<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025478</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.1452"
                        y3="1.3274"
                        z3="-0.3609"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.7151"
                        y3="-1.8311"
                        z3="0.0280"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2745"
                        y3="-0.0271"
                        z3="-0.0704"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.1504"
                        y3="-0.0734"
                        z3="-0.6926"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7179"
                        y3="0.3418"
                        z3="1.3360"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7275"
                        y3="1.3220"
                        z3="-0.3490"/>
                  <atom elementType="C" id="a7" x3="0.1572" y3="1.5965" z3="1.0609"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.2492"
                        y3="-0.8167"
                        z3="1.6770"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.8313"
                        y3="-1.0318"
                        z3="0.2954"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.0512"
                        y3="-1.3579"
                        z3="-0.0986"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.2091"
                        y3="1.0355"
                        z3="-0.6852"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.2769"
                        y3="-0.4852"
                        z3="-2.1407"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.4715"
                        y3="0.5089"
                        z3="2.1095"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.3911"
                        y3="2.0923"
                        z3="-1.0515"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.4663"
                        y3="2.4971"
                        z3="1.0504"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.9369"
                        y3="1.7405"
                        z3="1.8162"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.2755"
                        y3="-1.7126"
                        z3="2.0155"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0237"
                        y3="-0.5271"
                        z3="2.3908"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.4545"
                        y3="-2.2296"
                        z3="0.1828"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.9101"
                        y3="-1.3148"
                        z3="0.5807"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4330"
                        y3="-1.5618"
                        z3="-1.1058"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.4742"
                        y3="0.7699"
                        z3="-1.7147"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.1391"
                        y3="1.1005"
                        z3="-0.1083"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.7903"
                        y3="2.0434"
                        z3="-0.7162"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1402"
                        y3="-1.4840"
                        z3="-2.3075"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.2452"
                        y3="0.2147"
                        z3="-2.8006"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.3259"
                        y3="-0.5219"
                        z3="-2.4534"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.4326"
                        y3="1.1323"
                        z3="-1.2686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,5,6,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8515.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=000025478.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000025478</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 28 9 4 5 10 11 6 9 12 7 8 13 7 14 15 16 9 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4178 0.9719 1.2213 1.5555 1.5569 1.5411 1.5429 1.5486 1.5357 1.5108 1.5543 1.5472 1.0928 1.5454 1.0955 1.0954 1.0951 1.5146 1.092 1.0924 1.0932 1.0959 1.0963 1.0958 1.0963 1.0919 1.0952 1.0945 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">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 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 4 4 4 5 5 10 3 3 3 6 6 9 3 3 3 7 7 8 1 1 1 4 4 7 5 5 5 6 6 15 5 5 5 9 9 17 2 2 4 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">28 5 10 11 10 11 11 6 9 12 9 12 12 7 8 13 8 13 13 4 7 14 7 14 14 6 15 16 15 16 16 9 17 18 17 18 18 4 8 8 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">107.6242 92.3439 115.3813 114.5816 113.6607 114.414 106.3876 103.0495 99.6361 117.9178 104.7359 115.2811 114.1688 103.4549 104.1907 115.4109 106.9503 112.9621 112.9274 111.9753 112.0852 107.3982 102.9995 112.1405 110.2929 103.0533 110.1767 112.6414 110.3238 112.9451 107.6843 98.368 112.4755 112.8739 110.543 111.1761 110.8314 126.0478 124.807 109.1376 114.1269 110.4679 110.6676 107.4328 106.1578 107.6892 110.7314 110.1814 114.5006 107.67 106.8499 106.5933 111.2647 111.325 111.2837 108.041 106.9019 107.8289</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">28 28 28 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 1 1 1 4 4 4 14 14 14 5 5 17 17 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">4 7 14 6 9 12 6 9 12 6 9 12 7 8 13 7 8 13 7 8 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 7 14 1 7 14 1 7 14 2 8 2 8 2 8 25 26 27 25 26 27 25 26 27 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 5 15 16 5 15 16 5 15 16 2 4 2 4 2 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">63.7285 178.9112 -59.7988 -55.1364 52.5734 176.6254 -172.7811 -65.0712 58.9808 63.1335 170.8433 -65.1047 53.9369 -57.7604 177.8376 173.035 61.3377 -63.0643 -64.4746 -176.1719 59.4261 43.7146 164.883 -75.9449 -61.195 59.9734 179.1454 171.9908 -66.8408 52.3312 68.7203 -172.2741 -52.15 173.6143 -67.38 52.744 -60.0241 58.9815 179.1056 157.519 36.9043 -81.6642 53.7132 -66.9015 174.5299 -72.6152 166.7701 48.2015 147.3915 -33.5712 -106.2605 72.7768 20.7558 -160.2069 -58.4708 62.1049 -177.576 179.3308 -60.0934 60.2256 57.9796 178.5553 -61.1256 -33.8505 83.8626 -155.8771 75.8093 -166.4775 -46.2173 -159.3401 -41.6269 78.6333 37.987 -78.417 155.2672 -71.1588 172.4372 46.1214 163.9695 47.5655 -78.7503 -122.3223 120.0681 -0.5006 -1.7829 -119.3924 120.0388 118.0686 0.459 -120.1097 176.8416 -2.2104 -65.269 115.679 58.2658 -120.7862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5460 NPrTT= 27328 LenC2= 5351 LenP2D= 19154.</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= 152 RedAO= T EigKep= 1.55D-03 NBF= 152</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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 168</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="78">0.00201 0.00246 0.00257 0.00394 0.00628 0.00795 0.01579 0.02281 0.02807 0.03106 0.03668 0.03843 0.04264 0.04707 0.04862 0.04920 0.05145 0.05179 0.05339 0.05438 0.05575 0.05584 0.05614 0.05681 0.05724 0.06006 0.06318 0.06792 0.07538 0.07890 0.08141 0.08649 0.09257 0.10139 0.11895 0.12565 0.13826 0.15921 0.15959 0.15980 0.16000 0.16009 0.16014 0.16044 0.16142 0.16301 0.17217 0.17913 0.22155 0.24518 0.24756 0.25101 0.26173 0.26416 0.27345 0.28365 0.28474 0.29194 0.30053 0.31429 0.34089 0.34106 0.34124 0.34129 0.34168 0.34199 0.34226 0.34245 0.34267 0.34435 0.34436 0.34538 0.34666 0.34759 0.35828 0.41797 0.52955 0.92994</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.89738466D-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">0.00117088 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000153 0.00000025 0.00000025</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="183">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 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 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="183">2.78001 1.87350 2.36651 3.00109 2.98651 2.92579 2.92384 2.98946 2.92265 2.88292 2.94266 2.93920 2.08351 2.94328 2.09750 2.08392 2.08393 2.91224 2.08797 2.08696 2.08566 2.09083 2.08971 2.09009 2.09137 2.08306 2.08700 2.08962 2.09145 1.91103 1.63229 1.97607 1.99322 1.99214 1.98971 1.87642 1.77055 1.75040 2.08556 1.80832 2.00353 2.00439 1.78871 1.79383 2.00537 1.86396 1.99640 1.99242 1.98187 1.88534 1.90998 1.82561 1.89586 1.96539 1.79814 1.95678 1.96370 1.95028 1.90999 1.88481 1.77870 1.98189 1.98292 1.92101 1.92307 1.87508 2.20209 2.21782 1.86319 1.98095 1.92371 1.92738 1.88235 1.87168 1.87378 1.92763 1.91699 1.98600 1.87312 1.87877 1.87721 1.94486 1.94319 1.93662 1.89328 1.85238 1.89022 0.94352 2.95989 -1.17792 -0.92477 0.93060 3.13650 -2.98746 -1.13209 1.07382 1.14040 2.99577 -1.08151 0.97312 -0.95922 -3.13399 3.02244 1.09010 -1.08467 -1.09496 -3.02730 1.08111 0.84853 2.96192 -1.25377 -0.99105 1.12235 -3.09335 3.06677 -1.10302 0.96447 1.19646 -3.02407 -0.91872 3.04469 -1.17584 0.92952 -1.01172 1.05094 -3.12689 2.62128 0.56990 -1.53260 0.81169 -1.23970 2.94099 -1.38768 2.84412 0.74162 2.52160 -0.60679 -1.93662 1.21818 0.26221 -2.86619 -1.01648 1.09984 -3.07662 -3.12524 -1.00893 1.09780 1.06415 -3.10272 -0.99599 -0.65142 1.44809 -2.70649 1.22773 -2.95595 -0.82734 -2.83340 -0.73389 1.39472 0.61388 -1.45129 2.68199 -1.26164 2.95637 0.80647 2.79713 0.73196 -1.41794 -2.07185 2.10737 0.02064 0.04460 -2.05937 2.13709 2.10012 -0.00385 -2.09057 -3.12673 0.00151 -1.01859 2.10965 1.04617 -2.10878</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="183">-0.00014 0.00000 0.00000 -0.00004 -0.00005 0.00004 -0.00001 -0.00004 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 -0.00004 0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="183">-0.00007 0.00012 0.00014 -0.00009 0.00001 0.00011 -0.00006 -0.00011 0.00021 0.00002 0.00005 -0.00004 0.00002 0.00007 0.00013 0.00007 0.00003 0.00016 0.00012 0.00005 0.00007 0.00007 0.00003 0.00006 0.00006 0.00010 0.00005 0.00008 0.00004 -0.00005 0.00014 -0.00012 -0.00013 0.00005 -0.00022 0.00024 -0.00012 0.00000 0.00003 0.00003 0.00005 0.00000 -0.00022 0.00002 0.00003 0.00013 0.00011 -0.00009 0.00011 -0.00028 0.00024 0.00008 -0.00038 0.00025 -0.00003 0.00034 -0.00017 0.00000 -0.00025 0.00008 0.00006 -0.00003 0.00009 -0.00015 0.00012 -0.00009 -0.00003 0.00009 -0.00006 -0.00008 0.00003 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00014 -0.00010 0.00007 0.00008 0.00011 -0.00015 0.00008 -0.00012 0.00007 0.00004 0.00008 -0.00013 -0.00015 0.00012 -0.00007 -0.00007 -0.00005 -0.00017 -0.00017 -0.00015 -0.00029 -0.00029 -0.00027 0.00017 0.00009 0.00017 0.00012 0.00004 0.00012 0.00031 0.00023 0.00031 -0.00026 -0.00027 -0.00022 -0.00038 -0.00040 -0.00035 -0.00033 -0.00034 -0.00029 -0.00100 -0.00100 -0.00103 -0.00103 -0.00103 -0.00107 -0.00093 -0.00093 -0.00096 -0.00036 -0.00012 -0.00026 -0.00033 -0.00009 -0.00023 -0.00039 -0.00015 -0.00029 0.00010 0.00004 -0.00003 -0.00008 0.00006 0.00001 -0.00024 -0.00019 -0.00011 -0.00013 -0.00009 -0.00001 -0.00022 -0.00017 -0.00009 -0.00015 0.00001 0.00024 -0.00017 -0.00001 0.00022 -0.00010 0.00006 0.00029 -0.00014 0.00002 0.00009 0.00005 0.00020 0.00028 -0.00014 0.00002 0.00009 0.00017 -0.00022 -0.00016 0.00019 -0.00020 -0.00013 -0.00009 -0.00048 -0.00042 -0.00001 0.00004 -0.00007 -0.00002 -0.00021 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="183">-0.00039 -0.00009 -0.00010 -0.00009 -0.00017 0.00004 0.00010 -0.00022 0.00021 0.00003 0.00008 0.00008 -0.00004 0.00015 -0.00004 -0.00009 -0.00002 -0.00012 -0.00003 -0.00010 -0.00003 -0.00007 -0.00006 -0.00006 -0.00006 -0.00010 -0.00007 -0.00009 -0.00005 0.00016 -0.00011 0.00016 0.00033 0.00003 -0.00027 -0.00011 0.00017 0.00020 0.00003 -0.00012 0.00011 -0.00037 -0.00005 0.00012 -0.00011 0.00012 -0.00005 -0.00001 0.00039 0.00035 -0.00008 -0.00018 0.00000 -0.00049 -0.00001 0.00020 -0.00014 0.00013 -0.00017 -0.00002 -0.00007 -0.00026 0.00031 -0.00024 0.00019 0.00006 -0.00003 0.00009 -0.00006 0.00003 0.00010 -0.00011 0.00002 -0.00006 0.00001 0.00013 0.00007 -0.00007 -0.00009 0.00007 -0.00012 0.00000 -0.00002 0.00007 0.00001 0.00002 -0.00009 -0.00135 -0.00112 -0.00155 -0.00017 -0.00020 -0.00050 -0.00019 -0.00022 -0.00052 -0.00044 -0.00046 -0.00077 0.00008 -0.00007 -0.00008 0.00021 0.00005 0.00005 -0.00015 -0.00031 -0.00031 -0.00236 -0.00223 -0.00222 -0.00233 -0.00220 -0.00219 -0.00190 -0.00177 -0.00176 -0.00197 -0.00196 -0.00211 -0.00208 -0.00207 -0.00222 -0.00233 -0.00232 -0.00247 0.00054 0.00003 0.00069 0.00030 -0.00021 0.00046 0.00079 0.00028 0.00095 0.00036 0.00036 0.00058 0.00058 0.00040 0.00040 -0.00033 -0.00032 -0.00040 -0.00071 -0.00071 -0.00079 -0.00035 -0.00034 -0.00042 -0.00015 0.00010 0.00012 0.00000 0.00025 0.00027 0.00005 0.00030 0.00031 0.00035 0.00080 0.00068 0.00032 0.00077 0.00065 0.00029 0.00074 0.00062 -0.00046 -0.00075 -0.00070 0.00008 -0.00022 -0.00017 -0.00029 -0.00058 -0.00053 -0.00042 -0.00042 -0.00086 -0.00086 -0.00082 -0.00083</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="183">-0.00046 0.00003 0.00004 -0.00018 -0.00015 0.00015 0.00004 -0.00033 0.00042 0.00006 0.00014 0.00004 -0.00002 0.00022 0.00010 -0.00002 0.00002 0.00004 0.00009 -0.00005 0.00004 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00011 0.00002 0.00003 0.00020 0.00008 -0.00049 0.00013 0.00005 0.00020 0.00006 -0.00009 0.00016 -0.00037 -0.00027 0.00014 -0.00008 0.00026 0.00006 -0.00010 0.00049 0.00007 0.00015 -0.00010 -0.00039 -0.00024 -0.00003 0.00054 -0.00031 0.00013 -0.00042 0.00006 -0.00001 -0.00028 0.00040 -0.00040 0.00031 -0.00004 -0.00006 0.00019 -0.00012 -0.00005 0.00013 -0.00011 0.00004 -0.00005 0.00003 0.00014 -0.00007 -0.00017 -0.00002 0.00015 -0.00001 -0.00015 0.00006 -0.00005 0.00009 0.00006 -0.00001 -0.00147 -0.00127 -0.00143 -0.00025 -0.00027 -0.00055 -0.00036 -0.00039 -0.00067 -0.00073 -0.00075 -0.00103 0.00025 0.00002 0.00009 0.00032 0.00009 0.00017 0.00016 -0.00008 0.00000 -0.00261 -0.00250 -0.00244 -0.00271 -0.00260 -0.00253 -0.00223 -0.00211 -0.00205 -0.00297 -0.00296 -0.00314 -0.00311 -0.00310 -0.00328 -0.00326 -0.00325 -0.00343 0.00018 -0.00010 0.00043 -0.00002 -0.00030 0.00023 0.00041 0.00013 0.00066 0.00046 0.00041 0.00055 0.00050 0.00046 0.00041 -0.00056 -0.00051 -0.00051 -0.00085 -0.00080 -0.00079 -0.00056 -0.00051 -0.00051 -0.00030 0.00011 0.00035 -0.00017 0.00024 0.00048 -0.00005 0.00036 0.00060 0.00021 0.00082 0.00077 0.00036 0.00097 0.00093 0.00015 0.00076 0.00071 -0.00029 -0.00098 -0.00086 0.00027 -0.00042 -0.00030 -0.00038 -0.00107 -0.00095 -0.00042 -0.00037 -0.00094 -0.00089 -0.00103 -0.00098</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="183">2.77955 1.87353 2.36654 3.00091 2.98636 2.92594 2.92388 2.98912 2.92307 2.88298 2.94279 2.93924 2.08349 2.94349 2.09759 2.08390 2.08394 2.91228 2.08806 2.08691 2.08570 2.09083 2.08969 2.09009 2.09136 2.08306 2.08699 2.08961 2.09143 1.91114 1.63231 1.97611 1.99342 1.99222 1.98922 1.87655 1.77060 1.75060 2.08562 1.80823 2.00369 2.00402 1.78845 1.79397 2.00529 1.86422 1.99647 1.99232 1.98236 1.88541 1.91014 1.82552 1.89547 1.96515 1.79810 1.95732 1.96339 1.95041 1.90958 1.88487 1.77869 1.98161 1.98331 1.92062 1.92339 1.87504 2.20203 2.21801 1.86307 1.98090 1.92384 1.92727 1.88238 1.87163 1.87382 1.92776 1.91692 1.98583 1.87310 1.87892 1.87720 1.94472 1.94325 1.93657 1.89337 1.85244 1.89021 0.94204 2.95862 -1.17935 -0.92502 0.93033 3.13595 -2.98782 -1.13247 1.07315 1.13967 2.99502 -1.08254 0.97337 -0.95921 -3.13390 3.02277 1.09019 -1.08451 -1.09480 -3.02738 1.08111 0.84591 2.95943 -1.25621 -0.99376 1.11975 -3.09589 3.06454 -1.10513 0.96242 1.19349 -3.02703 -0.92186 3.04158 -1.17894 0.92623 -1.01498 1.04769 -3.13033 2.62146 0.56980 -1.53217 0.81166 -1.24000 2.94122 -1.38727 2.84425 0.74228 2.52206 -0.60639 -1.93607 1.21868 0.26267 -2.86578 -1.01704 1.09932 -3.07713 -3.12609 -1.00972 1.09701 1.06359 -3.10323 -0.99650 -0.65172 1.44820 -2.70613 1.22755 -2.95571 -0.82686 -2.83345 -0.73353 1.39532 0.61409 -1.45048 2.68276 -1.26128 2.95734 0.80740 2.79728 0.73272 -1.41723 -2.07214 2.10639 0.01979 0.04487 -2.05979 2.13679 2.09974 -0.00491 -2.09151 -3.12715 0.00113 -1.01953 2.10876 1.04514 -2.10976</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">0.000137 0.000019 0.007380 0.001171</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">-4.729364e-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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 8 10 10 10 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">6 28 9 4 5 10 11 6 9 12 7 8 13 7 14 15 16 9 17 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4711 0.9914 1.2523 1.5881 1.5804 1.5483 1.5472 1.582 1.5466 1.5256 1.5572 1.5554 1.1025 1.5575 1.1099 1.1028 1.1028 1.5411 1.1049 1.1044 1.1037 1.1064 1.1058 1.106 1.1067 1.1023 1.1044 1.1058 1.1067</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="58">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 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">6 4 4 4 5 5 10 3 3 3 6 6 9 3 3 3 7 7 8 1 1 1 4 4 7 5 5 5 6 6 15 5 5 5 9 9 17 2 2 4 3 3 3 19 19 20 3 3 3 22 22 23 4 4 4 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">28 5 10 11 10 11 11 6 9 12 9 12 12 7 8 13 8 13 13 4 7 14 7 14 14 6 15 16 15 16 16 9 17 18 17 18 18 4 8 8 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">109.494 93.5231 113.2206 114.2031 114.141 114.0018 107.5112 101.4448 100.2903 119.4935 103.6089 114.7937 114.843 102.4857 102.7789 114.899 106.797 114.3855 114.1574 113.5527 108.0219 109.4339 104.6 108.6246 112.6084 103.0256 112.1151 112.5118 111.7426 109.4345 107.9917 101.9119 113.554 113.6127 110.0659 110.1839 107.434 126.1706 127.0718 106.7528 113.5 110.2205 110.4306 107.8504 107.2394 107.3598 110.4448 109.8356 113.7896 107.3216 107.6457 107.5562 111.4325 111.3365 110.96 108.4772 106.1337 108.3015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">28 28 28 5 5 5 10 10 10 11 11 11 4 4 4 10 10 10 11 11 11 4 4 4 5 5 5 11 11 11 4 4 4 5 5 5 10 10 10 3 3 3 9 9 9 12 12 12 3 3 6 6 12 12 3 3 3 6 6 6 9 9 9 3 3 3 8 8 8 13 13 13 3 3 3 7 7 7 13 13 13 1 1 1 4 4 4 14 14 14 5 5 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">4 7 14 6 9 12 6 9 12 6 9 12 7 8 13 7 8 13 7 8 13 19 20 21 19 20 21 19 20 21 22 23 24 22 23 24 22 23 24 1 7 14 1 7 14 1 7 14 2 8 2 8 2 8 25 26 27 25 26 27 25 26 27 6 15 16 6 15 16 6 15 16 9 17 18 9 17 18 9 17 18 5 15 16 5 15 16 5 15 16 2 4 2 4 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">54.0595 169.5894 -67.49 -52.9856 53.3192 179.7084 -171.1687 -64.8639 61.5254 65.3401 171.645 -61.9658 55.7556 -54.9595 -179.5646 173.1731 62.458 -62.1471 -62.7367 -173.4518 61.9431 48.617 169.7058 -71.836 -56.7831 64.3057 -177.2361 175.7129 -63.1983 55.26 68.552 -173.2665 -52.6385 174.4479 -67.3707 53.2573 -57.9672 60.2142 -179.1578 150.1884 32.6526 -87.8115 46.5062 -71.0296 168.5063 -79.5083 162.9559 42.4918 144.477 -34.7666 -110.9599 69.7964 15.0233 -164.2204 -58.2399 63.016 -176.2773 -179.0632 -57.8073 62.8994 60.9713 -177.7727 -57.0661 -37.3235 82.9696 -155.0704 70.3436 -169.3633 -47.4033 -162.3416 -42.0485 79.9115 35.1729 -83.1529 153.667 -72.2866 169.3876 46.2075 160.264 41.9382 -81.2419 -118.7084 120.7432 1.1828 2.5552 -117.9932 122.4464 120.3281 -0.2203 -119.7808 -179.1484 0.0863 -58.3609 120.8739 59.941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.1452"
                                 y3="1.3274"
                                 z3="-0.3609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.7151"
