<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249260</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.56366"
                        y3="-2.62914"
                        z3="0.37914"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.31275"
                        y3="1.34114"
                        z3="0.3504"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.49949"
                        y3="0.77863"
                        z3="-0.32071"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.95286"
                        y3="-1.51904"
                        z3="-1.49867"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.03879"
                        y3="2.62882"
                        z3="-1.00692"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.43154"
                        y3="-0.7985"
                        z3="0.90308"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.4991"
                        y3="-0.58942"
                        z3="0.73416"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.05787"
                        y3="0.69739"
                        z3="0.11835"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.21338"
                        y3="1.05733"
                        z3="-0.1067"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.99842"
                        y3="-1.56842"
                        z3="-0.29485"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.13569"
                        y3="1.67098"
                        z3="-0.27962"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.3793"
                        y3="0.21299"
                        z3="0.2381"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.07739"
                        y3="-3.71737"
                        z3="-0.43589"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.46338"
                        y3="2.17988"
                        z3="0.04822"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.75634"
                        y3="0.0775"
                        z3="-0.10864"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.29609"
                        y3="-0.41002"
                        z3="1.50019"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.33955"
                        y3="-1.07448"
                        z3="1.3107"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.46462"
                        y3="2.01891"
                        z3="-0.58571"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.24174"
                        y3="-4.21925"
                        z3="-0.9336"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.79134"
                        y3="-3.32989"
                        z3="-1.1698"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.55923"
                        y3="-4.36223"
                        z3="0.30671"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.21691"
                        y3="1.80638"
                        z3="0.74989"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.75689"
                        y3="2.01965"
                        z3="-0.99443"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.21796"
                        y3="3.23194"
                        z3="0.22677"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.7228"
                        y3="-0.88685"
                        z3="-0.62554"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.93066"
                        y3="-0.06032"
                        z3="0.96329"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.48438"
                        y3="0.76016"
                        z3="-0.56081"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
               </bondArray>
               <formula concise="C9H12O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.09269999999992</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/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,9,7,8,12,10,11,6,4,5,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1/rA:27OOOO1O1O1CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s4s7;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-4366.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=000249260.