<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018084</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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="4.6989"
                        y3="0.7110"
                        z3="-0.1742"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7260"
                        y3="-0.6753"
                        z3="0.1926"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.8010"
                        y3="-1.3955"
                        z3="0.1035"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.8168"
                        y3="1.4648"
                        z3="0.1674"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.1494"
                        y3="-0.3572"
                        z3="0.0865"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1732"
                        y3="0.4199"
                        z3="0.0877"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3650"
                        y3="0.5654"
                        z3="-0.0063"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3892"
                        y3="-0.5027"
                        z3="0.1790"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.6797"
                        y3="-0.1830"
                        z3="-0.0054"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.7065"
                        y3="0.2458"
                        z3="0.1848"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.0127"
                        y3="0.1456"
                        z3="-0.2238"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.9895"
                        y3="-0.1172"
                        z3="0.1786"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.9055"
                        y3="-0.3216"
                        z3="-0.7705"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.1596"
                        y3="-1.0608"
                        z3="-0.7554"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.2181"
                        y3="-0.9619"
                        z3="0.9994"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.2424"
                        y3="1.0260"
                        z3="-0.8242"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.1829"
                        y3="1.1220"
                        z3="0.9308"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.3687"
                        y3="1.2546"
                        z3="0.8457"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.3068"
                        y3="1.1483"
                        z3="-0.9327"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.3331"
                        y3="-1.0932"
                        z3="1.1005"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.3905"
                        y3="-1.1848"
                        z3="-0.6791"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.0973"
                        y3="-0.5421"
                        z3="-1.0706"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.2399"
                        y3="-0.3673"
                        z3="0.7157"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.7286"
                        y3="0.9605"
                        z3="-0.3606"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.1689"
                        y3="0.5056"
                        z3="1.0452"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-6.8804"
                        y3="0.1480"
                        z3="-0.7061"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.6947"
                        y3="-0.9582"
                        z3="-1.6224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.09389999999996</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/C9H14O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h3H,1,4-7H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,5,6,7,8,9,10,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s13;/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-31938.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=000018084.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">000018084</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 12 12 12 12 12 12 12 12 12 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="27">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 11 10 12 9 10 6 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 13 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3662 1.4312 1.374 1.3813 1.2234 1.2241 1.534 1.5289 1.0972 1.0972 1.5291 1.0971 1.0972 1.5128 1.0959 1.0961 1.5151 1.0959 1.0962 1.0941 1.0942 1.0933 1.3348 1.0822 1.084 1.0842</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 10 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 3 2 2 4 1 1 1 22 22 23 2 2 13 12 12 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 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 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">11 12 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 3 7 7 4 8 8 22 23 24 23 24 24 13 25 25 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.5057 114.0659 112.3256 109.4788 109.423 109.4504 109.4696 106.5242 112.336 109.4867 109.4137 109.438 109.4617 106.5356 113.1044 109.573 109.2688 107.9228 108.0436 108.8345 113.1765 109.5483 109.2472 107.9075 108.0215 108.8451 125.8431 108.9368 125.2063 126.9277 108.298 124.7677 110.2497 110.2447 108.1186 110.7219 108.724 108.7141 124.9632 112.089 122.9416 120.5704 121.0111 118.4185</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">11 11 9 9 9 12 12 10 10 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 6 6 20 20 21 21 2 2 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 9 11 11 11 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">3 7 22 23 24 4 8 13 25 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 3 1 3 1 3 2 4 2 4 2 4 26 27 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">0.0005 -178.7018 61.2702 -61.2797 -179.9973 0.0069 -179.0953 119.9997 -60.8891 179.9388 58.1339 -58.2773 58.1307 -63.6742 179.9145 -58.2678 179.9273 63.5161 179.8586 59.4092 -59.7517 -58.3171 -178.7665 62.0726 58.0918 -62.3576 178.4814 179.8686 59.4083 -59.7377 -58.2988 -178.7591 62.0949 58.1122 -62.3482 178.5058 176.2809 -2.4317 -62.3344 118.953 55.1955 -123.5171 176.6402 -2.4861 -61.9709 118.9028 55.5515 -123.5748 179.5277 -0.5118 0.5091 -179.5305</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5671 NPrTT= 28756 LenC2= 4791 LenP2D= 15820.</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= 158 RedAO= T EigKep= 2.69D-03 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 10 out of a maximum of 132</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="75">0.00316 0.00380 0.00384 0.00554 0.00596 0.00723 0.01279 0.02041 0.02138 0.02716 0.02963 0.03283 0.03567 0.03568 0.03663 0.03754 0.04542 0.04606 0.04819 0.04825 0.05029 0.05253 0.08157 0.08216 0.09326 0.09581 0.10104 0.10746 0.12114 0.12120 0.13174 0.13230 0.13858 0.15768 0.16003 0.16030 0.16066 0.16157 0.21136 0.21817 0.21864 0.21908 0.22509 0.24165 0.24965 0.25033 0.25277 0.26342 0.26494 0.29116 0.29515 0.29643 0.30903 0.31067 0.33980 0.33990 0.34000 0.34000 0.34111 0.34131 0.34164 0.34201 0.34227 0.34333 0.34498 0.35467 0.35548 0.35951 0.37955 0.47717 0.49627 0.50833 0.58527 0.84865 0.93662</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-6.22144360D-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">0.00160246 0.00000157 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000808 0.00000800 0.00000800</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.64559 2.80465 2.68795 2.68785 2.36550 2.35645 2.91571 2.91101 2.09221 2.09182 2.91107 2.09233 2.09200 2.87285 2.09359 2.09242 2.86299 2.09402 2.09310 2.08428 2.08430 2.07654 2.54992 2.07041 2.06529 2.06703 2.01817 2.06149 1.95142 1.92264 1.92361 1.90729 1.90627 1.84977 1.95060 1.92273 1.92280 1.90667 1.90751 1.85077 1.96973 1.93566 1.93988 1.88397 1.88675 1.84229 1.97213 1.93813 1.94054 1.88277 1.88518 1.83901 2.14323 1.92586 2.21410 2.14456 1.91169 2.22694 1.92453 1.92490 1.82837 1.90442 1.94047 1.94045 2.08958 2.00124 2.19236 2.08805 2.12646 2.06868 -0.00298 3.13703 1.05525 -1.04920 -3.13865 -0.00229 3.13828 3.13942 -0.00255 3.13572 1.01262 -1.02325 1.01135 -1.11175 3.13556 -1.02372 3.13636 1.10049 3.12575 1.00939 -1.03439 -1.02425 -3.14061 1.09879 0.99204 -1.12432 3.11508 3.13586 1.01756 -1.02412 -1.01498 -3.13329 1.10822 1.00286 -1.11544 3.12607 3.10348 -0.03978 -1.03427 2.10566 0.95069 -2.19257 3.10601 -0.03666 -1.02787 2.11264 0.95190 -2.19077 3.14096 -0.00049 -0.00020 3.14152</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">-0.00003 -0.00029 -0.00028 -0.00022 0.00019 0.00022 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 0.00004 0.00004 0.00001 0.00003 0.00003 0.00003 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00006 0.00003 0.00002 -0.00008 0.00006 0.00002 0.00003 0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00005 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00001 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">-0.00012 -0.00076 -0.00051 -0.00033 0.00019 0.00022 0.00012 0.00007 0.00002 0.00004 0.00007 0.00003 0.00002 0.00007 0.00001 0.00003 0.00001 0.00004 0.00000 0.00010 0.00010 0.00007 0.00005 0.00004 0.00010 -0.00001 0.00021 0.00012 0.00000 0.00003 0.00002 -0.00003 -0.00003 0.00002 -0.00004 0.00003 0.00003 0.00000 -0.00004 0.00001 -0.00017 0.00016 0.00017 -0.00002 -0.00013 -0.00003 -0.00019 0.00013 0.00020 -0.00003 -0.00005 -0.00006 -0.00010 0.00010 0.00009 -0.00015 0.00013 0.00014 0.00018 0.00017 0.00021 -0.00036 -0.00009 -0.00008 -0.00002 0.00071 -0.00069 -0.00024 0.00028 -0.00005 0.00051 -0.00055 -0.00016 0.00005 -0.00006 -0.00006 -0.00118 -0.00076 -0.00134 -0.00009 -0.00008 -0.00014 -0.00006 -0.00006 -0.00011 -0.00011 -0.00011 -0.00016 -0.00005 -0.00003 -0.00021 -0.00004 -0.00002 -0.00020 -0.00005 -0.00003 -0.00021 0.00025 0.00033 0.00020 0.00027 0.00035 0.00022 0.00026 0.00034 0.00021 0.00068 -0.00043 0.00077 -0.00035 0.00066 -0.00045 0.00025 -0.00093 0.00027 -0.00092 0.00016 -0.00103 0.00000 -0.00039 0.00066 0.00026</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">-0.00004 -0.00048 -0.00038 -0.00044 0.00011 0.00016 -0.00006 -0.00004 0.00000 -0.00001 -0.00005 -0.00001 -0.00001 -0.00013 0.00003 0.00004 -0.00004 0.00006 0.00004 0.00008 0.00008 -0.00002 0.00007 0.00006 -0.00001 0.00000 0.00011 0.00009 0.00002 0.00002 0.00005 -0.00004 -0.00006 0.00000 0.00002 0.00004 0.00006 -0.00009 -0.00004 0.00001 0.00007 0.00005 0.00003 0.00001 0.00005 -0.00023 0.00011 -0.00006 0.00004 -0.00002 0.00016 -0.00026 -0.00015 0.00012 0.00003 -0.00010 0.00021 -0.00011 0.00019 0.00019 0.00011 -0.00034 -0.00006 -0.00007 0.00009 -0.00024 0.00015 -0.00027 0.00029 -0.00003 -0.00032 0.00032 -0.00030 -0.00013 -0.00021 -0.00050 0.00014 -0.00057 0.00062 -0.00014 -0.00007 -0.00014 -0.00012 -0.00005 -0.00012 -0.00016 -0.00009 -0.00016 -0.00004 -0.00015 0.00009 -0.00003 -0.00014 0.00010 -0.00008 -0.00019 0.00005 0.00012 0.00011 0.00044 0.00012 0.00011 0.00044 0.00006 0.00005 0.00038 0.00005 0.00072 0.00017 0.00084 -0.00007 0.00060 -0.00204 -0.00135 -0.00205 -0.00137 -0.00228 -0.00159 0.00080 0.00051 -0.00053 -0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">-0.00016 -0.00124 -0.00089 -0.00076 0.00029 0.00038 0.00006 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00005 0.00005 0.00006 -0.00004 0.00010 0.00004 0.00017 0.00017 0.00005 0.00012 0.00009 0.00010 -0.00001 0.00032 0.00022 0.00002 0.00004 0.00007 -0.00007 -0.00009 0.00002 -0.00002 0.00007 0.00009 -0.00009 -0.00008 0.00002 -0.00009 0.00021 0.00020 0.00000 -0.00008 -0.00026 -0.00008 0.00007 0.00024 -0.00005 0.00012 -0.00032 -0.00029 0.00019 0.00010 -0.00029 0.00030 -0.00002 0.00037 0.00036 0.00031 -0.00069 -0.00015 -0.00015 0.00006 0.00048 -0.00054 -0.00050 0.00058 -0.00007 0.00019 -0.00023 -0.00046 -0.00008 -0.00027 -0.00056 -0.00104 -0.00132 -0.00072 -0.00023 -0.00015 -0.00028 -0.00018 -0.00011 -0.00023 -0.00028 -0.00020 -0.00033 -0.00009 -0.00018 -0.00012 -0.00007 -0.00016 -0.00010 -0.00013 -0.00022 -0.00016 0.00037 0.00044 0.00064 0.00039 0.00046 0.00066 0.00032 0.00039 0.00059 0.00073 0.00029 0.00094 0.00050 0.00059 0.00015 -0.00178 -0.00229 -0.00178 -0.00228 -0.00212 -0.00262 0.00080 0.00011 0.00013 -0.00056</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.64543 2.80341 2.68706 2.68709 2.36579 2.35683 2.91577 2.91104 2.09223 2.09184 2.91109 2.09236 2.09201 2.87280 2.09363 2.09248 2.86295 2.09412 2.09314 2.08445 2.08447 2.07659 2.55004 2.07050 2.06538 2.06702 2.01849 2.06170 1.95144 1.92268 1.92368 1.90722 1.90618 1.84979 1.95058 1.92281 1.92289 1.90658 1.90743 1.85079 1.96963 1.93588 1.94008 1.88396 1.88667 1.84203 1.97205 1.93820 1.94078 1.88272 1.88530 1.83869 2.14294 1.92605 2.21419 2.14428 1.91199 2.22692 1.92490 1.92526 1.82868 1.90372 1.94032 1.94030 2.08965 2.00172 2.19182 2.08755 2.12703 2.06861 -0.00279 3.13680 1.05479 -1.04927 -3.13891 -0.00286 3.13725 3.13810 -0.00327 3.13549 1.01246 -1.02353 1.01117 -1.11186 3.13533 -1.02400 3.13616 1.10017 3.12566 1.00921 -1.03451 -1.02433 -3.14077 1.09869 0.99191 -1.12454 3.11493 3.13623 1.01800 -1.02347 -1.01459 -3.13283 1.10889 1.00318 -1.11505 3.12666 3.10421 -0.03949 -1.03334 2.10615 0.95128 -2.19242 3.10422 -0.03895 -1.02965 2.11036 0.94978 -2.19339 -3.14142 -0.00038 -0.00008 3.14096</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">0.000291 0.000053 0.009254 0.001603</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">-7.013453e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">9 11 10 12 9 10 6 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 13 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4 1.4842 1.4224 1.4223 1.2518 1.247 1.5429 1.5404 1.1071 1.1069 1.5405 1.1072 1.107 1.5202 1.1079 1.1073 1.515 1.1081 1.1076 1.103 1.103 1.0989 1.3494 1.0956 1.0929 1.0938</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 10 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 3 2 2 4 1 1 1 22 22 23 2 2 13 12 12 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 2 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 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">11 12 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 3 7 7 4 8 8 22 23 24 23 24 24 13 25 25 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">115.6326 118.1146 111.808 110.159 110.2146 109.2794 109.2211 105.9841 111.7614 110.1645 110.1683 109.2444 109.2922 106.0415 112.8571 110.9052 111.1469 107.9433 108.1028 105.5556 112.9945 111.0469 111.185 107.8747 108.0129 105.3673 122.7979 110.3437 126.8583 122.8743 109.5317 127.594 110.2675 110.2886 104.7578 109.115 111.1805 111.1795 119.7242 114.6629 125.6129 119.6365 121.8371 118.5265</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">11 11 9 9 9 12 12 10 10 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 18 18 19 19 6 6 20 20 21 21 2 2 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 1 1 1 2 2 2 2 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 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">9 9 11 11 11 10 10 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">3 7 22 23 24 4 8 13 25 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 1 3 1 3 1 3 2 4 2 4 2 4 26 27 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-0.171 179.7384 60.4616 -60.1144 -179.8313 -0.1314 179.8104 179.8758 -0.1461 179.6635 58.0186 -58.6281 57.9462 -63.6987 179.6546 -58.6547 179.7004 63.0537 179.0922 57.8337 -59.2664 -58.6854 -179.9439 62.956 56.8397 -64.4188 178.4812 179.6716 58.3018 -58.6775 -58.1543 -179.5241 63.4966 57.4595 -63.9103 179.1104 177.8162 -2.279 -59.2595 120.6454 54.4703 -125.6249 177.9611 -2.1005 -58.8927 121.0456 54.5396 -125.5221 -180.0361 -0.0283 -0.0117</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.6989"
                                 y3="0.7110"
                                 z3="-0.1742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.7260"
                                 y3="-0.6753"
                                 z3="0.1926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.8010"
                                 y3="-1.3955"
                                 z3="0.1035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.8168"
                                 y3="1.4648"
                                 z3="0.1674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.1494"
                                 y3="-0.3572"
                                 z3="0.0865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.1732"
                                 y3="0.4199"
                                 z3="0.0877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.3650"
                                 y3="0.5654"
                                 z3="-0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3892"
                                 y3="-0.5027"
                                 z3="0.1790">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.6797"
                                 y3="-0.1830"
                                 z3="-0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.7065"
                                 y3="0.2458"
                                 z3="0.1848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.0127"
                                 y3="0.1456"
                                 z3="-0.2238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.9895"
                                 y3="-0.1172"
                                 z3="0.1786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.9055"
                                 y3="-0.3216"
                                 z3="-0.7705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.1596"
                                 y3="-1.0608"
                                 z3="-0.7554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.2181"
                                 y3="-0.9619"
                                 z3="0.9994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.2424"
                                 y3="1.0260"
                                 z3="-0.8242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.1829"
                                 y3="1.1220"
                                 z3="0.9308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.3687"
                                 y3="1.2546"
                                 z3="0.8457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.3068"
                                 y3="1.1483"
                                 z3="-0.9327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.3331"
                                 y3="-1.0932"
                                 z3="1.1005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.3905"
                                 y3="-1.1848"
                                 z3="-0.6791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.0973"
                                 y3="-0.5421"
                                 z3="-1.0706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.2399"
                                 y3="-0.3673"
                                 z3="0.7157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.7286"
                                 y3="0.9605"
                                 z3="-0.3606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.1689"
                                 y3="0.5056"
                                 z3="1.0452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.8804"
                                 y3="0.1480"
                                 z3="-0.7061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.6947"
                                 y3="-0.9582"
