 2.174726 6.378086 6.805029 6.237337 1.105600 5.401618 5.517383 7.104490 6.426659 6.562856 4.983541 4.688601 6.217632 2.547782 2.534504 6.960510 7.646484 6.813340 7.052155 5.764598 0.000000 4.903328 2.662716 4.101513 4.676938 4.888893 5.528215 5.880550 4.644831 5.247428 2.178629 6.424329 6.578511 6.412448 1.104143 4.566751 5.761714 6.361263 5.177391 5.328390 3.646364 4.486826 5.767625 3.108938 2.542760 7.229958 7.472231 6.944025 7.206772 6.241442 1.792192 0.000000 4.310921 2.674487 4.019126 4.980157 5.632977 5.657829 6.760227 5.578344 4.277963 2.179783 6.786027 7.274396 5.203865 1.104122 4.543353 5.554965 7.440317 6.347503 6.050511 4.640695 3.342426 4.959667 2.537321 3.108545 7.473862 8.251910 5.587603 6.141465 4.939086 1.793397 1.788355 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8579249 0.4534344 0.3779252</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= 172 172 173 173 173 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 7260 NPrTT= 36394 LenC2= 6818 LenP2D= 22592.</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= 176 RedAO= T EigKep= 7.25D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32.</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">-617.395263378554</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.493211997848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097948619293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.673462194705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180250196858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.677856269209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004394074504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682567361264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004711092055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682861184351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293823086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682879542354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018358003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682882099413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002557059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682837224501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044874911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682837463876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000239374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682837451269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682837526067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682837528317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682837528454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682837528465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.682837528485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-617.682837528</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.151972732966e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.301184460210e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.137598874541e+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=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   402653184 MDV=   281225855</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225855 LenY=   281194438</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=  15576 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">-2.62414498e-01 -1.89120645e-01 -1.58964387e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003931464 0.011181027 -0.008174632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006798109 -0.014855644 0.020269796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001369724 0.009256964 -0.002868014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001760109 0.002928059 0.003617289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003117770 -0.002784713 0.002848396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008318344 0.004521304 -0.009700369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002214792 -0.001370543 0.001779079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006152843 -0.010783022 0.010528097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001001961 -0.000387301 -0.003780748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996253 -0.001027003 0.001159373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001935354 0.002927162 -0.007134896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011712736 0.002557246 -0.004126112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005432283 0.001955822 -0.002730173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000925871 -0.005528845 -0.001391840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003364468 0.002370701 -0.000123036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000485514 -0.000347926 0.002042396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003567227 -0.002125913 0.003992596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005858895 0.000131032 0.000487218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002217817 0.003369014 0.004889290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000119211 0.002153714 0.001002872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004066521 0.000621917 0.001511225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005426276 0.001661297 0.003660266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226878 -0.002498269 -0.003429238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002080172 -0.003858348 -0.005298372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001129556 0.002423037 -0.005105805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004815671 0.000819740 -0.001497933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007014248 0.000279212 0.000775127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001264870 0.004090245 0.001100859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000871602 -0.004579297 -0.001163287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000983335 -0.004781304 -0.004977934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003348558 -0.000744254 0.003023902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004305720 0.002424888 -0.001185391</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.020269796</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004916676</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">-617.692144151386</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692168112868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023961482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692168064075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692168156201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692168160501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692168161532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692168161537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692168161552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-617.692168162</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.145015508573e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.265458851422e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.120191036859e+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=124199858.