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000249260</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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 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</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 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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 3 4 5 6 7 7 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 13 11 14 12 15 10 11 12 8 10 16 17 9 11 12 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.378 1.4534 1.3752 1.4556 1.3737 1.4547 1.2057 1.2066 1.2116 1.4932 1.5055 1.1199 1.1274 1.3403 1.506 1.4803 1.1033 1.0945 1.0948 1.0952 1.0953 1.095 1.095 1.0947 1.0947 1.0957</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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">10 11 12 8 8 8 10 10 16 7 7 9 8 8 12 1 1 4 2 2 5 3 3 6 1 1 1 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">13 14 15 10 16 17 16 17 17 9 11 11 12 18 18 4 7 7 5 8 8 6 9 9 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">116.5551 116.3135 116.5375 112.1174 110.7516 111.2143 109.6123 108.4492 104.3905 125.5175 117.0402 117.4422 123.6965 121.532 114.7658 122.3689 107.5955 130.0354 122.3634 109.6612 127.9543 122.1304 108.2203 129.6414 109.176 109.9642 102.4825 110.8161 111.9782 112.0881 102.3772 108.9813 110.0364 112.0676 112.1712 110.8524 109.2252 109.9376 102.3355 110.8757 111.9852 112.1308</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 10 10 16 16 17 17 8 8 16 16 17 17 7 7 11 11 7 7 9 9 8 8 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="39">10 10 13 13 13 11 11 14 14 14 12 12 15 15 15 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="39">4 7 19 20 21 5 8 22 23 24 6 9 25 26 27 9 11 9 11 9 11 1 4 1 4 1 4 12 18 12 18 2 5 2 5 3 6 3 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="39">1.619 -178.2139 67.0477 -54.7305 -174.0827 2.5869 -178.9639 -173.0482 68.12 -53.6237 1.8283 -179.1046 66.0618 -55.8049 -175.115 -101.9179 78.1985 135.3005 -44.5831 19.6956 -160.1881 -171.0968 9.0876 -47.6728 132.5115 65.7181 -114.0975 -0.3245 178.7594 179.5587 -1.3574 17.1457 -164.5156 -162.7476 15.5911 170.2663 -10.7595 -8.8737 170.1004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">117</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= 6555 NPrTT= 33762 LenC2= 5883 LenP2D= 19394.</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= 174 RedAO= T EigKep= 1.33D-03 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 13 out of a maximum of 117</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">0.00139 0.00297 0.00688 0.00886 0.00960 0.00973 0.01053 0.01576 0.01985 0.01993 0.02049 0.02121 0.02892 0.04226 0.05227 0.05753 0.05961 0.06273 0.09929 0.10151 0.10159 0.10190 0.10619 0.10640 0.10643 0.13548 0.15058 0.15974 0.16000 0.16001 0.16005 0.16008 0.16025 0.16028 0.16117 0.16448 0.22035 0.23171 0.24213 0.24816 0.24981 0.24997 0.25001 0.25006 0.25036 0.25684 0.26434 0.29199 0.30617 0.30991 0.31709 0.32024 0.32718 0.33317 0.33512 0.34164 0.34210 0.34215 0.34249 0.34258 0.34270 0.34278 0.34295 0.34949 0.37460 0.37683 0.38906 0.43537 0.48743 0.49900 0.51071 0.62438 0.86715 0.99658 1.00824</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.49372829D-08.</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">0.00143610 0.00000124 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000100 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="107">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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="107">2.63785 2.80281 2.63557 2.80013 2.64454 2.80001 2.36250 2.36961 2.37997 2.85832 2.88174 2.08637 2.08727 2.58380 2.84536 2.79889 2.07012 2.08422 2.08425 2.07651 2.07604 2.08386 2.08413 2.08443 2.08460 2.07585 2.01536 2.01628 2.01647 1.95636 1.93490 1.91877 1.88009 1.88813 1.88333 2.19358 2.06914 2.02047 2.19471 2.06904 2.01940 2.15206 1.91305 2.21766 2.14794 1.93500 2.20011 2.13613 1.90258 2.24446 1.92453 1.92362 1.82812 1.90482 1.94073 1.94127 1.82952 1.91682 1.92347 1.94187 1.94409 1.90704 1.92301 1.92339 1.82850 1.90400 1.94176 1.94243 0.01532 -3.09730 1.03933 -1.06479 3.12878 0.04655 -3.11188 -3.10513 1.09040 -1.01143 0.01070 -3.13441 1.05187 -1.05011 -3.14121 -2.00911 1.13224 2.17247 -0.96936 0.09159 -3.05024 -2.88987 0.28208 -0.75673 2.41521 1.27490 -1.83634 0.00127 3.13319 -3.14009 -0.00817 0.12625 -3.03281 -3.01557 0.10856 3.10048 -0.04491 -0.03168 3.10611</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="107">-0.00004 0.00002 -0.00004 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="107">-0.00004 0.00002 0.00000 0.00003 -0.00001 0.00004 -0.00004 0.00002 0.00003 0.00001 0.00001 0.00000 0.00002 0.00003 -0.00013 -0.00018 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00007 