                                 z3="-1.6224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.09389999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h3H,1,4-7H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,5,6,7,8,9,10,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 8.546070 0.000000 2.306661 7.561902 0.000000 7.561128 2.325362 7.209763 0.000000 3.715907 4.886918 2.847690 4.365429 0.000000 4.887810 3.719255 4.369232 2.843728 1.534000 0.000000 2.344457 6.219259 2.432957 5.262142 1.528884 2.544104 0.000000 6.217940 2.343205 5.266970 2.430891 2.544448 1.529112 3.907581 0.000000 1.366198 7.424686 1.223409 6.704448 2.537954 3.900897 1.512792 5.082318 0.000000 7.428677 1.373996 6.711783 1.224104 3.904003 2.541131 5.085152 1.515112 6.403405 0.000000 1.431156 9.782103 2.715462 8.936073 4.899059 6.199809 3.678213 7.441147 2.366129 8.729344 0.000000 9.730132 1.381341 8.883275 2.687652 6.144280 4.847008 7.388423 3.620880 8.671402 2.311687 11.012692 0.000000 10.671229 2.408918 9.804758 3.689302 7.106851 5.843423 8.352960 4.618583 9.616686 3.386465 11.939876 1.334776 0.000000 4.000464 4.991633 2.797629 4.800205 1.097248 2.163249 2.158394 2.771455 2.771991 4.187829 5.028974 6.290800 7.103681 0.000000 4.036323 5.017688 2.768035 4.781372 1.097164 2.162472 2.158578 2.771630 2.770520 4.186239 5.070598 6.318349 7.368053 1.758558 0.000000 4.993813 4.007964 4.803475 2.793448 2.163267 1.097136 2.771218 2.158352 4.185091 2.774632 6.345223 4.984724 5.821478 2.514970 3.067625 0.000000 5.022143 4.040889 4.784735 2.763643 2.162383 1.097204 2.771237 2.158706 4.183201 2.773590 6.377454 5.020441 6.142195 3.067604 2.512000 1.758631 0.000000 2.601063 6.426229 3.102479 5.233898 2.158929 2.780745 1.095862 4.201714 2.123626 5.216524 3.956317 7.514650 8.576648 3.063743 2.502074 3.107840 2.556460 0.000000 2.547292 6.402069 3.126861 5.249921 2.155197 2.778882 1.096073 4.197868 2.125347 5.215025 3.904054 7.488155 8.344387 2.495521 3.061245 2.554437 3.109973 1.782649 0.000000 6.423786 2.593240 5.238738 3.100872 2.780773 2.158843 4.201417 1.095901 5.213410 2.125478 7.566318 3.895091 5.000285 3.107888 2.556576 3.063512 2.501773 4.390946 4.733613 0.000000 6.397638 2.544408 5.254382 3.125904 2.778877 2.155195 4.197576 1.096174 5.211948 2.127157 7.535558 3.850743 4.597683 2.554253 3.109958 2.495361 3.061275 4.733632 4.379235 1.782880 0.000000 2.080701 9.905081 2.716578 9.220709 5.084760 6.448742 4.036007 7.590174 2.666157 8.927693 1.094147 11.165043 12.008576 4.974865 5.316740 6.535400 6.798216 4.561008 4.152633 7.760685 7.525522 0.000000 2.080705 9.984371 2.716656 9.256405 5.129248 6.491681 4.050440 7.649153 2.666191 8.983085 1.094233 11.245019 12.236079 5.334278 5.064831 6.806819 6.596715 4.199244 4.525875 7.617436 7.799793 1.800488 0.000000 2.053455 10.596251 3.786419 9.573284 5.750105 6.937439 4.395752 8.266245 3.275599 9.477836 1.093293 11.779900 12.705600 5.937616 5.992565 6.986706 7.032967 4.533253 4.462609 8.446508 8.403781 1.777764 1.777724 0.000000 9.944979 2.050222 9.217380 2.687559 6.448600 5.087354 7.607160 4.006632 8.937318 2.621297 11.259136 1.082155 2.126877 6.763555 6.553581 5.294891 5.025259 7.577349 7.759590 4.156029 4.484080 11.510932 11.446888 11.988900 0.000000 11.605174 3.381675 10.822668 4.360024 8.084623 6.759481 9.281237 5.600008 10.588496 4.269041 12.902118 2.104407 1.084021 8.130512 8.350228 6.696856 6.963090 9.443437 9.244273 5.964639 5.649432 13.001146 13.207169 13.637610 2.474704 0.000000 10.625932 2.692589 9.661174 4.166128 7.079777 5.942269 8.360138 4.689334 9.544370 3.693904 11.842199 2.109073 1.084172 6.909678 7.393284 5.856769 6.420748 8.718166 8.302833 5.143536 4.412176 11.812235 12.175818 12.633762 3.087923 1.862570 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8906165 0.1864270 0.1808630</array>
                  </module>
               </module>
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                        <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>
                     </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="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="158">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">1.13232 0.85933 0.95006 0.86954 0.99210 1.19831 1.26244 0.11927 0.38157 0.46485 1.13229 0.85935 0.95041 0.86917 1.00953 1.18940 1.27113 0.12796 0.36682 0.45637 1.13248 0.85920 0.97561 0.84054 1.31375 1.07028 1.01485 0.43522 0.20354 0.36916 1.13250 0.85917 0.97822 0.84035 1.31865 1.06822 1.00567 0.42575 0.19845 0.36411 1.17424 0.81425 0.72339 0.60725 0.85368 0.89003 0.93512 0.04307 0.10675 0.21674 1.17424 0.81425 0.72343 0.60755 0.85406 0.89002 0.93519 0.04015 0.10587 0.21579 1.17420 0.81414 0.72691 0.63132 0.85847 0.90750 0.94001 0.07811 0.15529 0.22603 1.17420 0.81414 0.72673 0.63562 0.85812 0.90784 0.93958 0.08120 0.15576 0.23027 1.17458 0.81395 0.80538 0.22585 0.88115 0.85811 0.72434 0.04798 0.07401 0.17977 1.17460 0.81393 0.80674 0.23467 0.87763 0.85853 0.72257 0.07215 0.07531 0.16737 1.17427 0.81435 0.75064 0.65742 0.73671 0.94817 0.98480 0.08379 0.17767 0.19840 1.17443 0.81416 0.77769 0.36885 0.77996 0.83551 0.94913 -0.00524 0.15027 0.14105 1.17439 0.81432 0.75585 0.54931 0.92049 0.83451 0.88660 0.17726 0.26622 0.15364 0.51668 0.27147 0.51649 0.26916 0.51666 0.27063 0.51651 0.26952 0.51172 0.24161 0.51158 0.24242 0.51130 0.24107 0.51131 0.24132 0.51451 0.24657 0.51444 0.24628 0.51601 0.24656 0.51976 0.24506 0.51250 0.24942 0.51215 0.25555</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6255 0.0822 -0.2438</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.6764</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.9120 -88.8838 -73.0878</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.8802 -0.4673 2.0026</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.3825 -15.5892 0.2067 7.8802 -0.4673 2.0026</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">36.0041 0.0784 2.8731 -3.8315 21.8605 -14.7742 -5.7219 -1.9506 -1.0123 -5.1475</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5222.1843 -356.4067 -143.2416 -7.0510 9.7598 27.3796 -0.9617 -7.4043 1.2754 -1355.6873 -1099.4862 -73.6497 50.5766 -0.3218 -0.4956</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.814679"
                                 y3="0.672121"
                                 z3="0.042876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.780404"
                                 y3="-0.472156"
                                 z3="-0.163746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.834969"
                                 y3="-1.430154"
                                 z3="-0.171664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.818894"
                                 y3="1.624447"
                                 z3="0.264584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.167836"
                                 y3="-0.295107"
                                 z3="-0.077802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.134422"
                                 y3="0.522814"
                                 z3="0.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.417877"
                                 y3="0.594569"
                                 z3="0.059424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.383741"
                                 y3="-0.366588"
                                 z3="-0.097986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.7156"
                                 y3="-0.191208"
                                 z3="-0.038677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.679655"
                                 y3="0.407916"
                                 z3="0.028731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.147502"
                                 y3="0.023815"
                                 z3="-0.034641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.09338"
                                 y3="0.068174"
                                 z3="-0.078816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.161149"
                                 y3="-0.737026"
                                 z3="-0.258522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.197064"
                                 y3="-0.818717"
                                 z3="-1.052869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.197841"
                                 y3="-1.087395"
                                 z3="0.694665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.161097"
                                 y3="1.318418"
                                 z3="-0.721861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.166672"
                                 y3="1.041491"
                                 z3="1.025181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.416455"
                                 y3="1.131577"
                                 z3="1.028453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.433855"
                                 y3="1.383563"
                                 z3="-0.717275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.391573"
                                 y3="-1.169883"
                                 z3="0.665267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.391246"
                                 y3="-0.889385"
                                 z3="-1.074435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.259486"
                                 y3="-0.505717"
                                 z3="-0.995662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.270946"
                                 y3="-0.6967"
                                 z3="0.79128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.866303"
                                 y3="0.850738"
                                 z3="0.049137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.132907"
                                 y3="1.141895"
                                 z3="0.135493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.169377"
                                 y3="-0.320453"
                                 z3="-0.192364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.049796"
                                 y3="-1.804347"