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113654 IEndB=      113654 NGot=   402653184 MDV=   281225855</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   281225855 LenY=   281194438</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=  15576 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="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                     <array dataType="xsd:string" dictRef="x:label" size="176">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="176">-18.764548 -18.757453 -9.991073 -9.940988 -9.931853 -9.912834 -9.906393 -9.901098 -9.898327 -9.898087 -9.895416 -9.886532 -9.884494 -9.882094 -0.957597 -0.900028 -0.774451 -0.705203 -0.692063 -0.673515 -0.668141 -0.616450 -0.592667 -0.557162 -0.541509 -0.522117 -0.506197 -0.454218 -0.451337 -0.437400 -0.411819 -0.406119 -0.399146 -0.393902 -0.378008 -0.365277 -0.357940 -0.348898 -0.337724 -0.336648 -0.334896 -0.328729 -0.314981 -0.309828 -0.305976 -0.298004 -0.296652 -0.284911 -0.250039 -0.221139 -0.216906 -0.210691 -0.207427 -0.038382 -0.028485 0.067619 0.073261 0.090181 0.093558 0.102327 0.107442 0.110581 0.114786 0.124056 0.132994 0.141811 0.144074 0.149343 0.158562 0.168287 0.171247 0.173666 0.176180 0.178991 0.184773 0.186546 0.189129 0.194723 0.199618 0.203691 0.213682 0.225813 0.235962 0.247238 0.258336 0.267685 0.274009 0.277618 0.284059 0.287393 0.292235 0.295744 0.304055 0.315111 0.321735 0.330509 0.341974 0.349492 0.358466 0.369598 0.371584 0.383896 0.389984 0.398477 0.406183 0.412896 0.423615 0.430093 0.447781 0.455572 0.471032 0.481711 0.491439 0.506303 0.522624 0.546609 0.562985 0.570823 0.622880 0.632608 0.652507 0.659023 0.716823 0.739354 0.764500 0.812496 0.833770 0.843528 0.863449 0.871323 0.891726 0.910582 0.928998 0.946601 0.955496 0.976092 1.004428 1.015889 1.027293 1.030175 1.071469 1.078555 1.080036 1.087331 1.093489 1.114797 1.131827 1.137060 1.147834 1.159938 1.161847 1.194537 1.239569 1.243318 1.280658 1.287970 1.308534 1.334290 1.415443 1.494832 1.733087 1.821281 22.327927 22.509614 22.517465 22.547264 22.584263 22.597766 22.630516 22.637414 22.652474 22.681430 22.712663 22.798880 41.546282 41.577417</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="176">29.116858 29.117455 15.960131 15.959575 15.959727 15.955595 15.953621 15.955914 15.955756 15.954921 15.954315 15.956648 15.955541 15.956696 2.363661 2.640788 1.499896 1.540110 1.508022 1.536037 1.601383 1.534405 1.618755 1.454854 1.493028 1.474516 1.544827 1.361715 1.281478 1.258409 1.164712 1.190589 1.154657 1.240605 1.294777 0.967940 1.272531 1.373367 1.188650 1.279961 1.227880 1.332125 1.184537 1.180210 1.138463 1.437200 1.530119 1.660132 2.116801 1.538150 1.919121 1.339296 2.094316 1.488123 1.403074 1.995852 1.912136 1.061468 1.327014 1.443429 1.241245 1.370239 1.275079 1.183578 1.323178 1.184849 1.216617 1.197914 1.162193 1.332119 1.064956 1.244293 1.256916 1.177734 1.122859 1.166404 1.172752 1.395738 1.387280 1.420081 1.606131 1.628724 1.207258 1.341093 1.318665 1.384263 1.470273 1.395683 1.169177 1.401788 1.343422 1.592422 1.540700 1.332267 1.563969 1.465560 1.977369 1.538218 1.961275 1.894857 1.690750 2.532322 1.861639 1.681160 2.111078 1.731647 1.942457 2.015914 2.010981 2.423507 1.933643 2.017502 1.808347 2.082608 2.014467 1.849983 1.839958 2.013017 2.695577 2.182818 2.456652 2.116304 2.739920 2.297447 2.530601 2.544873 2.767090 2.700076 2.996070 2.889816 2.913741 2.977346 2.956097 2.999488 2.900374 2.953843 2.893710 2.971861 2.839405 2.968775 2.591830 2.583693 2.573851 2.624455 2.646752 2.679001 2.709920 2.742178 2.640757 2.899548 2.726074 2.673450 2.722756 3.106373 2.637132 2.662591 2.960873 2.829634 2.955934 2.950753 5.286133 5.227885 57.408391 57.403755 57.404038 57.412377 57.402445 57.398604 57.384233 57.387600 57.392138 57.394187 57.395716 57.383856 105.844355 105.845306</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.145015508573D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1937.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 10:10:51 2017</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.298368 -0.250407 -0.111204 0.227811 0.313293 -0.378553 -0.420794 -0.858787 -0.217771 -0.232725 -0.246613 -0.232582 -0.694873 -0.692723 0.207546 0.288796 0.239418 0.225693 0.231648 0.271371 0.216545 0.198416 0.220209 0.215710 0.230137 0.227173 0.208130 0.229784 0.225224 0.208621 0.228025 0.221852</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="48">-9.91283 -9.90639 -9.90110 -9.89833 -9.89809 -9.89542 -9.88653 -9.88449 -9.88209 -0.95760 -0.90003 -0.77445 -0.70520 -0.69206 -0.67351 -0.66814 -0.61645 -0.59267 -0.55716 -0.54151 -0.52212 -0.50620 -0.45422 -0.45134 -0.43740 -0.41182 -0.40612 -0.39915 -0.39390 -0.37801 -0.36528 -0.35794 -0.34890 -0.33772 -0.33665 -0.33490 -0.32873 -0.31498 -0.30983 -0.30598 -0.29800 -0.29665 -0.28491 -0.25004 -0.22114 -0.21691 -0.21069 -0.20743</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.03838 -0.02848 0.06762 0.07326 0.09018 0.09356 0.10233 0.10744 0.11058 0.11479 0.12406 0.13299 0.14181 0.14407 0.14934 0.15856 0.16829 0.17125 0.17367 0.17618 0.17899 0.18477 0.18655 0.18913 0.19472 0.19962 0.20369 0.21368 0.22581 0.23596 0.24724 0.25834 0.26768 0.27401 0.27762 0.28406 0.28739 0.29223 0.29574 0.30406 0.31511 0.32173 0.33051 0.34197 0.34949 0.35847 0.36960 0.37158 0.38390 0.38998 0.39848 0.40618 0.41290 0.42361 0.43009 0.44778 0.45557 0.47103 0.48171 0.49144 0.50630 0.52262 0.54661 0.56298 0.57082 0.62288 0.63261 0.65251 0.65902 0.71682 0.73935 0.76450 0.81250 0.83377 0.84353 0.86345 0.87132 0.89173 0.91058 0.92900 0.94660 0.95550 0.97609 1.00443 1.01589 1.02729 1.03017 1.07147 1.07855 1.08004 1.08733 1.09349 1.11480 1.13183 1.13706 1.14783 1.15994 1.16185 1.19454 1.23957 1.24332 1.28066 1.28797 1.30853 1.33429 1.41544 1.49483 1.73309 1.82128 22.32793 22.50961 22.51746 22.54726 22.58426 22.59777 22.63052 22.63741 22.65247 22.68143 22.71266 22.79888 41.54628 41.57742</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="176">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="176">-18.76455 -18.75745 -9.99107 -9.94099 -9.93185 -9.91283 -9.90639 -9.90110 -9.89833 -9.89809 -9.89542 -9.88653 -9.88449 -9.88209 -0.95760 -0.90003 -0.77445 -0.70520 -0.69206 -0.67351 -0.66814 -0.61645 -0.59267 -0.55716 -0.54151 -0.52212 -0.50620 -0.45422 -0.45134 -0.43740 -0.41182 -0.40612 -0.39915 -0.39390 -0.37801 -0.36528 -0.35794 -0.34890 -0.33772 -0.33665 -0.33490 -0.32873 -0.31498 -0.30983 -0.30598 -0.29800 -0.29665 -0.28491 -0.25004 -0.22114 -0.21691 -0.21069 -0.20743 -0.03838 -0.02848 0.06762 0.07326 0.09018 0.09356 0.10233 0.10744 0.11058 0.11479 0.12406 0.13299 0.14181 0.14407 0.14934 0.15856 0.16829 0.17125 0.17367 0.17618 0.17899 0.18477 0.18655 0.18913 0.19472 0.19962 0.20369 0.21368 0.22581 0.23596 0.24724 0.25834 0.26768 0.27401 0.27762 0.28406 0.28739 0.29223 0.29574 0.30406 0.31511 0.32173 0.33051 0.34197 0.34949 0.35847 0.36960 0.37158 0.38390 0.38998 0.39848 0.40618 0.41290 0.42361 0.43009 0.44778 0.45557 0.47103 0.48171 0.49144 0.50630 0.52262 0.54661 0.56298 0.57082 0.62288 0.63261 0.65251 0.65902 0.71682 0.73935 0.76450 0.81250 0.83377 0.84353 0.86345 0.87132 0.89173 0.91058 0.92900 0.94660 0.95550 0.97609 1.00443 1.01589 1.02729 1.03017 1.07147 1.07855 1.08004 1.08733 1.09349 1.11480 1.13183 1.13706 1.14783 1.15994 1.16185 1.19454 1.23957 1.24332 1.28066 1.28797 1.30853 1.33429 1.41544 1.49483 1.73309 1.82128 22.32793 22.50961 22.51746 22.54726 22.58426 22.59777 22.63052 22.63741 22.65247 22.68143 22.71266 22.79888 41.54628 41.57742</array>
                        <matrix cols="176"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="176">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="176">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="176">1.13238 0.85933 0.94077 0.92886 0.97526 1.28217 1.15717 0.19506 0.44605 0.37976 1.13243 0.85932 0.94680 0.91124 1.30168 0.96941 1.12935 0.47983 0.18898 0.34411 1.17456 0.81388 0.75498 0.60955 0.86670 0.73458 0.88238 0.05220 0.08676 0.14570 1.17435 0.81386 0.75066 0.44380 0.88584 0.80410 0.90922 -0.15021 0.20029 -0.08429 1.17442 0.81390 0.75513 0.41701 0.91785 0.76539 0.88663 -0.13501 0.16546 -0.06584 1.17439 0.81400 0.75376 0.54833 0.94092 0.76062 0.91049 0.09202 0.22395 0.15039 1.17440 0.81404 0.75254 0.54332 0.91998 0.78014 0.91061 0.12627 0.24714 0.14184 1.17418 0.81428 0.72119 0.74264 0.93963 0.92417 0.87252 0.25446 0.23104 0.16659 1.17443 0.81419 0.74625 0.59798 0.70296 0.96023 0.91384 0.02878 0.16199 0.10855 1.17441 0.81425 0.74548 0.60259 0.94886 0.82688 0.80657 0.16751 0.03537 0.10110 1.17440 0.81414 0.75248 0.53077 0.91330 0.77589 0.91892 -0.02802 0.24520 0.14750 1.17442 0.81414 0.75583 0.52963 0.93577 0.76544 0.90029 0.12195 0.22397 0.01112 1.17423 0.81435 0.72666 0.68041 0.90696 0.92077 0.88842 0.18971 0.21862 0.16398 1.17423 0.81434 0.72651 0.68197 0.91749 0.87520 0.92145 0.21524 0.13914 0.21634 0.51697 0.28298 0.51244 0.20782 0.51689 0.25262 0.51191 0.26537 0.50763 0.26522 0.50535 0.23024 0.51389 0.26901 0.51550 0.29335 0.51423 0.27389 0.51475 0.27186 0.51623 0.25803 0.51627 0.25924 0.50827 0.28553 0.50894 0.26258 0.50901 0.26585 0.50805 0.28693 0.50912 0.26631 0.50938 0.26921</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.296840 -0.263148 -0.121273 0.252364 0.305061 -0.368868 -0.410278 -0.840693 -0.209190 -0.223020 -0.244591 -0.232585 -0.684108 -0.681922 0.200044 0.279734 0.230489 0.222718 0.227147 0.264416 0.217096 0.191146 0.211879 0.213388 0.225733 0.224483 0.206198 0.228483 0.225139 0.205023 0.224569 0.221406</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">-2.28886689e-01 -1.10907708e-01 6.22479815e-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">-0.5818 -0.2819 0.0158</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6467</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.8455 -85.9859 -81.6377</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7808 1.2381 1.5867</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3109 -4.8295 -0.4813 -1.7808 1.2381 1.5867</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">7.8731 -11.8418 -33.0849 -7.1074 12.4257 -11.7513 12.5236 7.7256 -15.4260 -10.4868</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2372.6644 -1127.7054 -757.0824 -96.3056 -125.8884 -103.8353 110.9471 -127.4569 100.5374 -636.9237 -542.8267 -313.6326 22.2603 -46.3488 -28.4334</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">-617.6921682</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.424E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.399E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9484961,-3.5906465,-0.3578496,-1.3239566,0.9204925,1.1796609</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H18O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2288867 -0.1109077 0.0062248</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.63398216"
                        y3="0.84657981"
                        z3="-0.37093348">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000057842 0.000049632 -0.000108753</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000021970 0.000203308 0.000009912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000031033 -0.000248192 0.000169299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033884 0.000062778 -0.000034215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000018489 0.000008400 0.000004409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001757 -0.000012425 0.000011561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000001036 -0.000008471 -0.000005887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000027946 -0.000034670 0.000050649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027713 0.000012134 0.000006030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019422 -0.000070127 -0.000092360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008137 0.000001402 0.000013448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000007447 -0.000010495 0.000006605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009767 0.000014857 -0.000035092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000043425 -0.000003041 0.000019457</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006075 0.000014586 -0.000009589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006323 0.000004787 0.000007673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004437 -0.000005934 0.000007545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002351 0.000011101 -0.000008995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006424 -0.000002723 -0.000009692</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003047 -0.000005007 -0.000017669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007754 -0.000011275 -0.000001892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000379 0.000007615 0.000001326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004007 0.000013126 0.000017499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000008108 0.000002851 0.000009995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002080 0.000000775 0.000007253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000976 -0.000001702 0.000015535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002708 0.000001107 0.000009224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005187 0.000001326 0.000007062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002278 0.000007470 0.000006793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000014408 -0.000003678 -0.000018347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000749 0.000003135 -0.000016125</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013044 -0.000002650 -0.000022657</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.13243312"