                                 y3="-1.8311"
                                 z3="0.0280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2745"
                                 y3="-0.0271"
                                 z3="-0.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.1504"
                                 y3="-0.0734"
                                 z3="-0.6926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7179"
                                 y3="0.3418"
                                 z3="1.3360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7275"
                                 y3="1.3220"
                                 z3="-0.3490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.1572" y3="1.5965" z3="1.0609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.2492"
                                 y3="-0.8167"
                                 z3="1.6770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.8313"
                                 y3="-1.0318"
                                 z3="0.2954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.0512"
                                 y3="-1.3579"
                                 z3="-0.0986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.2091"
                                 y3="1.0355"
                                 z3="-0.6852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.2769"
                                 y3="-0.4852"
                                 z3="-2.1407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.4715"
                                 y3="0.5089"
                                 z3="2.1095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.3911"
                                 y3="2.0923"
                                 z3="-1.0515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.4663"
                                 y3="2.4971"
                                 z3="1.0504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.9369"
                                 y3="1.7405"
                                 z3="1.8162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.2755"
                                 y3="-1.7126"
                                 z3="2.0155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.0237"
                                 y3="-0.5271"
                                 z3="2.3908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.4545"
                                 y3="-2.2296"
                                 z3="0.1828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.9101"
                                 y3="-1.3148"
                                 z3="0.5807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4330"
                                 y3="-1.5618"
                                 z3="-1.1058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.4742"
                                 y3="0.7699"
                                 z3="-1.7147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.1391"
                                 y3="1.1005"
                                 z3="-0.1083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.7903"
                                 y3="2.0434"
                                 z3="-0.7162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.1402"
                                 y3="-1.4840"
                                 z3="-2.3075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.2452"
                                 y3="0.2147"
                                 z3="-2.8006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.3259"
                                 y3="-0.5219"
                                 z3="-2.4534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.4326"
                                 y3="1.1323"
                                 z3="-1.2686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,5,6,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.211285 0.000000 3.689635 3.493108 0.000000 2.459978 2.461109 1.555512 0.000000 3.471054 3.514520 1.556872 2.245340 0.000000 1.417760 3.325586 2.430163 1.548627 2.426767 0.000000 2.458877 3.904149 2.442474 2.421441 1.554269 1.545448 0.000000 3.513548 2.428389 2.449191 2.485410 1.547154 2.984541 2.492304 0.000000 2.779008 1.221264 2.361700 1.535676 2.317250 2.442622 2.819284 1.514572 0.000000 4.988929 3.798021 1.541132 2.617216 2.593212 3.868558 3.866517 2.955925 2.927522 0.000000 4.376106 4.911761 1.542911 2.607097 2.605791 2.969635 2.993821 3.879932 3.805173 2.469290 0.000000 3.153371 2.929697 2.627326 1.510819 3.709582 2.584415 3.820739 3.832166 2.557482 3.217426 3.257484 0.000000 4.455708 4.467959 2.253457 3.289589 1.092766 3.397198 2.221508 2.214742 3.311737 2.949017 2.937977 4.702057 0.000000 2.034421 4.279178 2.868560 2.208394 3.161374 1.095460 2.182375 3.990881 3.430440 4.333212 2.830555 2.800519 3.996042 0.000000 3.190595 4.953496 2.877667 3.166360 2.188650 2.182737 1.095419 3.447584 3.834961 4.323556 2.861107 4.430528 2.466791 2.305858 0.000000 2.523966 4.069347 3.402052 3.194197 2.219305 2.215193 1.095055 2.651713 3.163800 4.711187 4.080606 4.587635 2.720892 2.940300 1.768577 0.000000 4.555070 2.815437 2.861798 3.194084 2.208619 3.975634 3.471114 1.092030 2.155746 2.783584 4.310991 4.368713 2.524740 4.932353 4.323123 3.665179 0.000000 3.502683 2.785906 3.404296 3.236642 2.213766 3.318646 2.651251 1.092350 2.163895 4.042567 4.728054 4.592816 2.716330 4.371598 3.628024 2.340878 1.798383 0.000000 5.089764 3.198301 2.224301 2.826876 2.912825 4.202118 4.243545 2.670489 2.583077 1.093205 3.461751 3.382208 3.348409 4.858864 4.906217 4.914111 2.239669 3.730314 0.000000 5.781340 4.686632 2.181121 3.539637 2.849657 4.587940 4.256124 3.380999 3.762919 1.095908 2.760039 4.272145 2.780770 5.017004 4.552292 5.065642 3.026221 4.401331 1.764640 0.000000 5.464638 4.308684 2.183914 3.009987 3.539442 4.344860 4.623698 3.936159 3.591645 1.096266 2.640644 3.094131 3.943404 4.618543 4.999178 5.549729 3.797375 5.024499 1.750403 1.770004 0.000000 4.845868 5.229956 2.185912 2.940131 3.546072 3.524320 3.912990 4.630101 4.267664 2.705225 1.095761 3.053736 3.962074 3.224674 3.828924 5.004490 4.991140 5.547310 3.692871 3.131269 2.410245 0.000000 5.295198 5.672399 2.179369 3.541223 2.919561 3.880412 3.532512 4.282935 4.524793 2.688373 1.096330 4.279504 2.837167 3.786239 3.230625 4.552700 4.541394 5.120887 3.743285 2.522070 2.929407 1.769720 0.000000 4.015850 5.277633 2.229367 2.871884 2.873501 2.644725 2.674053 4.250546 4.165690 3.466748 1.091887 3.563192 3.231239 2.207560 2.253818 3.733955 4.885114 4.917267 4.379440 3.770067 3.682705 1.756851 1.754384 0.000000 4.112940 3.002861 2.900657 2.163826 4.116112 3.530193 4.574281 4.058714 2.814851 2.923536 3.641440 1.095169 5.025326 3.827498 5.218332 5.344385 4.331154 4.933999 2.912885 4.005331 2.589801 3.298338 4.528744 4.206854 0.000000 3.592249 4.003630 2.927784 2.164062 4.165460 2.860525 4.120980 4.621376 3.506826 3.610472 3.000922 1.094494 5.069462 2.643787 4.482012 5.004025 5.187506 5.395462 4.041990 4.568835 3.288581 2.540840 4.050652 3.174303 1.771935 0.000000 2.910278 2.832460 3.561684 2.164109 4.391201 2.861215 4.266589 4.278597 2.839107 4.201046 4.248323 1.095230 5.450509 3.110179 4.960137 4.847603 4.894212 4.853620 4.194808 5.270498 4.126348 4.081076 5.297915 4.394238 1.759651 1.769600 0.000000 0.971896 3.313264 4.064786 2.644603 4.163470 1.946540 3.289300 4.152396 3.113453 5.260652 4.679221 2.832650 5.200210 2.266375 3.955257 3.481812 5.119822 4.257912 5.340270 6.160572 5.564058 4.940347 5.691322 4.355242 3.813612 3.218637 2.316228 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2170467 0.9983981 0.9183025</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.05375 0.04124 0.07133 0.08635 0.09061 0.09300 0.11056 0.11650 0.12232 0.12744 0.13135 0.14021 0.14426 0.15063 0.15433 0.16574 0.17527 0.17765 0.18201 0.19027 0.20354 0.20646 0.21437 0.21726 0.23510 0.24337 0.25493 0.26240 0.27308 0.28035 0.28536 0.29938 0.31255 0.32572 0.33824 0.35259 0.36229 0.36926 0.39459 0.40185 0.40877 0.41355 0.41494 0.43628 0.44393 0.45809 0.48231 0.48394 0.49117 0.49618 0.52566 0.53080 0.55338 0.57444 0.58015 0.60411 0.61714 0.63148 0.68068 0.71786 0.73483 0.79908 0.81010 0.84634 0.87488 0.89167 0.90260 0.90494 0.93020 0.96265 0.97315 1.00837 1.01529 1.04715 1.06171 1.07929 1.12143 1.12366 1.14050 1.16359 1.17088 1.18119 1.19762 1.21860 1.23588 1.25364 1.25691 1.28903 1.33957 1.36661 1.40599 1.49113 1.73802 1.79738 22.41855 22.56647 22.59224 22.61294 22.62946 22.65741 22.67872 22.68340 22.69866 22.72360 41.55146 41.56886</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="152">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="152">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="152">-18.75840 -18.75011 -9.97654 -9.95280 -9.92051 -9.91013 -9.90504 -9.89434 -9.89326 -9.88823 -9.88728 -9.88667 -0.96648 -0.95009 -0.81639 -0.70412 -0.69374 -0.67499 -0.62072 -0.60525 -0.58335 -0.52937 -0.49130 -0.48133 -0.45163 -0.44546 -0.42321 -0.40423 -0.39366 -0.38241 -0.36965 -0.35784 -0.35693 -0.34797 -0.34260 -0.33297 -0.32959 -0.32543 -0.31147 -0.30396 -0.29973 -0.28008 -0.27250 -0.26225 -0.21983 -0.18854 -0.05375 0.04124 0.07133 0.08635 0.09061 0.09300 0.11056 0.11650 0.12232 0.12744 0.13135 0.14021 0.14426 0.15063 0.15433 0.16574 0.17527 0.17765 0.18201 0.19027 0.20354 0.20646 0.21437 0.21726 0.23510 0.24337 0.25493 0.26240 0.27308 0.28035 0.28536 0.29938 0.31255 0.32572 0.33824 0.35259 0.36229 0.36926 0.39459 0.40185 0.40877 0.41355 0.41494 0.43628 0.44393 0.45809 0.48231 0.48394 0.49117 0.49618 0.52566 0.53080 0.55338 0.57444 0.58015 0.60411 0.61714 0.63148 0.68068 0.71786 0.73483 0.79908 0.81010 0.84634 0.87488 0.89167 0.90260 0.90494 0.93020 0.96265 0.97315 1.00837 1.01529 1.04715 1.06171 1.07929 1.12143 1.12366 1.14050 1.16359 1.17088 1.18119 1.19762 1.21860 1.23588 1.25364 1.25691 1.28903 1.33957 1.36661 1.40599 1.49113 1.73802 1.79738 22.41855 22.56647 22.59224 22.61294 22.62946 22.65741 22.67872 22.68340 22.69866 22.72360 41.55146 41.56886</array>