                                 z3="-0.470371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.09389999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h3H,1,4-7H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,5,6,7,8,9,10,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 8.673379 0.000000 2.329252 7.675398 0.000000 7.695942 2.345999 7.334494 0.000000 3.774858 4.952152 2.900127 4.438011 0.000000 4.951355 3.785215 4.429252 2.909815 1.542927 0.000000 2.398114 6.293361 2.482148 5.341021 1.540440 2.553334 0.000000 6.286427 2.399888 5.326494 2.480996 2.552658 1.540472 3.924398 0.000000 1.399987 7.502309 1.251767 6.788828 2.550181 3.916626 1.520248 5.102700 0.000000 7.499003 1.422400 6.771927 1.246981 3.912644 2.547895 5.101040 1.515027 6.423611 0.000000 1.484159 9.941125 2.735070 9.113058 4.990055 6.302250 3.774217 7.541621 2.441393 8.835738 0.000000 9.927194 1.422349 9.053675 2.777264 6.271746 4.981361 7.530948 3.735078 8.812889 2.439889 11.241056 0.000000 11.070019 2.397308 10.020496 4.125634 7.344520 6.164609 8.687572 4.794437 9.894261 3.676167 12.334176 1.349360 0.000000 4.063298 5.068119 2.847617 4.881870 1.107148 2.187193 2.173697 2.788687 2.786642 4.207545 5.123815 6.426900 7.401416 0.000000 4.074584 5.089038 2.796865 4.865513 1.106944 2.187752 2.172791 2.795071 2.771290 4.208847 5.125019 6.443064 7.428732 1.768067 0.000000 5.075516 4.076399 4.881179 2.851424 2.187313 1.107214 2.790245 2.173321 4.215980 2.781284 6.476626 5.128746 6.359258 2.553725 3.105027 0.000000 5.090699 4.094354 4.853308 2.820041 2.187231 1.107039 2.795052 2.173809 4.209914 2.776583 6.482877 5.141848 6.383163 3.104584 2.550155 1.768863 0.000000 2.633238 6.511095 3.164637 5.313690 2.195057 2.799901 1.107879 4.237316 2.139230 5.243421 4.034603 7.665147 8.872613 3.102009 2.553482 3.121263 2.584699 0.000000 2.598520 6.509001 3.190269 5.349153 2.197648 2.814626 1.107261 4.245065 2.140857 5.258935 4.013238 7.667929 8.864617 2.548001 3.102730 2.595773 3.148953 1.763906 0.000000 6.503685 2.623089 5.299523 3.163238 2.804989 2.197053 4.241727 1.108107 5.247529 2.133960 7.665015 3.973640 4.877459 3.126716 2.590895 3.103199 2.553448 4.464269 4.802646 0.000000 6.496167 2.590658 5.331112 3.185985 2.809866 2.198431 4.242308 1.107622 5.257387 2.135407 7.664714 3.951452 4.841580 2.589365 3.142021 2.551856 3.104231 4.796354 4.463771 1.762170 0.000000 2.133853 10.074353 2.722469 9.409719 5.178003 6.559615 4.133014 7.697019 2.736073 9.043912 1.102954 11.404276 12.444639 5.072411 5.368035 6.680293 6.911814 4.641838 4.275785 7.857386 7.660751 0.000000 2.134126 10.099115 2.720146 9.396293 5.192139 6.562687 4.129059 7.713235 2.733888 9.050686 1.102963 11.423221 12.476405 5.400004 5.089044 6.908072 6.672252 4.272698 4.618062 7.678149 7.888422 1.797156 0.000000 2.059394 10.730691 3.800026 9.718440 5.813914 7.008401 4.455808 8.340668 3.319682 9.556245 1.098860 11.985941 13.127457 6.011802 6.025323 7.085019 7.102942 4.564984 4.529667 8.523792 8.513375 1.816536 1.816533 0.000000 9.959103 2.126963 9.334484 2.367314 6.466053 5.037442 7.570977 4.047997 8.950060 2.562922 11.336961 1.095613 2.177814 6.732365 6.735041 5.048278 5.046297 7.601996 7.618497 4.429736 4.426065 11.566363 11.569717 12.003052 0.000000 12.027391 3.392488 11.060176 4.787289 8.338039 7.089380 9.634111 5.786590 10.886829 4.553790 13.322262 2.115110 1.092902 8.425323 8.448986 7.216804 7.237070 9.771743 9.767357 5.902549 5.872694 13.454143 13.481520 14.086529 2.528470 0.000000 11.154960 2.649320 9.896355 4.768177 7.384182 6.377752 8.816857 4.896723 9.907146 4.062150 12.341237 2.138780 1.093825 7.336741 7.375607 6.670209 6.704224 9.085347 9.066204 4.836451 4.785827 12.388737 12.434602 13.196400 3.144534 1.879545 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8278658 0.1797509 0.1726507</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= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 5671 NPrTT= 28756 LenC2= 4738 LenP2D= 15609.</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= 158 RedAO= T EigKep= 2.87D-03 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 149 149 149 149 150 MxSgAt= 27 MxSgA2= 27.</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">-651.058287523427</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.948149839065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.110137684361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.285290471113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.337140632048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.282223871871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003066599243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.354679771884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072455900014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.408554017944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053874246059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.408697960137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000143942193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409074566909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000376606772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409086711586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012144677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409089673025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002961439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409168458628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078785604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409168471124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409168564642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000093518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409168587143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409168598005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409168598228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409168598266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.409168598273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-651.409168598</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.491979120739e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.016168123187e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.695340893928e+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=81000793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95392 IEndB=       95392 NGot=   939524096 MDV=   860533064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533064 LenY=   860507659</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.46098544e-01 3.23213423e-02 -9.59154836e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 8 8 6 6 6 6 6 6 6 6 6 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">-0.000251748 0.019887558 -0.001400656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000494557 -0.019719241 -0.009563835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012694652 -0.040807905 0.004077310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014788387 0.033001755 0.000188961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003048550 -0.001987571 0.000867758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002821007 0.001987564 0.000686828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005453331 -0.005017529 0.000587028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004465800 0.006152009 -0.000508188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031464703 0.027836264 -0.003262633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046585396 -0.022004717 0.000956206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024052417 -0.004235242 -0.000966496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027243830 0.012747829 0.012899564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001591265 -0.006570379 -0.006882112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000921099 -0.005099747 -0.004221058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001222025 -0.004692875 0.004629139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001221085 0.004634730 -0.004793421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000862682 0.005121249 0.004126791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000617256 0.008101912 0.002421909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313446 0.007721139 -0.002895091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000555978 -0.008067607 0.003392697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001496913 -0.008051353 -0.001894998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001614119 -0.007160651 -0.002498958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002239187 -0.006568726 0.003439709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140834 0.006376145 -0.000609152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005053172 0.008322011 0.006489287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005320001 0.001659184 0.001742246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000440634 -0.003565805 -0.007008834</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046585396</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011771522</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427697911468</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427710999833</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013088364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427710504939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000494894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427711155440</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000650502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427711209094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427711216953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427711217478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427711217495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427711217498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-651.427711217</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.483762906536e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.989561761599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.568064408448e+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=81000793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95392 IEndB=       95392 NGot=   939524096 MDV=   860533064</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533064 LenY=   860507659</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=  12561 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="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-18.821167 -18.808045 -18.775206 -18.763015 -10.040747 -10.030146 -9.965713 -9.951824 -9.922463 -9.917734 -9.905144 -9.904429 -9.903430 -1.022658 -1.008697 -0.949888 -0.931334 -0.748466 -0.720919 -0.697650 -0.662112 -0.619961 -0.568597 -0.532830 -0.505194 -0.502366 -0.456548 -0.449462 -0.448733 -0.433518 -0.417530 -0.410995 -0.409502 -0.393672 -0.381553 -0.378644 -0.371524 -0.354432 -0.347263 -0.322963 -0.319936 -0.310555 -0.310086 -0.308644 -0.301938 -0.293384 -0.258719 -0.242523 -0.229835 -0.223591 -0.066037 -0.046841 -0.019115 0.040308 0.067751 0.072577 0.085186 0.097881 0.109716 0.116290 0.118856 0.132549 0.139969 0.149165 0.162425 0.164828 0.170323 0.174307 0.175056 0.182123 0.195905 0.201987 0.206217 0.212203 0.226088 0.227829 0.233722 0.240695 0.251168 0.255944 0.274577 0.285488 0.286588 0.288670 0.299392 0.314120 0.317823 0.320402 0.326977 0.349194 0.364990 0.379876 0.399446 0.402706 0.410647 0.428062 0.443211 0.446568 0.461036 0.463122 0.478421 0.496508 0.509414 0.515938 0.553604 0.572063 0.638875 0.648597 0.673186 0.695363 0.718082 0.741227 0.767498 0.807599 0.812947 0.817432 0.823241 0.842762 0.861207 0.874556 0.881115 0.911518 0.937395 0.972668 0.979803 1.013415 1.022653 1.031357 1.039404 1.074602 1.087187 1.116049 1.120931 1.152178 1.165564 1.170110 1.201753 1.253479 1.268231 1.387389 1.478970 1.636736 1.638978 1.692228 1.715895 22.358592 22.371047 22.428070 22.501081 22.537417 22.605554 22.650966 22.665353 22.667867 41.483704 41.498634 41.522879 41.535477</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.115263 29.116128 29.116964 29.117136 15.957267 15.957394 15.958168 15.958596 15.955622 15.955837 15.958017 15.956066 15.957979 2.506291 2.491177 2.826058 2.824903 1.417765 1.600185 1.613093 1.604709 1.612554 1.727693 1.428792 1.468498 1.778866 1.562122 0.979467 1.408615 1.217902 2.013180 1.939310 1.234511 1.631515 1.306580 1.456889 1.383056 1.397602 1.403709 1.675873 1.527931 1.746035 1.565798 1.835973 2.089183 1.075244 2.296326 2.426934 2.426067 1.607301 1.976171 2.254395 1.762542 2.005065 2.269846 1.160819 1.386758 1.178943 1.379650 1.035867 1.242764 1.312549 1.274988 2.139578 1.243088 1.082597 1.978838 1.209328 1.312699 1.662216 1.400651 1.365513 1.228766 1.829660 1.198815 1.637234 1.724020 1.240449 1.175286 1.387551 1.605212 1.429604 1.263145 1.230501 2.047152 1.809537 1.384019 1.911641 1.900823 1.429362 2.136171 1.640228 2.025043 1.434753 1.892574 2.150938 2.251402 1.279233 2.148996 1.291155 1.898642 3.087865 3.313923 2.913600 2.577335 2.125288 2.473179 2.377627 2.742350 2.261912 2.660736 2.439527 2.452612 2.639077 2.874480 2.793453 2.646351 2.885734 2.797335 2.884792 2.924747 2.874963 2.950140 3.086668 3.022539 2.462970 2.792604 2.797752 2.504752 2.695311 2.659738 2.528781 2.604647 2.792649 2.647188 2.718780 2.797876 2.793651 3.016832 2.893572 2.882930 5.017370 5.019097 5.270489 5.360227 57.390974 57.406359 57.403615 57.391370 57.412061 57.402740 57.400495 57.384685 57.373180 105.850835 105.849899 105.842460 105.841605</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.483762906536D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1141.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T15:39:41.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.229793 -0.232428 -0.214637 -0.191103 -0.364528 -0.360562 -0.511976 -0.523467 0.214871 0.196500 -0.526215 0.014184 -0.532589 0.211851 0.214351 0.212716 0.213964 0.246671 0.246002 0.247627 0.247374 0.238927 0.239279 0.237426 0.235176 0.238071 0.232306</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-10.03015 -9.96571 -9.95182 -9.92246 -9.91773 -9.90514 -9.90443 -9.90343 -1.02266 -1.00870 -0.94989 -0.93133 -0.74847 -0.72092 -0.69765 -0.66211 -0.61996 -0.56860 -0.53283 -0.50519 -0.50237 -0.45655 -0.44946 -0.44873 -0.43352 -0.41753 -0.41100 -0.40950 -0.39367 -0.38155 -0.37864 -0.37152 -0.35443 -0.34726 -0.32296 -0.31994 -0.31056 -0.31009 -0.30864 -0.30194 -0.29338 -0.25872 -0.24252 -0.22983 -0.22359</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.06604 -0.04684 -0.01911 0.04031 0.06775 0.07258 0.08519 0.09788 0.10972 0.11629 0.11886 0.13255 0.13997 0.14917 0.16243 0.16483 0.17032 0.17431 0.17506 0.18212 0.19591 0.20199 0.20622 0.21220 0.22609 0.22783 0.23372 0.24070 0.25117 0.25594 0.27458 0.28549 0.28659 0.28867 0.29939 0.31412 0.31782 0.32040 0.32698 0.34919 0.36499 0.37988 0.39945 0.40271 0.41065 0.42806 0.44321 0.44657 0.46104 0.46312 0.47842 0.49651 0.50941 0.51594 0.55360 0.57206 0.63887 0.64860 0.67319 0.69536 0.71808 0.74123 0.76750 0.80760 0.81295 0.81743 0.82324 0.84276 0.86121 0.87456 0.88112 0.91152 0.93739 0.97267 0.97980 1.01341 1.02265 1.03136 1.03940 1.07460 1.08719 1.11605 1.12093 1.15218 1.16556 1.17011 1.20175 1.25348 1.26823 1.38739 1.47897 1.63674 1.63898 1.69223 1.71589 22.35859 22.37105 22.42807 22.50108 22.53742 22.60555 22.65097 22.66535 22.66787 41.48370 41.49863 41.52288 41.53548</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="158">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="158">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">1.13242 0.85927 0.95346 0.89099 0.96703 1.18462 1.25907 0.14583 0.39626 0.47628 1.13238 0.85930 0.95266 0.89055 0.98946 1.20200 1.23565 0.15611 0.38460 0.46689 1.13254 0.85916 0.97713 0.85599 1.31033 1.05359 1.01186 0.44474 0.21480 0.37725 1.13254 0.85915 0.97845 0.85456 1.30679 1.05604 1.01282 0.44251 0.21412 0.36738 1.17427 0.81427 0.72260 0.62090 0.84557 0.88641 0.93120 0.04429 0.10894 0.21080 1.17427 0.81427 0.72252 0.62180 0.84623 0.88604 0.93151 0.04547 0.10905 0.20823 1.17424 0.81417 0.72532 0.64777 0.85120 0.90162 0.93494 0.07376 0.15468 0.22532 1.17423 0.81416 0.72495 0.65506 0.85121 0.90343 0.93614 0.07687 0.15725 0.22987 1.17469 0.81393 0.80685 0.25942 0.86187 0.84692 0.71067 0.04378 0.06503 0.18542 1.17470 0.81390 0.80856 0.26737 0.86055 0.84048 0.71350 0.04211 0.06681 0.17305 1.17437 0.81434 0.75161 0.67174 0.71656 0.93500 0.97730 0.09109 0.17117 0.20240 1.17453 0.81423 0.78022 0.39023 0.76656 0.95355 0.80657 -0.05490 0.09319 0.22657 1.17438 0.81434 0.74926 0.58334 0.92791 0.93169 0.77445 0.16595 0.17594 0.27480 0.51216 0.27459 0.51186 0.27235 0.51212 0.27440 0.51197 0.27280 0.50614 0.24520 0.50644 0.24445 0.50517 0.24101 0.50544 0.24090 0.51008 0.24864 0.51006 0.24868 0.51303 0.25294 0.50650 0.23609 0.50925 0.26428 0.50786 0.25620</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.265220 -0.269594 -0.237380 -0.224372 -0.359239 -0.359390 -0.503023 -0.523156 0.231403 0.238955 -0.505567 0.049248 -0.572062 0.213247 0.215781 0.213477 0.215238 0.248658 0.249112 0.253823 0.253664 0.241283 0.241259 0.234031 0.257412 0.226474 0.235938</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">3.60044272e-01 1.52796566e-02 -4.35373650e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9151 0.0388 -0.1107</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9226</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-59.5753 -86.3882 -76.8275</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.7841 1.1563 -1.2500</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.6884 -12.1245 -2.5639 7.7841 1.1563 -1.2500</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">42.8182 -9.6912 9.7991 -17.0230 6.0152 1.2392 11.0899 -2.1225 1.6410 -3.5392</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5412.7029 -390.7604 -114.4884 30.4197 -11.9225 58.5382 -25.5474 -32.6759 -19.9677 -1331.8366 -1255.1287 -77.3570 -3.7058 5.3350 -8.5013</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-651.4277112</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.216E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.003E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">10.9204461,-9.014279,-1.9061672,5.7872609,0.8596661,-0.9293438</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H14O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3600443 0.0152797 -0.0435374</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="4.81467897"
                        y3="0.67212054"
                        z3="0.04287576">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000259920 -0.000193135 -0.000008715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000030355 0.000285707 0.000023240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000051434 -0.000181038 -0.000008191</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000069880 0.000205643 0.000055088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000011573 -0.000011846 -0.000000522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012297 0.000008541 0.000004858</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007377 -0.000057295 0.000007326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000010737 0.000069207 -0.000002529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000064863 0.000251201 -0.000008131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000117514 -0.000418168 -0.000121902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000322935 0.000237939 0.000025942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000261888 -0.000075032 0.000048931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000029727 -0.000070601 -0.000002072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005312 -0.000006205 -0.000003928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008619 -0.000002084 0.000007041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000009351 0.000005021 -0.000007533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007944 0.000003409 0.000000933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007809 0.000034127 -0.000004069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000011831 0.000023779 -0.000001680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001922 -0.000027456 0.000011777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007048 -0.000044777 0.000012363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000023486 -0.000052133 -0.000013475</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000024712 -0.000046383 0.000004966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000018194 0.000000318 -0.000004339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000037032 0.000031602 -0.000005738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000014507 0.000031889 -0.000013312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000027510 -0.000002229 0.000003670</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.78040365"