                        y3="-1.17491736"
                        z3="0.86044704"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.78650925"
                        y3="0.24695936"
                        z3="0.6419418"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.67050245"
                        y3="0.4597717"
                        z3="0.24924466"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.69895999"
                        y3="0.20820448"
                        z3="1.2070097"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.00649132"
                        y3="0.88681737"
                        z3="-1.05746499"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.04754685"
                        y3="0.3906622"
                        z3="0.8096811"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.37732895"
                        y3="-0.2329733"
                        z3="2.62613335"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05712985"
                        y3="0.9185685"
                        z3="0.02580941"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.84782228"
                        y3="-2.06370395"
                        z3="-0.29119136"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.35539367"
                        y3="1.06352308"
                        z3="-1.43529764"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.38145314"
                        y3="0.81264692"
                        z3="-0.49715123"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.82167295"
                        y3="1.54827708"
                        z3="-1.13684497"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.47029155"
                        y3="-3.42104535"
                        z3="0.0346948"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.01027136"
                        y3="0.68255517"
                        z3="1.63841486"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.19522654"
                        y3="1.08937055"
                        z3="-1.76210351"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.8446843"
                        y3="0.20009041"
                        z3="1.53857767"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.29308878"
                        y3="-0.53737956"
                        z3="3.16104906"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.91151532"
                        y3="0.58724441"
                        z3="3.20790133"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.66527074"
                        y3="-1.07657608"
                        z3="2.63252135"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.42524714"
                        y3="-0.10019263"
                        z3="0.25588214"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.14423656"
                        y3="1.53607779"
                        z3="0.94624992"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.28636511"
                        y3="-1.62442482"
                        z3="-1.20917654"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.24830022"
                        y3="-2.14567064"
                        z3="-0.4342603"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.60208378"
                        y3="1.39592657"
                        z3="-2.44985715"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.43257674"
                        y3="0.94618147"
                        z3="-0.77768316"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.89457783"
                        y3="1.63770567"
                        z3="-0.88615867"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.42930208"
                        y3="2.55505325"
                        z3="-1.36179938"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.72646693"
                        y3="0.92861222"
                        z3="-2.04544293"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.27983601"
                        y3="-4.13682824"
                        z3="-0.7861179"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.04013424"
                        y3="-3.8340192"
                        z3="0.96396806"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.56184737"
                        y3="-3.32809887"
                        z3="0.17235796"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" 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"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H18O2/c1-4-13-12(14-5-2)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,10,12,11,7,6,5,4,3,1,2/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32OOCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s1;s2;s6;s7s11;s9;s10;s3;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221907</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H18O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.63398"
                        y3="0.84658"
                        z3="-0.37093"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.13243"
                        y3="-1.17492"
                        z3="0.86045"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.78651"
                        y3="0.24696"
                        z3="0.64194"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6705"
                        y3="0.45977"
                        z3="0.24925"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.69896"
                        y3="0.2082"
                        z3="1.20701"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.00649"
                        y3="0.88682"
                        z3="-1.05747"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.04755"
                        y3="0.39066"
                        z3="0.80968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.37733"
                        y3="-0.23297"
                        z3="2.62613"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.05713"
                        y3="0.91857"
                        z3="0.02581"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.84782"