                     <matrix cols="152"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  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="152">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</array>
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                            dictRef="x:label"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.9346 -77.9279 -67.4344</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.6355 -3.0529 -2.1473</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-4.1690 -3.1623 7.3313 3.6355 -3.0529 -2.1473</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">4.2589 4.1358 7.7597 -11.7778 3.6311 -5.0534 14.0563 0.6884 2.0757 -4.0122</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-927.5039 -702.4293 -615.8144 -0.2420 -38.0231 3.4210 -4.0172 -1.9973 -5.6565 -307.3561 -229.6125 -210.1134 -7.9084 -5.6292 8.5027</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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                                 x3="2.187135"
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                                 z3="-0.198902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.700953"
                                 y3="-1.922307"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 z3="-0.727199">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-0.731576"
                                 y3="0.367076"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="1.322658"
                                 z3="-0.343464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                                 y3="-1.061841"
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                           </atom>
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                           <atom elementType="H"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-2.533304"
                                 y3="0.749929"
                                 z3="-1.699244">
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                           </atom>
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                                 id="a23"
                                 x3="-3.176194"
                                 y3="1.106262"
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                           </atom>
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                                 id="a24"
                                 x3="-1.804939"
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                                 z3="-0.716656">
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                           </atom>
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                                 x3="-0.190821"
                                 y3="-1.448505"
                                 z3="-2.411845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.243019"
                                 y3="0.290776"
                                 z3="-2.846227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.315568"
                                 y3="-0.528927"
                                 z3="-2.506924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.602233"
                                 y3="0.96352"
                                 z3="-1.022111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,5,6,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.289233 0.000000 3.749511 3.554809 0.000000 2.554735 2.499281 1.588106 0.000000 3.447369 3.633762 1.580393 2.308287 0.000000 1.471120 3.400382 2.453907 1.581954 2.438024 0.000000 2.451082 4.065281 2.446749 2.484066 1.557187 1.557514 0.000000 3.383202 2.503991 2.450341 2.478093 1.555356 2.925475 2.498755 0.000000 2.776218 1.252303 2.406568 1.546599 2.404908 2.458842 2.920041 1.541089 0.000000 5.035365 3.795462 1.548264 2.618794 2.626064 3.885977 3.882930 2.975992 2.936915 0.000000 4.467364 4.970003 1.547229 2.632628 2.623133 3.000441 2.970646 3.883340 3.847092 2.496522 0.000000 3.309101 2.966545 2.689806 1.525577 3.791597 2.618032 3.875040 3.866811 2.588808 3.269014 3.291666 0.000000 4.442629 4.581175 2.276065 3.357373 1.102547 3.435238 2.249032 2.244623 3.397867 2.974331 2.969551 4.788459 0.000000 2.117250 4.307557 2.910936 2.203657 3.220955 1.109948 2.233162 3.963496 3.428726 4.364525 2.894702 2.740962 4.100187 0.000000 3.214541 5.112941 2.897140 3.233727 2.221231 2.216855 1.102764 3.480827 3.940833 4.358522 2.843076 4.474485 2.534070 2.392721 0.000000 2.406632 4.243989 3.414246 3.245079 2.226180 2.187446 1.102766 2.664771 3.262244 4.738936 4.068083 4.633082 2.759564 2.952578 1.784218 0.000000 4.450469 2.853707 2.921465 3.231969 2.239072 3.958819 3.493370 1.104908 2.182708 2.871369 4.381134 4.465220 2.552493 4.953209 4.378819 3.675248 0.000000 3.290507 2.863880 3.421205 3.232329 2.239379 3.245317 2.673887 1.104371 2.183814 4.077260 4.745600 4.613728 2.779068 4.335241 3.681423 2.364337 1.780908 0.000000 5.104679 3.177115 2.231142 2.834957 2.906327 4.205801 4.242553 2.650213 2.569863 1.103684 3.493108 3.482674 3.317344 4.877427 4.924311 4.916123 2.267031 3.717354 0.000000 5.841726 4.739304 2.192132 3.567496 2.915564 4.626898 4.296249 3.471971 3.827741 1.106419 2.759620 4.323214 2.839395 5.073113 4.603515 5.133069 3.188352 4.517101 1.786315 0.000000 5.517270 4.230138 2.194374 2.969294 3.577548 4.349101 4.635669 3.934840 3.548769 1.105827 2.695838 3.085239 3.990930 4.627136 5.035378 5.567034 3.871643 5.033254 1.778872 1.782453 0.000000 4.986768 5.266450 2.193793 2.958850 3.574182 3.573600 3.909064 4.636295 4.298391 2.718116 1.106027 3.079439 3.996572 3.285150 3.824999 5.007412 5.067455 5.565710 3.734021 3.096371 2.445679 0.000000 5.369334 5.740981 2.186497 3.577946 2.931533 3.914524 3.505240 4.301643 4.580209 2.728041 1.106704 4.329142 2.856801 3.869859 3.208159 4.540551 4.624149 5.158834 3.774985 2.525619 3.019211 1.782406 0.000000 4.089138 5.335416 2.232700 2.885746 2.881188 2.656062 2.627443 4.234414 4.196599 3.495166 1.102308 3.567480 3.272374 2.268130 2.209635 3.693178 4.932691 4.910374 4.403505 3.788349 3.732194 1.782560 1.782088 0.000000 4.273329 3.050205 2.970038 2.185950 4.224207 3.576713 4.649625 4.146054 2.876997 2.985896 3.665230 1.104395 5.130051 3.782812 5.276884 5.424860 4.487183 5.012351 3.061001 4.059781 2.559939 3.290613 4.571433 4.206572 0.000000 3.740324 4.050114 3.003745 2.185797 4.238925 2.874383 4.136540 4.651371 3.544581 3.705097 3.049804 1.105779 5.155299 2.554448 4.482242 5.004730 5.297727 5.404607 4.183600 4.644774 3.356387 2.602268 4.116517 3.171405 1.793463 0.000000 3.087904 2.836459 3.624668 2.181795 4.469429 2.908589 4.339845 4.290006 2.841137 4.239934 4.302086 1.106746 5.535340 3.062179 5.027719 4.903028 4.949970 4.843366 4.267759 5.319267 4.105689 4.135412 5.363003 4.424510 1.767448 1.793386 0.000000 0.991412 3.170712 4.146223 2.703755 4.142752 2.029904 3.317500 3.939534 2.964859 5.298966 4.861242 2.989172 5.200064 2.436063 4.056854 3.383909 4.928455 3.944737 5.313374 6.219656 5.619122 5.184387 5.857196 4.548589 3.943396 3.446076 2.467301 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1883339 0.9828063 0.8917377</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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 5460 NPrTT= 27328 LenC2= 5347 LenP2D= 19085.</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= 152 RedAO= T EigKep= 1.65D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28.</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">-540.065785084952</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.180589151892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114804066940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.315780076192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135190924299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.738772871557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.577007204634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.316075642190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.577302770633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381115206511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065039564320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381312064941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196858430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381365401568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053336627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381366512541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001110973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381186118360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000180394181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381186475717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000357357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381186452537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381186488123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381186491294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381186491585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381186491592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.381186491597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-540.381186492</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.383859812974e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.866378816117e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.844027613357e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.37097560e+00 