                        y3="-0.47215635"
                        z3="-0.16374579"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.83496944"
                        y3="-1.43015357"
                        z3="-0.17166371"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.81889438"
                        y3="1.62444699"
                        z3="0.26458352"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.16783641"
                        y3="-0.29510695"
                        z3="-0.07780236"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.13442236"
                        y3="0.52281376"
                        z3="0.04769998"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.41787673"
                        y3="0.59456947"
                        z3="0.05942449"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.38374066"
                        y3="-0.36658769"
                        z3="-0.09798576"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.71559975"
                        y3="-0.19120822"
                        z3="-0.03867657"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.67965507"
                        y3="0.40791551"
                        z3="0.0287312"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.14750239"
                        y3="0.02381522"
                        z3="-0.03464125"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.09337966"
                        y3="0.06817359"
                        z3="-0.07881601"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.1611487"
                        y3="-0.73702631"
                        z3="-0.25852237"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.19706436"
                        y3="-0.81871691"
                        z3="-1.05286866"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.19784115"
                        y3="-1.08739468"
                        z3="0.69466462"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.16109654"
                        y3="1.3184177"
                        z3="-0.72186132"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.1666722"
                        y3="1.04149119"
                        z3="1.0251811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.41645475"
                        y3="1.13157717"
                        z3="1.02845282"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.43385451"
                        y3="1.38356271"
                        z3="-0.71727479"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.39157308"
                        y3="-1.16988348"
                        z3="0.66526747"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.39124608"
                        y3="-0.88938548"
                        z3="-1.07443481"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.259486"
                        y3="-0.50571711"
                        z3="-0.99566238"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.27094568"
                        y3="-0.69670024"
                        z3="0.79127984"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.86630257"
                        y3="0.85073803"
                        z3="0.04913702"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.13290694"
                        y3="1.14189491"
                        z3="0.13549254"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.16937696"
                        y3="-0.32045296"
                        z3="-0.19236386"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.04979642"
                        y3="-1.80434685"
                        z3="-0.47037074"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.09389999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H14O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h3H,1,4-7H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,5,6,7,8,9,10,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s13;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000018084</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H14O4)]</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="4.81468"
                        y3="0.67212"
                        z3="0.04288"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7804"
                        y3="-0.47216"
                        z3="-0.16375"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.83497"
                        y3="-1.43015"
                        z3="-0.17166"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.81889"
                        y3="1.62445"
                        z3="0.26458"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.16784"
                        y3="-0.29511"
                        z3="-0.0778"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.13442"
                        y3="0.52281"
                        z3="0.0477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.41788"
                        y3="0.59457"
                        z3="0.05942"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.38374"
                        y3="-0.36659"
                        z3="-0.09799"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.7156"
                        y3="-0.19121"
                        z3="-0.03868"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.67966"
                        y3="0.40792"
                        z3="0.02873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="6.1475"
                        y3="0.02382"
                        z3="-0.03464"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-5.09338"
                        y3="0.06817"
                        z3="-0.07882"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-6.16115"
                        y3="-0.73703"
                        z3="-0.25852"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.19706"
                        y3="-0.81872"
                        z3="-1.05287"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.19784"
                        y3="-1.0874"
                        z3="0.69467"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.1611"
                        y3="1.31842"
                        z3="-0.72186"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.16667"
                        y3="1.04149"
                        z3="1.02518"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.41646"
                        y3="1.13158"
                        z3="1.02845"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.43386"
                        y3="1.38356"
                        z3="-0.71728"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.39157"
                        y3="-1.16988"
                        z3="0.66527"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.39125"
                        y3="-0.88939"
                        z3="-1.07444"/>
                  <atom elementType="H"
                        id="a22"
                        x3="6.25949"
                        y3="-0.50572"
                        z3="-0.99566"/>
                  <atom elementType="H"
                        id="a23"
                        x3="6.27095"
                        y3="-0.6967"
                        z3="0.79128"/>
                  <atom elementType="H"
                        id="a24"
                        x3="6.8663"
                        y3="0.85074"
                        z3="0.04914"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.13291"
                        y3="1.1419"
                        z3="0.13549"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.16938"
                        y3="-0.32045"
                        z3="-0.19236"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-6.0498"
                        y3="-1.80435"
                        z3="-0.47037"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
               </bondArray>
               <formula concise="C 9 H 14 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">172.09389999999996</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/C9H14O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h3H,1,4-7H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,5,6,7,8,9,10,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s13;/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-32539.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=000018084-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">000018084</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 16 16 12 12 12 12 12 12 12 12 12 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="27">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000400 0.000102 0.131892 0.033168</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.988208e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">732.9512943266</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">368</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="4.814679"
                                 y3="0.672121"
                                 z3="0.042876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.780404"
                                 y3="-0.472156"
                                 z3="-0.163746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.834969"
                                 y3="-1.430154"
                                 z3="-0.171664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.818894"
                                 y3="1.624447"
                                 z3="0.264584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.167836"
                                 y3="-0.295107"
                                 z3="-0.077802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.134422"
                                 y3="0.522814"
                                 z3="0.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.417877"
                                 y3="0.594569"
                                 z3="0.059424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.383741"
                                 y3="-0.366588"