                        y3="-2.0637"
                        z3="-0.29119"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.35539"
                        y3="1.06352"
                        z3="-1.4353"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.38145"
                        y3="0.81265"
                        z3="-0.49715"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.82167"
                        y3="1.54828"
                        z3="-1.13685"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.47029"
                        y3="-3.42105"
                        z3="0.0347"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.01027"
                        y3="0.68256"
                        z3="1.63842"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.19523"
                        y3="1.08937"
                        z3="-1.7621"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.84468"
                        y3="0.20009"
                        z3="1.53858"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.29309"
                        y3="-0.53738"
                        z3="3.16105"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.91152"
                        y3="0.58724"
                        z3="3.2079"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.66527"
                        y3="-1.07658"
                        z3="2.63252"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.42525"
                        y3="-0.10019"
                        z3="0.25588"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.14424"
                        y3="1.53608"
                        z3="0.94625"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.28636"
                        y3="-1.62443"
                        z3="-1.20918"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.2483"
                        y3="-2.14567"
                        z3="-0.43426"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.60208"
                        y3="1.39593"
                        z3="-2.44986"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.43258"
                        y3="0.94618"
                        z3="-0.77768"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.89458"
                        y3="1.63771"
                        z3="-0.88616"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.4293"
                        y3="2.55505"
                        z3="-1.3618"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.72647"
                        y3="0.92861"
                        z3="-2.04544"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.27984"
                        y3="-4.13683"
                        z3="-0.78612"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.04013"
                        y3="-3.83402"
                        z3="0.96397"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.56185"
                        y3="-3.3281"
                        z3="0.17236"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a25" 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"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
               </bondArray>
               <formula concise="C12H18O2"/>
               <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/C12H18O2/c1-4-13-12(14-5-2)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,10,12,11,7,6,5,4,3,1,2/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32OOCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s1;s2;s6;s7s11;s9;s10;s3;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5820.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=000221907-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000221907</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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">0.000236 0.000052 0.047681 0.012938</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">-3.853462e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">913.0741158771</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">176</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.633982"
                                 y3="0.84658"
                                 z3="-0.370933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.132433"
                                 y3="-1.174917"
                                 z3="0.860447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.786509"
                                 y3="0.246959"
                                 z3="0.641942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.670502"
                                 y3="0.459772"
                                 z3="0.249245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.69896"
                                 y3="0.208204"
                                 z3="1.20701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.006491"
                                 y3="0.886817"
                                 z3="-1.057465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.047547"
                                 y3="0.390662"
                                 z3="0.809681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.377329"
                                 y3="-0.232973"
                                 z3="2.626133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.05713"
                                 y3="0.918568"
                                 z3="0.025809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.847822"
                                 y3="-2.063704"
                                 z3="-0.291191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.355394"
                                 y3="1.063523"
                                 z3="-1.435298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.381453"
                                 y3="0.812647"
                                 z3="-0.497151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.821673"
                                 y3="1.548277"
                                 z3="-1.136845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.470292"
                                 y3="-3.421045"
                                 z3="0.034695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.010271"
                                 y3="0.682555"
                                 z3="1.638415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.195227"
                                 y3="1.089371"
                                 z3="-1.762104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.844684"
                                 y3="0.20009"