6.61799946e-01 -2.89475707e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025242490 0.005027249 0.016977541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033523506 -0.031881473 -0.015560878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010201921 0.003954969 0.002023537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008078462 -0.009438261 -0.012322757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004365780 0.007518598 0.019070420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013684252 0.003132064 0.006220973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007315691 0.001449503 0.002093119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011675745 0.013879346 -0.006773947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008606964 0.013560760 0.005922488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003514390 -0.000693948 -0.002045449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002182924 0.000571070 0.002083675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001143107 -0.000010161 -0.002055070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006234870 0.001599395 0.003846110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009710858 0.002468819 -0.008747755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001470429 0.005474593 0.001086664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005486125 -0.000310489 0.001096769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000576013 -0.006478228 0.004967630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004402341 -0.001863556 0.005231631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004987037 -0.005252095 0.002628138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005189400 0.001140736 0.003652991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002807946 -0.000251737 -0.005602650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001942109 -0.002672301 -0.005773667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005850919 -0.001022666 0.003155660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004376020 0.006376421 0.000535003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000856443 -0.005550036 -0.001411585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003828326 0.005091116 -0.004367134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007136632 -0.002043528 -0.002260116</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010401558 -0.003776157 -0.013671342</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.033523506</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008705274</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">-540.391936214056</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391952098251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015884195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391951439975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000658276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391952305769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000865794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391952311947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391952314678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391952314771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391952314784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391952314794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</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">-540.391952315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.376614720503e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.846844445742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.751104386156e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89742 IEndB=       89742 NGot=   939524096 MDV=   871823349</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823349 LenY=   871799804</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=  11628 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="152">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="152">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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1360.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T09:26:01.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.420707 -0.152655 0.337772 0.146663 -0.216661 -0.189820 -0.533842 -0.563088 0.081609 -0.781854 -0.792194 -0.812199 0.258056 0.246079 0.240528 0.245226 0.270518 0.250761 0.241006 0.223115 0.221338 0.220050 0.223185 0.233645 0.242689 0.217657 0.222482 0.340641</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                        </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="152">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="152">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  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="152">1.13237 0.85942 0.94691 0.92019 0.98245 1.31324 1.13828 0.27393 0.51200 0.36788 1.13254 0.85913 0.97878 0.85151 1.01174 1.04041 1.31734 0.27770 0.28605 0.42487 1.17443 0.81398 0.71998 0.51380 0.84420 0.86074 0.84025 -0.07536 -0.03522 0.01864 1.17436 0.81381 0.71753 0.55986 0.85147 0.85663 0.87553 0.04473 -0.03311 -0.00158 1.17437 0.81407 0.72185 0.60063 0.87430 0.84806 0.87701 0.15503 0.00815 0.11943 1.17450 0.81400 0.73704 0.58449 0.70653 0.88880 0.92285 0.00454 0.12401 0.19545 1.17428 0.81416 0.72366 0.63550 0.91065 0.89081 0.86385 0.21477 0.15258 0.14449 1.17426 0.81411 0.72452 0.64602 0.89666 0.90012 0.88461 0.18121 0.17331 0.16132 1.17472 0.81368 0.79184 0.36891 0.74426 0.76273 0.91280 0.12306 0.11912 0.09718 1.17423 0.81424 0.72124 0.72516 0.90782 0.88278 0.92181 0.21926 0.16678 0.23086 1.17423 0.81424 0.72185 0.72711 0.89878 0.90049 0.91276 0.20823 0.19704 0.22130 1.17419 0.81428 0.72068 0.72943 0.92465 0.92802 0.87320 0.23066 0.23812 0.16316 0.51823 0.23246 0.51843 0.24821 0.51679 0.24135 0.51030 0.24571 0.50867 0.23167 0.50707 0.24278 0.51355 0.24702 0.50984 0.27330 0.51010 0.27320 0.51032 0.27190 0.50956 0.27090 0.51515 0.25237 0.50903 0.25368 0.51004 0.27605 0.50798 0.27229 0.48705 0.17266</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="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.446666 -0.180059 0.324568 0.140761 -0.192891 -0.152207 -0.524751 -0.556152 0.091680 -0.764195 -0.776041 -0.796400 0.249310 0.233360 0.241863 0.243992 0.259656 0.250157 0.239429 0.216858 0.216698 0.217779 0.219541 0.232480 0.237290 0.213919 0.219738 0.340284</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32594675e+00 6.25830173e-01 -2.35567145e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.3702 1.5907 -0.5988</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7745</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-77.7599 -79.4918 -68.2074</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.0131 -3.0262 -2.1117</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.6068 -4.3388 6.9456 3.0131 -3.0262 -2.1117</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.2443 5.7967 9.6009 -13.8789 2.9256 -5.0468 12.0610 -0.7487 3.6493 -4.1228</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-929.8240 -730.6181 -625.5272 2.5418 -43.5138 6.7886 -14.3803 -1.5694 -13.7053 -320.6090 -239.0365 -215.3999 -10.2111 -3.2995 6.4182</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">-540.3919523</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.92E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.773E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.9381126,-3.2258046,5.1639172,2.2401537,-2.2499015,-1.5700208</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.3259467 0.6258302 -0.2355671</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.1871348"
                        y3="1.32810226"
                        z3="-0.19890247">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000138166 0.000048141 0.000003057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014636 0.000020012 0.000014565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000066222 0.000042111 -0.000040198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000101202 0.000069067 0.000017191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000033636 -0.000024146 0.000007033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000227346 -0.000085067 0.000008733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000194220 0.000079598 -0.000037867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000019085 0.000104212 -0.000017768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000021247 -0.000075693 0.000051074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000031303 -0.000044257 0.000022156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007168 0.000028487 -0.000004388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000024206 -0.000017184 -0.000021035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023295 -0.000016520 -0.000027368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000024819 -0.000009636 -0.000008147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000019397 0.000011062 -0.000012667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000411 -0.000016742 -0.000010704</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000006791 -0.000022145 0.000001319</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000030543 -0.000029083 0.000027683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008059 -0.000001931 -0.000009361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000008171 -0.000018526 -0.000018686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019064 0.000005399 0.000001752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000008730 -0.000010343 -0.000005676</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002647 -0.000017805 -0.000034130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006196 -0.000012184 0.000018147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000031648 0.000000879 0.000018277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000026598 -0.000018741 0.000011990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000011572 0.000008907 0.000019830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000406 0.000002128 0.000025186</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.70095266"