0.00008 0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00005 0.00009 -0.00011 0.00002 0.00009 -0.00002 -0.00013 0.00015 -0.00003 -0.00001 0.00004 -0.00014 0.00009 0.00005 -0.00007 0.00010 -0.00003 -0.00002 -0.00002 -0.00003 0.00000 0.00002 0.00005 -0.00003 -0.00004 0.00000 0.00000 0.00006 0.00001 -0.00004 -0.00002 -0.00005 -0.00001 0.00004 0.00007 -0.00004 -0.00005 0.00015 0.00019 0.00015 0.00000 0.00010 0.00021 0.00025 0.00026 -0.00001 0.00001 0.00027 0.00031 0.00026 0.00123 0.00111 0.00126 0.00113 0.00115 0.00103 -0.00012 -0.00013 -0.00014 -0.00015 -0.00007 -0.00008 -0.00004 -0.00003 0.00008 0.00009 -0.00104 -0.00094 -0.00116 -0.00105 -0.00039 -0.00036 -0.00039 -0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="107">-0.00007 0.00005 -0.00008 0.00001 -0.00006 0.00004 -0.00003 0.00003 0.00002 0.00003 0.00003 -0.00002 0.00004 -0.00001 -0.00004 -0.00002 0.00002 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 0.00008 -0.00010 0.00006 -0.00011 0.00006 0.00002 -0.00002 0.00000 0.00004 -0.00005 0.00001 0.00006 0.00000 -0.00006 0.00010 -0.00004 -0.00006 0.00006 -0.00002 -0.00004 0.00003 -0.00004 -0.00003 0.00001 0.00004 -0.00002 -0.00005 0.00003 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00004 0.00000 0.00018 0.00020 -0.00123 -0.00124 -0.00118 -0.00024 -0.00015 -0.00054 -0.00056 -0.00057 -0.00008 -0.00011 -0.00062 -0.00062 -0.00059 0.00039 0.00023 0.00025 0.00009 0.00019 0.00003 0.00155 0.00156 0.00169 0.00171 0.00174 0.00175 -0.00022 -0.00007 -0.00007 0.00009 -0.00063 -0.00053 -0.00078 -0.00068 0.00030 0.00028 0.00015 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="107">-0.00011 0.00008 -0.00008 0.00004 -0.00007 0.00008 -0.00008 0.00005 0.00006 0.00004 0.00003 -0.00002 0.00005 0.00002 -0.00016 -0.00020 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 0.00009 0.00008 0.00002 -0.00001 0.00008 -0.00011 0.00006 -0.00016 0.00015 -0.00009 0.00000 0.00009 0.00003 -0.00018 0.00015 0.00002 -0.00001 -0.00002 -0.00004 0.00004 0.00000 -0.00001 0.00008 -0.00007 0.00000 -0.00005 -0.00005 0.00001 0.00007 0.00003 -0.00008 -0.00001 -0.00002 0.00002 0.00006 0.00001 -0.00005 -0.00003 -0.00009 0.00000 0.00008 0.00007 0.00014 0.00015 -0.00107 -0.00105 -0.00102 -0.00024 -0.00005 -0.00033 -0.00031 -0.00031 -0.00010 -0.00010 -0.00035 -0.00031 -0.00033 0.00162 0.00134 0.00151 0.00122 0.00134 0.00105 0.00142 0.00142 0.00155 0.00155 0.00167 0.00168 -0.00026 -0.00010 0.00002 0.00018 -0.00167 -0.00147 -0.00193 -0.00173 -0.00008 -0.00009 -0.00024 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="107">2.63775 2.80289 2.63548 2.80017 2.64447 2.80010 2.36242 2.36967 2.38002 2.85837 2.88177 2.08635 2.08732 2.58382 2.84519 2.79869 2.07016 2.08419 2.08423 2.07649 2.07603 2.08384 2.08410 2.08441 2.08457 2.07584 2.01545 2.01635 2.01649 1.95635 1.93497 1.91866 1.88015 1.88797 1.88348 2.19349 2.06914 2.02056 2.19474 2.06886 2.01955 2.15209 1.91304 2.21764 2.14790 1.93504 2.20011 2.13613 1.90266 2.24439 1.92453 1.92357 1.82806 1.90483 1.94079 1.94129 1.82945 1.91682 1.92345 1.94189 1.94416 1.90705 1.92297 1.92336 1.82841 1.90400 1.94184 1.94250 0.01546 -3.09715 1.03826 -1.06584 3.12775 0.04631 -3.11193 -3.10545 1.09009 -1.01174 0.01060 -3.13451 1.05152 -1.05042 -3.14154 -2.00749 1.13357 2.17398 -0.96814 0.09293 -3.04919 -2.88845 0.28350 -0.75519 2.41676 1.27657 -1.83466 0.00101 3.13308 -3.14007 -0.00799 0.12457 -3.03428 -3.01750 0.10683 3.10040 -0.04500 -0.03192 3.10587</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">0.000046 0.000010 0.006380 0.001436</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.817083e-08</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 3 4 5 6 7 7 7 7 8 8 9 9 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">10 13 11 14 12 15 10 11 12 8 10 16 17 9 11 12 18 19 20 21 22 23 24 25 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3959 1.4832 1.3947 1.4818 1.3994 1.4817 1.2502 1.2539 1.2594 1.5126 1.525 1.1041 1.1045 1.3673 1.5057 1.4811 1.0955 1.1029 1.1029 1.0988 1.0986 1.1027 1.1029 1.103 1.1031 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">10 11 12 8 8 8 10 10 16 7 7 9 8 8 12 1 1 4 2 2 5 3 3 6 1 1 1 19 19 20 2 2 2 22 22 23 3 3 3 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">1 2 3 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">13 14 15 10 16 17 16 17 17 9 11 11 12 18 18 4 7 7 5 8 8 6 9 9 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">115.4715 115.5242 115.5352 112.0909 110.8613 109.9376 107.7215 108.1819 107.9066 125.6827 118.5531 