                                 z3="1.538578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.293089"
                                 y3="-0.53738"
                                 z3="3.161049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.911515"
                                 y3="0.587244"
                                 z3="3.207901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.665271"
                                 y3="-1.076576"
                                 z3="2.632521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.425247"
                                 y3="-0.100193"
                                 z3="0.255882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.144237"
                                 y3="1.536078"
                                 z3="0.94625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.286365"
                                 y3="-1.624425"
                                 z3="-1.209177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.2483"
                                 y3="-2.145671"
                                 z3="-0.43426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.602084"
                                 y3="1.395927"
                                 z3="-2.449857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.432577"
                                 y3="0.946181"
                                 z3="-0.777683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.894578"
                                 y3="1.637706"
                                 z3="-0.886159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.429302"
                                 y3="2.555053"
                                 z3="-1.361799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.726467"
                                 y3="0.928612"
                                 z3="-2.045443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.279836"
                                 y3="-4.136828"
                                 z3="-0.786118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.040134"
                                 y3="-3.834019"
                                 z3="0.963968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.561847"
                                 y3="-3.328099"
                                 z3="0.172358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" 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"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-4-13-12(14-5-2)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,10,12,11,7,6,5,4,3,1,2/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32OOCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s1;s2;s6;s7s11;s9;s10;s3;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.419566 0.000000 1.450404 1.479574 0.000000 2.417620 2.509253 1.523936 0.000000 3.742450 3.170160 2.549188 1.427700 0.000000 2.728561 3.536118 2.551911 1.415184 2.463306 0.000000 4.849580 4.463838 3.840413 2.443196 1.417691 2.810394 0.000000 4.383587 3.209955 2.974818 2.574703 1.520524 3.867860 2.545201 0.000000 1.479168 2.963741 2.446712 3.762401 4.951792 4.205652 6.177396 5.268032 0.000000 3.015652 1.482301 2.492721 2.994213 3.727234 3.568084 4.733892 4.100445 3.724980 0.000000 4.134617 4.737721 3.853992 2.457857 2.853816 1.411921 2.443716 4.374098 5.608142 4.620511 0.000000 5.017138 5.115530 4.357688 2.833881 2.469878 2.441290 1.413285 3.855481 6.460655 5.118846 1.412748 0.000000 2.421775 4.317056 3.750964 4.825528 6.145473 4.873910 7.232926 6.660516 1.527358 4.754506 6.203242 7.268795 0.000000 4.289983 2.416838 3.780286 4.437316 4.958823 5.087725 5.961592 4.998830 4.620647 1.528413 6.075204 6.461148 5.621002 0.000000 2.110308 2.017513 1.110303 2.191900 2.784071 3.372954 4.151854 2.741243 2.616454 3.360314 4.573899 4.885162 4.044196 4.429793 0.000000 2.310911 3.710452 2.730000 2.160511 3.442863 1.093478 3.903588 4.733137 3.715324 3.632275 2.184901 3.439290 4.091091 5.132864 3.630737 0.000000 5.837805 5.207898 4.717425 3.435876 2.171206 3.907221 1.096830 2.730963 7.102092 5.521995 3.436196 2.175776 8.230949 6.604790 4.879890 5.000386 0.000000 5.460048 4.175335 4.055245 3.479325 2.174202 4.634602 2.638068 1.103365 6.369800 4.910494 4.867564 4.048399 7.759650 5.679142 3.836514 5.593280 2.362990 0.000000 4.399416 3.576797 3.095678 2.971192 2.183416 4.276928 3.217567 1.108239 5.097610 4.729317 4.885788 4.458566 6.496420 5.639913 2.483069 5.046400 3.397059 1.782055 0.000000 4.243328 2.526194 2.796751 2.835559 2.179737 4.193726 3.339277 1.103963 4.963045 3.436854 4.897315 4.554301 6.421109 4.099496 2.624925 4.921890 3.596561 1.794398 1.777638 0.000000 2.120827 2.603368 2.689330 4.133856 5.220848 4.726454 6.514959 5.357281 1.107392 3.285998 6.134341 6.908799 2.194150 3.859900 2.890709 4.312211 7.388327 6.428880 5.290982 4.830536 0.000000 2.119257 3.377012 2.704314 4.024486 5.028698 4.654563 6.298319 5.137714 1.111808 4.445583 6.011740 6.722454 2.190514 5.310941 2.400293 4.322817 7.140079 6.226482 4.739670 4.917502 1.798043 0.000000 2.632367 2.123463 2.679286 3.209393 4.255426 3.403901 5.188367 4.872474 3.335808 1.108145 4.531954 5.313645 4.061903 2.192918 3.675209 3.140944 6.099728 5.752654 5.406730 4.343693 3.007407 4.252803 0.000000 3.535613 2.127217 2.820234 2.726494 3.215417 3.187353 3.976953 3.781418 4.530683 1.108454 3.967474 4.309553 5.541079 2.190903 3.725432 3.497354 4.725321 4.437793 4.601523 3.274443 4.260895 5.193302 1.796494 0.000000 4.750575 5.613730 4.728838 3.448557 3.949556 2.178042 3.439998 5.469828 6.195442 5.341417 1.095755 2.181901 6.558343 6.779415 5.501997 2.521892 4.345307 5.942678 5.960052 5.974536 6.774077 6.676331 5.077583 4.705937 0.000000 6.080995 6.176719 5.453724 3.929934 3.457785 3.438003 2.178677 4.723442 7.532733 6.097434 2.181952 1.096080 8.283970 7.387590 5.960841 4.352554 2.503465 4.721437 5.330253 5.469336 7.994283 7.792819 6.284942 5.213987 2.519750 0.000000 3.394529 5.011508 4.598424 5.800585 7.063963 5.951117 8.216346 7.427816 2.173720 5.516399 7.293376 8.326148 1.105426 6.177756 4.730077 5.193656 9.182635 8.530736 7.181609 7.117609 2.546269 2.536088 4.874940 6.400574 7.661824 9.353384 0.000000 2.669058 4.911890 4.040623 4.877915 6.197221 4.748883 7.165856 6.839619 2.177625 5.398440 5.974343 7.083077 1.103702 6.442178 4.284769 3.930099 8.177341 7.922440 6.602812 6.775607 3.109218 2.539028 4.699309 6.040024 6.237392 8.046043 1.792984 0.000000 2.681270 4.426968 4.041045 4.981841 6.366529 4.835157 7.370779 7.015813 2.176740 4.507544 6.113879 7.275519 1.103902 5.323234 4.583566 3.935201 8.408227 8.092697 7.016055 6.722462 2.538754 3.107770 3.629247 5.276921 6.358655 8.256968 1.791992 1.789130 0.000000 5.013198 3.392023 4.636843 5.099463 5.632503 5.526113 6.463048 5.826154 5.419873 2.174726 6.378086 6.805029 6.237336 1.105601 5.401618 5.517383 7.104490 6.426659 6.562855 4.983541 4.688600 6.217632 2.547781 2.534504 6.960511 7.646484 6.813341 7.052155 5.764598 0.000000 4.903328 2.662716 4.101513 4.676938 4.888893 5.528215 5.880550 4.644831 5.247428 2.178629 6.424329 6.578511 6.412448 1.104143 4.566751 5.761715 6.361262 5.177390 5.328390 3.646364 4.486826 5.767626 3.108938 2.542759 7.229958 7.472230 6.944025 7.206772 6.241442 1.792192 0.000000 4.310921 2.674488 4.019126 4.980156 5.632976 5.657828 6.760227 5.578344 4.277962 2.179783 6.786027 7.274396 5.203866 1.104121 4.543353 5.554965 7.440317 6.347503 6.050510 4.640695 3.342426 4.959668 2.537321 3.108544 7.473862 8.251910 5.587603 6.141465 4.939086 1.793397 1.788355 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H18O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.495181"