                        y3="-1.92230739"
                        z3="-0.0665406"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.30614523"
                        y3="-0.02655105"
                        z3="-0.05489283"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.13108675"
                        y3="-0.09324822"
                        z3="-0.72719944"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7315762"
                        y3="0.36707612"
                        z3="1.36375778"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.72314528"
                        y3="1.32265825"
                        z3="-0.34346442"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.10040293"
                        y3="1.64477318"
                        z3="1.04732124"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.28693029"
                        y3="-0.77283156"
                        z3="1.65078793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.84570007"
                        y3="-1.06184065"
                        z3="0.2439461"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.05568866"
                        y3="-1.38103597"
                        z3="-0.08090296"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.24572589"
                        y3="1.03737035"
                        z3="-0.67066634"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.25361159"
                        y3="-0.45925628"
                        z3="-2.20314393"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.49142786"
                        y3="0.50207959"
                        z3="2.15116523"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.42636487"
                        y3="2.05424907"
                        z3="-1.12364432"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.52702674"
                        y3="2.55103395"
                        z3="1.01396269"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.90688632"
                        y3="1.81560779"
                        z3="1.77977853"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.17680339"
                        y3="-1.68429937"
                        z3="2.06911608"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.10395763"
                        y3="-0.47498965"
                        z3="2.33151664"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.4433308"
                        y3="-2.2296883"
                        z3="0.26970321"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.95998644"
                        y3="-1.32994477"
                        z3="0.55454852"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.38758534"
                        y3="-1.61887598"
                        z3="-1.10858497"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.53330411"
                        y3="0.74992854"
                        z3="-1.69924389"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.17619381"
                        y3="1.10626153"
                        z3="-0.07545505"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.80493873"
                        y3="2.04666443"
                        z3="-0.71665591"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.19082133"
                        y3="-1.44850474"
                        z3="-2.41184505"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.24301897"
                        y3="0.29077603"
                        z3="-2.84622713"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.31556765"
                        y3="-0.52892675"
                        z3="-2.50692386"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.60223268"
                        y3="0.96351958"
                        z3="-1.02211076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,5,6,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000025478</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Apr-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H16O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.18714"
                        y3="1.3281"
                        z3="-0.1989"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.70095"
                        y3="-1.92231"
                        z3="-0.06654"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.30615"
                        y3="-0.02655"
                        z3="-0.05489"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.13109"
                        y3="-0.09325"
                        z3="-0.7272"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73158"
                        y3="0.36708"
                        z3="1.36376"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.72315"
                        y3="1.32266"
                        z3="-0.34346"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.1004"
                        y3="1.64477"
                        z3="1.04732"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.28693"
                        y3="-0.77283"
                        z3="1.65079"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.8457"
                        y3="-1.06184"
                        z3="0.24395"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.05569"
                        y3="-1.38104"
                        z3="-0.0809"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.24573"
                        y3="1.03737"
                        z3="-0.67067"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.25361"
                        y3="-0.45926"
                        z3="-2.20314"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-1.49143"
                        y3="0.50208"
                        z3="2.15117"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.42637"
                        y3="2.05425"
                        z3="-1.12364"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.52703"
                        y3="2.55103"
                        z3="1.01396"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.90689"
                        y3="1.81561"
                        z3="1.77978"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.1768"
                        y3="-1.6843"
                        z3="2.06912"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.10396"
                        y3="-0.47499"
                        z3="2.33152"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.44333"
                        y3="-2.22969"
                        z3="0.2697"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.95999"
                        y3="-1.32995"
                        z3="0.55455"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.38759"
                        y3="-1.61888"
                        z3="-1.10859"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.5333"
                        y3="0.74993"
                        z3="-1.69924"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.17619"
                        y3="1.10626"
                        z3="-0.07546"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.80494"
                        y3="2.04666"
                        z3="-0.71666"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.19082"
                        y3="-1.44851"
                        z3="-2.41185"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.24302"
                        y3="0.29078"
                        z3="-2.84623"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.31557"
                        y3="-0.52893"
                        z3="-2.50692"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.60223"
                        y3="0.96352"
                        z3="-1.02211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a28" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
               </bondArray>
               <formula concise="C 10 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">152.1058</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/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,5,6,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9088.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=000025478-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">000025478</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">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">0.000552 0.000149 0.144687 0.026582</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.965832e-05</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">793.6805906609</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">352</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">152</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">46</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">46</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.187135"