                                 z3="-0.097986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.7156"
                                 y3="-0.191208"
                                 z3="-0.038677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.679655"
                                 y3="0.407916"
                                 z3="0.028731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.147502"
                                 y3="0.023815"
                                 z3="-0.034641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.09338"
                                 y3="0.068174"
                                 z3="-0.078816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.161149"
                                 y3="-0.737026"
                                 z3="-0.258522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.197064"
                                 y3="-0.818717"
                                 z3="-1.052869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.197841"
                                 y3="-1.087395"
                                 z3="0.694665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.161097"
                                 y3="1.318418"
                                 z3="-0.721861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.166672"
                                 y3="1.041491"
                                 z3="1.025181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.416455"
                                 y3="1.131577"
                                 z3="1.028453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.433855"
                                 y3="1.383563"
                                 z3="-0.717275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.391573"
                                 y3="-1.169883"
                                 z3="0.665267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.391246"
                                 y3="-0.889385"
                                 z3="-1.074435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.259486"
                                 y3="-0.505717"
                                 z3="-0.995662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.270946"
                                 y3="-0.6967"
                                 z3="0.79128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.866303"
                                 y3="0.850738"
                                 z3="0.049137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.132907"
                                 y3="1.141895"
                                 z3="0.135493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.169377"
                                 y3="-0.320453"
                                 z3="-0.192364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.049796"
                                 y3="-1.804347"
                                 z3="-0.470371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.09389999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h3H,1,4-7H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,5,6,7,8,9,10,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 8.673380 0.000000 2.329253 7.675398 0.000000 7.695942 2.345999 7.334493 0.000000 3.774859 4.952152 2.900128 4.438010 0.000000 4.951355 3.785216 4.429252 2.909815 1.542926 0.000000 2.398113 6.293361 2.482147 5.341021 1.540440 2.553334 0.000000 6.286427 2.399888 5.326494 2.480996 2.552658 1.540473 3.924398 0.000000 1.399987 7.502310 1.251767 6.788828 2.550182 3.916626 1.520248 5.102701 0.000000 7.499003 1.422400 6.771926 1.246981 3.912643 2.547896 5.101040 1.515027 6.423611 0.000000 1.484159 9.941125 2.735070 9.113057 4.990055 6.302250 3.774217 7.541621 2.441393 8.835737 0.000000 9.927195 1.422349 9.053675 2.777264 6.271746 4.981362 7.530948 3.735078 8.812889 2.439889 11.241056 0.000000 11.070020 2.397308 10.020496 4.125635 7.344520 6.164609 8.687573 4.794437 9.894262 3.676167 12.334176 1.349360 0.000000 4.063298 5.068119 2.847617 4.881870 1.107148 2.187193 2.173697 2.788687 2.786643 4.207545 5.123815 6.426900 7.401416 0.000000 4.074585 5.089038 2.796865 4.865513 1.106944 2.187753 2.172791 2.795071 2.771291 4.208848 5.125019 6.443064 7.428732 1.768068 0.000000 5.075517 4.076399 4.881179 2.851423 2.187313 1.107213 2.790246 2.173321 4.215980 2.781283 6.476626 5.128746 6.359258 2.553725 3.105027 0.000000 5.090699 4.094354 4.853308 2.820040 2.187231 1.107039 2.795053 2.173809 4.209914 2.776583 6.482876 5.141849 6.383163 3.104584 2.550155 1.768863 0.000000 2.633238 6.511095 3.164637 5.313689 2.195057 2.799900 1.107879 4.237317 2.139230 5.243421 4.034602 7.665148 8.872614 3.102009 2.553482 3.121263 2.584699 0.000000 2.598519 6.509002 3.190269 5.349154 2.197649 2.814627 1.107262 4.245066 2.140857 5.258935 4.013238 7.667930 8.864618 2.548002 3.102731 2.595774 3.148953 1.763906 0.000000 6.503685 2.623090 5.299522 3.163238 2.804988 2.197053 4.241727 1.108106 5.247529 2.133959 7.665014 3.973641 4.877459 3.126716 2.590894 3.103198 2.553448 4.464269 4.802646 0.000000 6.496167 2.590658 5.331111 3.185985 2.809866 2.198431 4.242308 1.107622 5.257387 2.135407 7.664713 3.951452 4.841581 2.589364 3.142021 2.551856 3.104231 4.796354 4.463771 1.762170 0.000000 2.133854 10.074354 2.722469 9.409718 5.178004 6.559614 4.133013 7.697019 2.736072 9.043912 1.102953 11.404277 12.444640 5.072411 5.368035 6.680294 6.911813 4.641838 4.275784 7.857385 7.660751 0.000000 2.134126 10.099115 2.720147 9.396293 5.192139 6.562687 4.129059 7.713235 2.733888 9.050686 1.102962 11.423222 12.476406 5.400005 5.089044 6.908073 6.672252 4.272698 4.618062 7.678149 7.888422 1.797155 0.000000 2.059394 10.730691 3.800027 9.718440 5.813914 7.008401 4.455808 8.340669 3.319683 9.556245 1.098861 11.985942 13.127458 6.011802 6.025324 7.085020 7.102942 4.564984 4.529667 8.523793 8.513375 1.816536 1.816533 0.000000 9.959103 2.126962 9.334483 2.367314 6.466052 5.037442 7.570977 4.047997 8.950060 2.562922 11.336961 1.095613 2.177814 6.732365 6.735041 5.048278 5.046297 7.601996 7.618497 4.429736 4.426065 11.566363 11.569717 12.003053 0.000000 12.027391 3.392487 11.060176 4.787289 8.338039 7.089381 9.634111 5.786590 10.886829 4.553791 13.322262 2.115109 1.092901 8.425323 8.448986 7.216804 7.237070 9.771743 9.767357 5.902549 5.872694 13.454143 13.481521 14.086530 2.528470 0.000000 11.154960 2.649319 9.896354 4.768177 7.384181 6.377752 8.816857 4.896722 9.907146 4.062150 12.341236 2.138780 1.093825 7.336740 7.375606 6.670209 6.704224 9.085347 9.066205 4.836451 4.785827 12.388737 12.434602 13.196400 3.144535 1.879545 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H14O4</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="4.717616"
                                 y3="0.656282"
                                 z3="-0.056478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.875275"
                                 y3="-0.521941"
                                 z3="-0.017229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.742619"
                                 y3="-1.454716"
                                 z3="0.079495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.917114"
                                 y3="1.61812"
                                 z3="0.058792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.072879"
                                 y3="-0.32432"
                                 z3="0.005767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.230907"
                                 y3="0.500763"
                                 z3="0.005593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.321198"
                                 y3="0.578097"
                                 z3="-0.011544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.478558"
                                 y3="-0.402756"
                                 z3="0.014507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.62053"
                                 y3="-0.210829"
                                 z3="0.010483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.775868"
                                 y3="0.379695"
                                 z3="0.022534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="6.051781"
                                 y3="0.006408"
                                 z3="-0.036682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.189237"
                                 y3="0.022627"
                                 z3="-0.012323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-6.255799"
                                 y3="-0.802997"
                                 z3="-0.051854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.097467"
                                 y3="-0.999166"
                                 z3="-0.87159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.110029"
                                 y3="-0.980698"
                                 z3="0.896337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.264718"
                                 y3="1.160891"
                                 z3="-0.882669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.258487"
                                 y3="1.171127"
                                 z3="0.886153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.32434"
                                 y3="1.265234"
                                 z3="0.857496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.330014"
                                 y3="1.230622"
                                 z3="-0.906062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.479271"
                                 y3="-1.071559"
                                 z3="0.898024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.490714"
                                 y3="-1.07709"
                                 z3="-0.8641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="6.159228"
                                 y3="-0.671852"
                                 z3="-0.899772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="6.182498"
                                 y3="-0.570305"