                                 y3="-1.041056"
                                 z3="0.160475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.018281"
                                 y3="1.32524"
                                 z3="0.326329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.579324"
                                 y3="-0.043018"
                                 z3="0.67893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.82713"
                                 y3="-0.369644"
                                 z3="0.191504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.945331"
                                 y3="0.295063"
                                 z3="0.779822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.026375"
                                 y3="-1.310635"
                                 z3="-0.846564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.241425"
                                 y3="-0.008775"
                                 z3="0.292307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.773669"
                                 y3="1.297651"
                                 z3="1.910017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.842462"
                                 y3="-0.968703"
                                 z3="0.766721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.96601"
                                 y3="1.636529"
                                 z3="-1.121974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.324813"
                                 y3="-1.600865"
                                 z3="-1.319159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.438149"
                                 y3="-0.945305"
                                 z3="-0.747686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.693288"
                                 y3="-2.056533"
                                 z3="0.114382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.658349"
                                 y3="2.986335"
                                 z3="-1.308351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.63184"
                                 y3="-0.01114"
                                 z3="1.787532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.151314"
                                 y3="-1.816726"
                                 z3="-1.263498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.106758"
                                 y3="0.496643"
                                 z3="0.738164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.720781"
                                 y3="1.82484"
                                 z3="2.11609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.462103"
                                 y3="0.79795"
                                 z3="2.848856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.996678"
                                 y3="2.044166"
                                 z3="1.669737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.266151"
                                 y3="0.040498"
                                 z3="0.598439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.753843"
                                 y3="-1.130423"
                                 z3="1.863129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.479867"
                                 y3="0.833786"
                                 z3="-1.687251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.090515"
                                 y3="1.674847"
                                 z3="-1.455074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.465583"
                                 y3="-2.332564"
                                 z3="-2.122576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.451391"
                                 y3="-1.161716"
                                 z3="-1.105314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.712198"
                                 y3="-2.054584"
                                 z3="0.543085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.246042"
                                 y3="-3.052139"
                                 z3="0.278385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.772557"
                                 y3="-1.887565"
                                 z3="-0.973628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.640621"
                                 y3="3.282134"
                                 z3="-2.3735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.148974"
                                 y3="3.770028"
                                 z3="-0.720565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.710098"
                                 y3="2.935893"
                                 z3="-0.976143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a25" 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"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H18O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H18O2/c1-4-13-12(14-5-2)11-9-7-6-8-10(11)3/h6-9,12H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,8,9,10,12,11,7,6,5,4,3,1,2/E:(1,2)(4,5)(13,14)/CRV:6.3,7.3,8.3,9.3,10.3,11.3/rA:32OOCC3C3C3C3CCCC3C3CCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s1;s2;s6;s7s11;s9;s10;s3;s6;s7;s8;s8;s8;s9;s9;s10;s10;s11;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8579250 0.4534344 0.3779252</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= 7260 NPrTT= 36394 LenC2= 6818 LenP2D= 22592.</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= 176 RedAO= T EigKep= 7.25D-04 NBF= 176</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176</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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32.