                                 y3="1.328102"
                                 z3="-0.198902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.700953"
                                 y3="-1.922307"
                                 z3="-0.066541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.306145"
                                 y3="-0.026551"
                                 z3="-0.054893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.131087"
                                 y3="-0.093248"
                                 z3="-0.727199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.731576"
                                 y3="0.367076"
                                 z3="1.363758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.723145"
                                 y3="1.322658"
                                 z3="-0.343464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.100403"
                                 y3="1.644773"
                                 z3="1.047321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.28693"
                                 y3="-0.772832"
                                 z3="1.650788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.8457"
                                 y3="-1.061841"
                                 z3="0.243946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.055689"
                                 y3="-1.381036"
                                 z3="-0.080903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.245726"
                                 y3="1.03737"
                                 z3="-0.670666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.253612"
                                 y3="-0.459256"
                                 z3="-2.203144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.491428"
                                 y3="0.50208"
                                 z3="2.151165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.426365"
                                 y3="2.054249"
                                 z3="-1.123644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.527027"
                                 y3="2.551034"
                                 z3="1.013963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.906886"
                                 y3="1.815608"
                                 z3="1.779779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.176803"
                                 y3="-1.684299"
                                 z3="2.069116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.103958"
                                 y3="-0.47499"
                                 z3="2.331517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.443331"
                                 y3="-2.229688"
                                 z3="0.269703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.959986"
                                 y3="-1.329945"
                                 z3="0.554549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.387585"
                                 y3="-1.618876"
                                 z3="-1.108585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.533304"
                                 y3="0.749929"
                                 z3="-1.699244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.176194"
                                 y3="1.106262"
                                 z3="-0.075455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.804939"
                                 y3="2.046664"
                                 z3="-0.716656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.190821"
                                 y3="-1.448505"
                                 z3="-2.411845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.243019"
                                 y3="0.290776"
                                 z3="-2.846227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.315568"
                                 y3="-0.528927"
                                 z3="-2.506924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.602233"
                                 y3="0.96352"
                                 z3="-1.022111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,5,6,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 3.289233 0.000000 3.749510 3.554809 0.000000 2.554734 2.499281 1.588106 0.000000 3.447369 3.633762 1.580393 2.308287 0.000000 1.471120 3.400381 2.453906 1.581953 2.438023 0.000000 2.451082 4.065281 2.446748 2.484065 1.557187 1.557514 0.000000 3.383202 2.503991 2.450341 2.478093 1.555356 2.925475 2.498755 0.000000 2.776219 1.252303 2.406567 1.546598 2.404908 2.458842 2.920041 1.541089 0.000000 5.035366 3.795463 1.548264 2.618795 2.626065 3.885977 3.882930 2.975992 2.936915 0.000000 4.467364 4.970003 1.547229 2.632629 2.623133 3.000441 2.970646 3.883340 3.847092 2.496522 0.000000 3.309100 2.966545 2.689806 1.525578 3.791597 2.618031 3.875040 3.866812 2.588808 3.269015 3.291667 0.000000 4.442629 4.581175 2.276065 3.357372 1.102547 3.435237 2.249032 2.244624 3.397867 2.974331 2.969551 4.788459 0.000000 2.117250 4.307556 2.910936 2.203656 3.220955 1.109948 2.233162 3.963496 3.428726 4.364526 2.894702 2.740962 4.100187 0.000000 3.214542 5.112941 2.897140 3.233726 2.221232 2.216855 1.102765 3.480827 3.940834 4.358522 2.843076 4.474486 2.534070 2.392721 0.000000 2.406632 4.243990 3.414246 3.245078 2.226180 2.187446 1.102767 2.664771 3.262245 4.738937 4.068083 4.633082 2.759564 2.952578 1.784217 0.000000 4.450468 2.853707 2.921465 3.231968 2.239072 3.958818 3.493369 1.104907 2.182707 2.871369 4.381133 4.465220 2.552494 4.953208 4.378818 3.675248 0.000000 3.290507 2.863881 3.421205 3.232329 2.239379 3.245317 2.673888 1.104372 2.183814 4.077261 4.745600 4.613728 2.779068 4.335242 3.681424 2.364337 1.780907 0.000000 5.104679 3.177116 2.231142 2.834957 2.906327 4.205800 4.242553 2.650213 2.569862 1.103683 3.493107 3.482674 3.317344 4.877427 4.924311 4.916123 2.267031 3.717354 0.000000 5.841726 4.739304 2.192133 3.567496 2.915564 4.626898 4.296249 3.471970 3.827741 1.106419 2.759619 4.323214 2.839394 5.073113 4.603515 5.133068 3.188352 4.517101 1.786314 0.000000 5.517270 4.230138 2.194374 2.969294 3.577548 4.349100 4.635668 3.934839 3.548769 1.105827 2.695838 3.085239 3.990930 4.627136 5.035378 5.567034 3.871643 5.033254 1.778872 1.782453 0.000000 4.986768 5.266450 2.193794 2.958851 3.574183 3.573600 3.909064 4.636295 4.298391 2.718116 1.106027 3.079439 3.996572 3.285149 3.824999 5.007413 5.067455 5.565711 3.734021 3.096371 2.445680 0.000000 5.369334 5.740982 2.186498 3.577947 2.931533 3.914524 3.505240 4.301644 4.580209 2.728042 1.106704 4.329143 2.856800 3.869859 3.208159 4.540551 4.624150 5.158834 3.774985 2.525620 3.019212 1.782406 0.000000 4.089139 5.335416 2.232699 2.885746 2.881188 2.656062 2.627444 4.234414 4.196599 3.495166 1.102308 3.567480 3.272373 2.268130 2.209636 3.693179 4.932691 4.910375 4.403504 3.788348 3.732193 1.782559 1.782087 0.000000 4.273329 3.050205 2.970038 2.185950 4.224207 3.576713 4.649625 4.146054 2.876997 2.985896 3.665230 1.104396 5.130051 3.782812 5.276884 5.424860 4.487183 5.012351 3.061001 4.059781 2.559938 3.290614 4.571434 4.206572 0.000000 3.740324 4.050113 3.003744 2.185797 4.238925 2.874383 4.136540 4.651371 3.544581 3.705097 3.049804 1.105779 5.155298 2.554448 4.482242 5.004730 5.297726 5.404607 4.183600 4.644774 3.356387 2.602268 4.116517 3.171405 1.793463 0.000000 3.087904 2.836459 3.624668 2.181796 4.469429 2.908589 4.339845 4.290006 2.841137 4.239934 4.302086 1.106746 5.535341 3.062180 5.027719 4.903028 4.949969 4.843367 4.267759 5.319268 4.105689 4.135412 5.363004 4.424510 1.767448 1.793386 0.000000 0.991413 3.170712 4.146224 2.703756 4.142753 2.029905 3.317500 3.939535 2.964860 5.298967 4.861242 2.989172 5.200064 2.436062 4.056854 3.383909 4.928455 3.944738 5.313375 6.219656 5.619122 5.184387 5.857197 4.548590 3.943396 3.446076 2.467301 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H16O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.276915"
                                 y3="-1.163037"
                                 z3="0.397534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.654628"
                                 y3="1.982185"
                                 z3="-0.336896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.269195"
                                 y3="-0.011268"
                                 z3="0.000845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.157786"
                                 y3="0.241231"
                                 z3="0.650498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.665665"
                                 y3="-0.636049"
                                 z3="-1.319399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.812763"
                                 y3="-1.19429"
                                 z3="0.537096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.216824"
                                 y3="-1.795569"
                                 z3="-0.770255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.306166"
                                 y3="0.47383"
                                 z3="-1.812188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.839452"
                                 y3="1.042818"
                                 z3="-0.482973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.075675"
                                 y3="1.290752"
                                 z3="-0.225997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.168366"
                                 y3="-0.982129"