115.7642 125.7475 118.5472 115.7031 123.3042 109.6096 127.0624 123.0679 110.8671 126.0571 122.3915 109.01 128.5982 110.2673 110.2154 104.7433 109.1382 111.1954 111.2263 104.8239 109.826 110.2065 111.2609 111.3884 109.2651 110.1806 110.2022 104.7652 109.0913 111.2546 111.2931</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">13 13 10 10 10 14 14 11 11 11 15 15 12 12 12 10 10 16 16 17 17 8 8 16 16 17 17 7 7 11 11 7 7 9 9 8 8 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">10 10 13 13 13 11 11 14 14 14 12 12 15 15 15 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">4 7 19 20 21 5 8 22 23 24 6 9 25 26 27 9 11 9 11 9 11 1 4 1 4 1 4 12 18 12 18 2 5 2 5 3 6 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">0.8775 -177.462 59.5493 -61.0081 179.2656 2.6674 -178.2978 -177.9106 62.4755 -57.9506 0.613 -179.5884 60.2679 -60.1668 -179.9778 -115.1136 64.8724 124.4736 -55.5404 5.2479 -174.7661 -165.5772 16.1619 -43.3577 138.3815 73.0464 -105.2144 0.0727 179.5185 -179.9136 -0.4679 7.2333 -173.7672 -172.7793 6.2202 177.6443 -2.5733 -1.8154</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.563656"
                                 y3="-2.62914"
                                 z3="0.379137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.31275"
                                 y3="1.341141"
                                 z3="0.350401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.499492"
                                 y3="0.778627"
                                 z3="-0.320711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.952864"
                                 y3="-1.519039"
                                 z3="-1.498666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.038789"
                                 y3="2.628825"
                                 z3="-1.006919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.431538"
                                 y3="-0.798499"
                                 z3="0.903082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.499098"
                                 y3="-0.589421"
                                 z3="0.734162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.057869"
                                 y3="0.697391"
                                 z3="0.118354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.213379"
                                 y3="1.05733"
                                 z3="-0.106699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.998418"
                                 y3="-1.56842"
                                 z3="-0.294846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.135685"
                                 y3="1.670977"
                                 z3="-0.279615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.379298"
                                 y3="0.212994"
                                 z3="0.238099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.077385"
                                 y3="-3.717368"
                                 z3="-0.43589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.463377"
                                 y3="2.179882"
                                 z3="0.048218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.756341"
                                 y3="0.077501"
                                 z3="-0.108643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.296092"
                                 y3="-0.410017"
                                 z3="1.500185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.339552"
                                 y3="-1.07448"
                                 z3="1.310695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.464621"
                                 y3="2.018914"
                                 z3="-0.585713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.241743"
                                 y3="-4.219246"
                                 z3="-0.933603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.791342"
                                 y3="-3.329887"
                                 z3="-1.169801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.559229"
                                 y3="-4.362225"
                                 z3="0.306709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.216909"
                                 y3="1.806381"
                                 z3="0.749887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.75689"