</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">-617.419863424324</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.509555080433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089691656109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.680101066348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170545985915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.686763228755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006662162407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.691718461944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004955233189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692124651269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000406189325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692146741552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022090283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692149677397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002935845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692128271699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000021405698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692128388136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692128401814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692128447571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692128449667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002096</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692128449730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692128449752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-617.692128449743</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">-617.692128450</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.145017560187e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.265459145606e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.120191145261e+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=124200154.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      113950 IEndB=      113950 NGot=   939524096 MDV=   818096471</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   818096471 LenY=   818065054</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=  15576 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523596 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=124095548.</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= 15576 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 2.25D+02 5.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 5.46D+01 1.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 1.61D-01 4.08D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 2.19D-05 4.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 3.00D-09 5.38D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 2.00D-13 3.92D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 2.05D-16 1.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 441 with 99 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 134.91 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">163.326 -0.311 123.838 4.161 18.527 117.572</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">265.874 -2.967 204.293 11.424 56.187 209.992</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">PT1688.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Dec  1 10:18:11 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-18.76454 -18.75745 -9.99107 -9.94098 -9.93185 -9.91283 -9.90640 -9.90110 -9.89833 -9.89808 -9.89542 -9.88653 -9.88450 -9.88209 -0.95759 -0.90002 -0.77445 -0.70520 -0.69206 -0.67351 -0.66814 -0.61645 -0.59267 -0.55716 -0.54151 -0.52212 -0.50620 -0.45422 -0.45134 -0.43740 -0.41182 -0.40612 -0.39914 -0.39390 -0.37801 -0.36528 -0.35794 -0.34889 -0.33772 -0.33664 -0.33489 -0.32873 -0.31498 -0.30983 -0.30598 -0.29801 -0.29665 -0.28491 -0.25004 -0.22114 -0.21690 -0.21070 -0.20743</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="123">-0.03839 -0.02849 0.06763 0.07326 0.09017 0.09355 0.10233 0.10744 0.11058 0.11479 0.12406 0.13299 0.14182 0.14407 0.14934 0.15855 0.16829 0.17126 0.17367 0.17618 0.17899 0.18477 0.18655 0.18913 0.19473 0.19963 0.20369 0.21368 0.22581 0.23596 0.24724 0.25832 0.26770 0.27401 0.27763 0.28402 0.28741 0.29223 0.29577 0.30407 0.31514 0.32173 0.33051 0.34199 0.34950 0.35847 0.36961 0.37161 0.38390 0.38999 0.39851 0.40619 0.41289 0.42362 0.43011 0.44780 0.45557 0.47104 0.48175 0.49142 0.50631 0.52265 0.54661 0.56298 0.57085 0.62289 0.63260 0.65249 0.65905 0.71682 0.73937 0.76449 0.81249 0.83378 0.84352 0.86345 0.87132 0.89173 0.91058 0.92900 0.94660 0.95550 0.97610 1.00444 1.01591 1.02727 1.03017 1.07148 1.07856 1.08004 1.08734 1.09349 1.11479 1.13185 1.13708 1.14783 1.15995 1.16186 1.19454 1.23957 1.24331 1.28066 1.28798 1.30850 1.33429 1.41544 1.49484 1.73308 1.82127 22.32793 22.50961 22.51746 22.54726 22.58426 22.59777 22.63052 22.63741 22.65247 22.68143 22.71266 22.79888 41.54629 41.57743</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.296882 -0.263167 -0.121041 0.252315 0.305185 -0.369046 -0.410255 -0.840657 -0.209247 -0.223022 -0.244484 -0.232650 -0.684056 -0.681909 0.199974 0.279787 0.230483 0.222718 0.227132 0.264383 0.217155 0.191116 0.211877 0.213346 0.225688 0.224496 0.206184 0.228468 0.225125 0.205027 0.224573 0.221384</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">-0.296882 -0.263167 0.078933 0.252315 0.305185 -0.089259 -0.179772 -0.126425 0.199024 0.202201 -0.018797 -0.008153 -0.024279 -0.030924</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">2.34709343e-01 9.71339882e-02 -5.67449764e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.63325930e+02 -3.11444652e-01 1.23837631e+02 4.16088894e+00 1.85270185e+01 1.17572495e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.8038 -7.7531 -2.8522 -0.0008 -0.0007 -0.0005 38.9415 40.7110 55.2649</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">38.8349 40.6777 55.2447 73.2197 77.1379 103.9175 124.7444 150.9775 184.9626 224.8474 235.6322 243.3487 252.0299 287.0591 300.8003 350.6965 401.2778 438.8084 476.2751 510.2292 550.0555 605.0847 668.1866 725.7102 750.7686 782.2381 791.2238 810.5890 812.6657 847.3958 875.1136 887.5975 919.3312 962.4182 989.1490 993.4835 997.4194 1029.2426 1046.2300 1049.3018 1054.7034 1106.9220 1111.9205 1116.7428 1137.4465 1138.8042 1172.9250 1186.2828 1229.8341 1244.8897 1246.6942 1284.8214 1308.0409 1316.6330 1359.5586 1368.9897 1383.1579 1392.7950 1397.0254 1398.5021 1434.7793 1460.2359 1460.9245 1465.1885 1478.6098 1479.7776 1481.5158 1487.9902 1492.8670 1496.1738 1588.2235 1615.8983 2946.6838 2968.2685 2969.5448 2971.2200 2989.7505 2992.5744 3020.8537 3025.4850 3054.0301 3087.4593 3089.6239 3090.8958 3095.4558 3099.7984 3117.4719 3132.3831 3152.2284 3172.0769</array>
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