                                 z3="0.802615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.251349"
                                 y3="0.879731"
                                 z3="2.03287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-1.411967"
                                 y3="-0.947617"
                                 z3="-2.068778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.540219"
                                 y3="-1.780554"
                                 z3="1.439315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.371909"
                                 y3="-2.706215"
                                 z3="-0.569737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.036407"
                                 y3="-2.064257"
                                 z3="-1.457412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.191981"
                                 y3="1.270876"
                                 z3="-2.393038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.1412"
                                 y3="0.090518"
                                 z3="-2.424909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.496691"
                                 y3="2.085319"
                                 z3="-0.727552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.971216"
                                 y3="1.0835"
                                 z3="-0.841803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.426624"
                                 y3="1.700562"
                                 z3="0.739271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.47715"
                                 y3="-0.52154"
                                 z3="1.759593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.089663"
                                 y3="-1.200522"
                                 z3="0.229631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.685633"
                                 y3="-1.945298"
                                 z3="1.035761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.236478"
                                 y3="1.870328"
                                 z3="2.053701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.218839"
                                 y3="0.241265"
                                 z3="2.803604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.30661"
                                 y3="1.050504"
                                 z3="2.319484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.668734"
                                 y3="-0.63439"
                                 z3="1.139093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a28" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">152.1058</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H16O2/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7,11H,4-5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,11,12,7,8,5,6,9,3,4,1,2/E:(1,2)/CRV:8.3,12.1/rA:28OO1CCCCCCC3CCCHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s4;s5s6;s5;s2s4s8;s3;s3;s4;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1883340 0.9828063 0.8917377</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= 5460 NPrTT= 27328 LenC2= 5347 LenP2D= 19085.</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= 152 RedAO= T EigKep= 1.65D-03 NBF= 152</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152</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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28.</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">-540.086739715635</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.195392276862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108652561227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.305487960383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110095683520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.508923852096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.796564108287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.298911247108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.789987395012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391549319964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.092638072856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391488533133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000060786831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391619102927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000130569794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391624711706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005608779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391914244647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289532941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391914593738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000349091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391914461842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000131896</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391914771608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000309766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391914790213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391914790519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391914790581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.391914790583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-540.391914791</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.376614946818e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.846844286409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.751102862759e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=69491716.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       89998 IEndB=       89998 NGot=   939524096 MDV=   871823093</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   871823093 LenY=   871799548</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=  11628 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523660 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=69409899.</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= 11628 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 5.60D-15 1.15D-09 XBig12= 1.07D+02 2.13D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 5.60D-15 1.15D-09 XBig12= 2.34D+01 8.87D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 5.60D-15 1.15D-09 XBig12= 2.63D-02 1.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 5.60D-15 1.15D-09 XBig12= 9.58D-06 2.38D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.60D-15 1.15D-09 XBig12= 4.95D-10 2.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.60D-15 1.15D-09 XBig12= 4.68D-14 1.56D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 379 with 87 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 104.84 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">108.718 4.498 103.055 0.569 2.100 102.736</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">181.691 17.962 177.574 2.315 4.799 166.600</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">PT1338.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-29T09:31:48.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-18.76148 -18.75463 -9.98389 -9.95894 -9.92652 -9.91848 -9.91196 -9.90125 -9.89712 -9.89267 -9.89210 -9.89066 -0.95094 -0.92923 -0.80670 -0.69948 -0.69020 -0.67139 -0.61851 -0.60395 -0.57855 -0.52779 -0.48597 -0.47414 -0.44662 -0.44059 -0.42221 -0.39846 -0.38997 -0.37780 -0.36428 -0.35696 -0.35594 -0.34609 -0.34109 -0.33218 -0.32722 -0.32294 -0.31375 -0.30206 -0.29739 -0.28041 -0.27316 -0.26329 -0.22106 -0.19241</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="106">-0.06081 0.03691 0.06554 0.08267 0.08859 0.08959 0.10310 0.10796 0.11673 0.12370 0.12742 0.13321 0.13809 0.14618 0.14806 0.16084 0.16604 0.17299 0.17591 0.18264 0.19780 0.20202 0.20544 0.21150 0.22884 0.23465 0.24590 0.24752 0.26537 0.27293 0.27493 0.29511 0.30338 0.31612 0.33671 0.34366 0.35360 0.35728 0.38566 0.39537 0.39785 0.40657 0.40974 0.42975 0.43679 0.44073 0.46912 0.48103 0.49004 0.49968 0.51403 0.53154 0.54205 0.54686 0.57763 0.59441 0.61576 0.63015 0.67513 0.71639 0.73144 0.79244 0.80317 0.83499 0.86553 0.87979 0.89853 0.90416 0.92930 0.94798 0.96105 0.99764 1.00647 1.04555 1.06153 1.06931 1.10504 1.11206 1.13098 1.15083 1.15967 1.17038 1.18676 1.21274 1.21898 1.23263 1.24512 1.28084 1.32652 1.35865 1.41040 1.48115 1.71039 1.76658 22.41044 22.55754 22.58448 22.61244 22.62153 22.65087 22.66831 22.67511 22.68328 22.71028 41.52783 41.55952</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.446656 -0.180054 0.324096 0.140676 -0.192521 -0.152214 -0.525176 -0.556264 0.091833 -0.763959 -0.776081 -0.796099 0.249334 0.233352 0.241974 0.244079 0.259681 0.250140 0.239440 0.216866 0.216656 0.217758 0.219559 0.232498 0.237212 0.213872 0.219701 0.340297</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="12">1 2 3 4 5 6 7 8 9 10 11 12</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="12">O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="12">-0.106359 -0.180054 0.324096 0.140676 0.056813 0.081138 -0.039123 -0.046443 0.091833 -0.090997 -0.106265 -0.125315</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.30028455e+00 -6.28254263e-01 3.46593235e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.08718176e+02 4.49796465e+00 1.03054696e+02 5.69196424e-01 2.09997427e+00 1.02736248e+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">-24.0247 -16.7090 -0.0005 -0.0004 0.0006 8.3323 88.9983 112.5418 136.8443</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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