                                 y3="2.019651"
                                 z3="-0.994431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.217964"
                                 y3="3.231937"
                                 z3="0.226774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.7228"
                                 y3="-0.886848"
                                 z3="-0.625543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.930658"
                                 y3="-0.060319"
                                 z3="0.963285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.48438"
                                 y3="0.760159"
                                 z3="-0.560809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.09269999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,9,7,8,12,10,11,6,4,5,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1/rA:27OOOO1O1O1CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s4s7;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6515300 0.3999069 0.2714849</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.76210 -10.03691 -10.03499 -10.02825 -9.95422 -9.95259 -9.94930 -9.94550 -9.93222 -9.91543 -1.03953 -1.03877 -1.02936 -0.95709 -0.95657 -0.94766 -0.77726 -0.70923 -0.68808 -0.66957 -0.63756 -0.58978 -0.52765 -0.51355 -0.49895 -0.46701 -0.46008 -0.45384 -0.44045 -0.43724 -0.43552 -0.41969 -0.41511 -0.40191 -0.39598 -0.38602 -0.38182 -0.37496 -0.37287 -0.36810 -0.35504 -0.32855 -0.31329 -0.31088 -0.30354 -0.26937 -0.26844 -0.26302 -0.25751 -0.24430 -0.23543 -0.23193</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.11251 -0.03379 -0.01932 0.03501 0.04385 0.05295 0.05973 0.08818 0.09602 0.10029 0.11902 0.13401 0.14520 0.15545 0.16474 0.16932 0.17026 0.17339 0.17489 0.17982 0.18560 0.19571 0.19807 0.20831 0.21591 0.22370 0.22652 0.23000 0.24295 0.24493 0.24696 0.26877 0.27258 0.28062 0.29174 0.29929 0.30826 0.31150 0.32063 0.33189 0.34069 0.36085 0.36520 0.39273 0.40926 0.42711 0.44317 0.44846 0.45579 0.45730 0.49379 0.50310 0.52548 0.54052 0.55612 0.56292 0.60173 0.62209 0.64962 0.67315 0.68591 0.69856 0.71978 0.74528 0.75328 0.77385 0.77697 0.79567 0.80716 0.81650 0.83255 0.83615 0.84755 0.86369 0.87222 0.87666 0.92290 0.93830 0.97113 0.98629 0.98989 1.04339 1.04880 1.05059 1.05933 1.07043 1.07661 1.08433 1.10245 1.10650 1.13000 1.15610 1.17635 1.25825 1.36148 1.48463 1.61947 1.63998 1.66113 1.71827 1.74111 1.76851 22.29897 22.44063 22.47808 22.50474 22.50933 22.50997 22.55103 22.66145 22.73506 41.49422 41.50081 41.50900 41.54045 41.54224 41.56603</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="174">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="174">-18.81303 -18.81156 -18.79919 -18.76965 -18.76827 -18.76210 -10.03691 -10.03499 -10.02825 -9.95422 -9.95259 -9.94930 -9.94550 -9.93222 -9.91543 -1.03953 -1.03877 -1.02936 -0.95709 -0.95657 -0.94766 -0.77726 -0.70923 -0.68808 -0.66957 -0.63756 -0.58978 -0.52765 -0.51355 -0.49895 -0.46701 -0.46008 -0.45384 -0.44045 -0.43724 -0.43552 -0.41969 -0.41511 -0.40191 -0.39598 -0.38602 -0.38182 -0.37496 -0.37287 -0.36810 -0.35504 -0.32855 -0.31329 -0.31088 -0.30354 -0.26937 -0.26844 -0.26302 -0.25751 -0.24430 -0.23543 -0.23193 -0.11251 -0.03379 -0.01932 0.03501 0.04385 0.05295 0.05973 0.08818 0.09602 0.10029 0.11902 0.13401 0.14520 0.15545 0.16474 0.16932 0.17026 0.17339 0.17489 0.17982 0.18560 0.19571 0.19807 0.20831 0.21591 0.22370 0.22652 0.23000 0.24295 0.24493 0.24696 0.26877 0.27258 0.28062 0.29174 0.29929 0.30826 0.31150 0.32063 0.33189 0.34069 0.36085 0.36520 0.39273 0.40926 0.42711 0.44317 0.44846 0.45579 0.45730 0.49379 0.50310 0.52548 0.54052 0.55612 0.56292 0.60173 0.62209 0.64962 0.67315 0.68591 0.69856 0.71978 0.74528 0.75328 0.77385 0.77697 0.79567 0.80716 0.81650 0.83255 0.83615 0.84755 0.86369 0.87222 0.87666 0.92290 0.93830 0.97113 0.98629 0.98989 1.04339 1.04880 1.05059 1.05933 1.07043 1.07661 1.08433 1.10245 1.10650 1.13000 1.15610 1.17635 1.25825 1.36148 1.48463 1.61947 1.63998 1.66113 1.71827 1.74111 1.76851 22.29897 22.44063 22.47808 22.50474 22.50933 22.50997 22.55103 22.66145 22.73506 41.49422 41.50081 41.50900 41.54045 41.54224 41.56603</array>