                                 z3="0.894361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="6.768717"
                                 y3="0.837268"
                                 z3="-0.092998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.230498"
                                 y3="1.11682"
                                 z3="0.025182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.264783"
                                 y3="-0.383038"
                                 z3="-0.047427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.142716"
                                 y3="-1.890345"
                                 z3="-0.088451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 14 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">172.09389999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H14O4/c1-3-13-9(11)7-5-4-6-8(10)12-2/h3H,1,4-7H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,11,12,5,6,7,8,9,10,3,4,1,2/CRV:1.3,3.3,8.3,9.3,10.1,11.1/rA:27OOO1O1CCCCC3C3CC3C3HHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s3s7;s2s4s8;s1;s2;s12;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s11;s12;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8278650 0.1797509 0.1726507</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= 5671 NPrTT= 28756 LenC2= 4738 LenP2D= 15609.</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= 158 RedAO= T EigKep= 2.87D-03 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 149 150 150 150 150 MxSgAt= 27 MxSgA2= 27.</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">-651.081161579226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.921565384518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.159596194708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.283228967586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.361663583068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.243757611925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.039471355661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.389450571269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145692959343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.426784269828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037333698559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427424323810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000640053982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427564618987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140295178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427585554657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020935670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427754851162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000169296505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427752397829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002453334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427755178333</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002780505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427755228928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427755242744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427755244935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427755244976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427755245009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.427755245012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-651.427755245</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.483762209238e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.989561729366e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.568064588707e+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=81001057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95656 IEndB=       95656 NGot=   939524096 MDV=   860532800</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860532800 LenY=   860507395</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=  12561 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523664 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=80913485.</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= 12561 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 6.43D-15 1.19D-09 XBig12= 1.80D+02 8.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 6.43D-15 1.19D-09 XBig12= 1.11D+02 2.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 6.43D-15 1.19D-09 XBig12= 4.08D-01 7.98D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 6.43D-15 1.19D-09 XBig12= 3.24D-04 2.34D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 6.43D-15 1.19D-09 XBig12= 2.16D-08 1.57D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.43D-15 1.19D-09 XBig12= 1.55D-12 1.38D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.43D-15 1.19D-09 XBig12= 3.74D-16 2.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 376 with 84 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 113.39 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">168.370 13.839 103.433 0.534 0.260 68.353</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">217.237 35.844 220.129 1.206 0.114 109.841</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">PT854.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-27T15:43:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.82117 -18.80804 -18.77520 -18.76301 -10.04075 -10.03015 -9.96571 -9.95182 -9.92247 -9.91774 -9.90515 -9.90443 -9.90343 -1.02266 -1.00870 -0.94989 -0.93133 -0.74847 -0.72092 -0.69765 -0.66211 -0.61996 -0.56860 -0.53283 -0.50519 -0.50237 -0.45655 -0.44947 -0.44873 -0.43352 -0.41753 -0.41099 -0.40950 -0.39367 -0.38155 -0.37864 -0.37152 -0.35443 -0.34726 -0.32296 -0.31994 -0.31055 -0.31009 -0.30864 -0.30194 -0.29338 -0.25872 -0.24252 -0.22983 -0.22359</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="108">-0.06604 -0.04684 -0.01911 0.04031 0.06775 0.07258 0.08519 0.09788 0.10972 0.11629 0.11886 0.13255 0.13996 0.14916 0.16243 0.16483 0.17032 0.17431 0.17506 0.18213 0.19591 0.20199 0.20622 0.21221 0.22609 0.22785 0.23372 0.24070 0.25118 0.25595 0.27458 0.28548 0.28659 0.28868 0.29940 0.31412 0.31782 0.32040 0.32698 0.34920 0.36499 0.37989 0.39944 0.40272 0.41065 0.42807 0.44321 0.44657 0.46104 0.46312 0.47843 0.49652 0.50942 0.51594 0.55361 0.57206 0.63888 0.64860 0.67319 0.69537 0.71808 0.74120 0.76748 0.80758 0.81295 0.81742 0.82323 0.84276 0.86120 0.87455 0.88111 0.91153 0.93738 0.97265 0.97979 1.01342 1.02265 1.03136 1.03941 1.07460 1.08719 1.11605 1.12093 1.15216 1.16557 1.17011 1.20175 1.25346 1.26824 1.38739 1.47896 1.63674 1.63899 1.69222 1.71589 22.35860 22.37105 22.42807 22.50109 22.53741 22.60554 22.65097 22.66534 22.66785 41.48371 41.49864 41.52288 41.53548</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.265216 -0.269598 -0.237388 -0.224382 -0.359339 -0.359485 -0.503033 -0.523144 0.231416 0.238949 -0.505566 0.049342 -0.572060 0.213280 0.215812 0.213506 0.215270 0.248675 0.249127 0.253837 0.253674 0.241277 0.241264 0.234030 0.257350 0.226464 0.235936</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.265216 -0.269598 -0.237388 -0.224382 0.069752 0.069291 -0.005230 -0.015632 0.231416 0.238949 0.211005 0.306693 -0.109659</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">3.59724861e-01 8.67171817e-03 -4.79193833e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.68370427e+02 1.38391965e+01 1.03432742e+02 5.34076560e-01 2.60019686e-01 6.83525662e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.5625 -1.5551 -0.0005 0.0002 0.0005 5.8268 8.4424 28.7169 43.7691</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">-3.2645 28.6634 40.6508 45.3220 84.3035 97.3370 107.3676 118.0917 120.5882 154.2952 176.3786 180.7365 221.3478 285.2477 334.2176 392.8034 440.6687 478.3022 533.0769 549.6582 659.2461 687.6033 695.7672 724.5516 784.6401 818.3169 836.9924 900.0306 907.3061 935.5829 954.5060 969.8426 1045.8715 1054.7079 1085.0701 1091.4709 1099.5803 1112.9864 1113.5419 1133.6820 1138.3437 1148.5490 1232.3518 1244.5795 1279.7488 1286.9678 1289.7622 1309.7189 1359.6799 1374.5243 1394.0241 1422.5201 1437.7531 1442.4368 1453.2689 1464.1086 1467.2400 1482.8776 1648.1829 1655.1741 1663.5020 2986.0311 2987.9189 2992.3188 2999.7910 3004.2833 3024.1309 3033.3363 3049.0262 3069.3979 3105.8170 3121.6160 3149.0912 3159.9117 3239.2610</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">6.7957 3.8160 2.2197 4.4797 2.4777 1.1164 2.4672 2.3955 3.6282 2.6429 3.0165 6.4882 4.3840 4.2702 5.5288 3.8635 3.9785 3.6439 2.6341 2.6877 4.9756 4.9393 1.5157 1.1265 1.4147 3.7175 5.2944 1.5080 1.3920 5.6233 5.0945 1.1041 3.6008 3.4424 1.8340 2.3961 3.4385 1.2665 2.7436 1.4237 2.6618 1.4392 1.2962 1.4029 1.1679 1.1400 1.0498 1.5815 1.6654 1.7293 1.1699 1.1908 1.0826 1.0849 1.0503 1.0510 1.0756 1.0953 9.0458 4.7727 10.1937 1.0613 1.0612 1.0605 1.0589 1.0299 1.0980 1.0989 1.1014 1.1033 1.1046 1.0585 1.1047 1.1000 1.1157</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0000 0.0018 0.0022 0.0054 0.0104 0.0062 0.0168 0.0197 0.0311 0.0371 0.0553 0.1249 0.1266 0.2047 0.3639 0.3512 0.4552 0.4912 0.4410 0.4784 1.2741 1.3759 0.4323 0.3484 0.5131 1.4667 2.1853 0.7197 0.6752 2.9001 2.7347 0.6119 2.3206 2.2562 1.2722 1.6818 2.4495 0.9243 2.0044 1.0781 2.0322 1.1186 1.1599 1.2803 1.1270 1.1125 1.0289 1.5984 1.8140 1.9249 1.3395 1.4197 1.3185 1.3299 1.3069 1.3273 1.3642 1.4190 14.4780 7.7038 16.6199 5.5754 5.5818 5.5946 5.6141 5.4766 5.9162 5.9571 6.0327 6.1243 6.2778 6.0770 6.4547 6.4714 6.8973</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">2.4148 0.1925 0.0275 1.0477 0.1287 0.1866 0.6009 0.3885 0.2796 13.2874 8.5705 2.4911 12.7114 1.0533 31.7839 3.3266 4.4965 0.4607 1.3660 2.2208 5.2140 4.8500 4.9506 15.5853 0.0183 3.8303 14.8687 3.2402 87.2878 35.7945 4.8150 45.3715 55.7007 47.8857 7.5216 2.8960 615.8120 0.5257 188.8571 27.4704 83.4457 5.0318 0.3027 148.1458 9.1089 0.8129 0.0461 0.1743 72.3643 0.0510 3.2108 23.4786 39.2985 6.5994 14.2704 11.7443 0.4287 22.4375 173.1468 66.7616 193.7490 1.2792 7.6212 0.2285 54.0724 33.2271 0.0148 0.2153 0.0865 72.0221 28.8085 0.8028 16.8215 14.3178 9.0386</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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</module>