                     <matrix cols="174"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="174">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="174">1.13235 0.85932 0.94999 0.87718 1.20566 1.03645 1.19867 0.40433 0.19779 0.39223 1.13234 0.85932 0.94813 0.88252 1.00016 1.21409 1.22783 0.15876 0.41336 0.43843 1.13236 0.85930 0.95109 0.88134 0.98764 1.21590 1.23375 0.14307 0.41265 0.44041 1.13245 0.85922 0.97424 0.83115 1.07948 1.25098 1.08323 0.37656 0.42218 0.19088 1.13245 0.85921 0.97469 0.83281 1.29070 1.07095 1.04981 0.43074 0.25208 0.30362 1.13244 0.85923 0.97251 0.83593 1.30489 1.06489 1.04540 0.44085 0.24426 0.32326 1.17413 0.81411 0.71379 0.76604 0.96063 0.86497 0.90415 0.20705 0.10136 0.17456 1.17441 0.81387 0.76247 0.38318 0.92961 0.87486 0.77602 -0.06080 -0.12619 0.07835 1.17436 0.81392 0.75308 0.61060 0.91945 0.91311 0.79012 0.06441 0.18991 0.21361 1.17458 0.81398 0.80749 0.20466 0.75530 0.82809 0.88764 0.15258 0.06309 0.06359 1.17452 0.81384 0.80430 0.23246 0.84577 0.85675 0.78866 0.10878 0.11175 0.12957 1.17452 0.81393 0.80559 0.20987 0.86705 0.84476 0.78185 0.06092 0.08560 0.12901 1.17433 0.81433 0.75384 0.66030 0.94098 0.79997 0.90858 0.18459 0.11708 0.14883 1.17434 0.81429 0.75431 0.66796 0.77208 0.89814 0.97705 0.10597 0.14601 0.19330 1.17433 0.81430 0.75416 0.66523 0.73861 0.92768 0.98278 0.09413 0.16253 0.19210 0.49342 0.22317 0.48731 0.19803 0.50112 0.21209 0.51435 0.24737 0.51324 0.24758 0.51516 0.25226 0.51472 0.25229 0.51309 0.24053 0.51200 0.24391 0.51334 0.24459 0.51249 0.24532 0.51428 0.24905</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6431 -0.7414 1.5410</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8270</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-60.9560 -83.2527 -94.0257</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4687 -2.2993 6.2203</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.4555 -3.8412 -14.6143 0.4687 -2.2993 6.2203</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">35.5737 -42.0383 31.1604 -34.0158 16.4551 -1.8073 1.7836 5.8628 10.5033 -0.9042</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2326.8481 -1626.5411 -311.9661 -105.8275 -60.2508 29.5106 75.0544 -55.0735 -1.0874 -701.8979 -545.1087 -373.0674 28.1505 -27.3824 -15.5163</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.750225"
                                 y3="-2.644487"
                                 z3="0.487089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.301293"
                                 y3="1.114214"
                                 z3="0.230507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.647587"
                                 y3="0.987238"
                                 z3="-0.261781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.23007"
                                 y3="-1.451561"
                                 z3="-1.445336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.909535"
                                 y3="2.654698"
                                 z3="-0.825854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.65808"
                                 y3="-0.878803"
                                 z3="0.723932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.356434"
                                 y3="-0.725754"
                                 z3="0.767444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.031397"
                                 y3="0.602856"
                                 z3="0.157349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.308062"
                                 y3="1.022196"
                                 z3="-0.095144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.143084"
                                 y3="-1.596313"
                                 z3="-0.206613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0609"
                                 y3="1.569756"
                                 z3="-0.215633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.542474"
                                 y3="0.251778"
                                 z3="0.181187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.504867"
                                 y3="-3.609895"
                                 z3="-0.348578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.458953"
                                 y3="1.97139"
                                 z3="-0.116909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.966091"
                                 y3="0.341123"
                                 z3="-0.062959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.980687"
                                 y3="-0.578472"
                                 z3="1.666091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.549705"
                                 y3="-1.279897"
                                 z3="1.070487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.455033"
                                 y3="2.008125"
                                 z3="-0.549428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.836167"
                                 y3="-4.076949"
                                 z3="-1.090962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.327302"
                                 y3="-3.096974"
                                 z3="-0.874872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.890272"
                                 y3="-4.353749"
                                 z3="0.362474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.323965"
                                 y3="1.476347"
                                 z3="0.345258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.568097"
                                 y3="2.026328"
                                 z3="-1.212848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.314722"
                                 y3="2.987921"
                                 z3="0.285822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.00635"
                                 y3="-0.617051"
                                 z3="-0.607905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.140478"
                                 y3="0.15356"
                                 z3="1.010021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.693314"
                                 y3="1.059177"
                                 z3="-0.465743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.09269999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,9,7,8,12,10,11,6,4,5,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1/rA:27OOOO1O1O1CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s4s7;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.807538 0.000000 6.548788 5.970565 0.000000 2.329786 3.246409 5.580331 0.000000 5.523762 2.329373 4.885281 4.165076 0.000000 4.754670 5.367584 2.330851 4.489041 5.255030 0.000000 2.388052 2.730615 4.475023 2.487254 3.777827 3.018710 0.000000 3.718622 2.389201 3.660635 2.894914 2.462133 3.068516 1.512559 0.000000 4.810061 3.625184 2.345713 3.792705 2.848989 2.471282 2.563189 1.367287 0.000000 1.395891 2.979846 5.443189 1.250182 4.302221 3.978640 1.524952 2.519567 3.588472 0.000000 4.327683 1.394681 4.744608 3.266365 1.253945 4.550718 2.594625 1.505697 2.434403 3.167149 0.000000 5.187407 4.920194 1.399428 4.447362 4.324873 1.259424 3.114953 2.535612 1.481106 4.141155 3.857309 0.000000 1.483184 4.763821 7.680747 2.736128 6.482130 5.938448 3.765573 4.943265 6.004909 2.434978 5.378801 6.377211 0.000000 4.958920 1.481765 7.175825 4.295257 2.732955 6.800640 4.205032 3.759075 4.860646 4.254387 2.433458 6.250044 5.666983 0.000000 7.370572 7.314278 1.481704 6.596749 6.360631 2.726597 5.491545 4.946538 3.721031 6.410640 6.152842 2.437521 8.456201 8.581495 0.000000 2.500131 2.582651 5.252529 3.241212 4.082675 3.770741 1.104061 2.167061 3.301888 2.137614 2.856957 3.912405 3.946080 3.977774 6.260945 0.000000 2.737178 3.816480 4.063461 3.086492 4.605055 2.173987 1.104535 2.155742 2.689505 2.143977 3.516913 2.666085 4.095491 5.296236 4.839098 1.785733 0.000000 5.744115 3.939208 2.435620 4.470107 2.466911 3.376851 3.534071 2.121569 1.095458 4.456423 2.575559 2.191137 6.876286 4.933121 3.917024 4.187092 3.775557 0.000000 2.132974 5.376876 7.510333 2.717646 6.800294 5.806912 4.107772 5.191016 6.072818 2.723232 5.766500 6.287188 1.102921 6.337557 8.175993 4.535696 4.264710 6.939264 0.000000 2.132336 4.473105 8.105909 2.726022 6.239370 6.580369 4.140766 5.102459 6.249972 2.733014 5.229680 6.839859 1.102938 5.126418 9.014438 4.278546 4.702912 7.002763 1.797368 0.000000 2.058351 5.501175 8.465190 3.800940 7.379280 6.556684 4.443724 5.757270 6.836389 3.313605 6.226453 7.124498 1.098840 6.368720 9.162164 4.427036 4.667257 7.758007 1.816654 1.817004 0.000000 4.860610 2.058036 8.009580 4.620720 3.797150 7.378284 4.557279 4.446063 5.667446 4.456883 3.312238 6.976710 5.446134 1.098596 9.368059 4.140579 5.645839 5.871974 6.252277 4.837078 6.003814 0.000000 5.292538 2.126034 7.351893 4.197157 2.759087 7.138360 4.670149 4.106101 5.102398 4.474006 2.736591 6.513942 5.800382 1.102730 8.774652 4.665615 5.753350 5.066783 6.345426 5.140082 6.606548 1.817006 0.000000 5.849118 2.130934 7.264733 5.201123 2.670540 7.128664 4.772297 4.111150 5.037791 5.096441 2.709680 6.465615 6.677538 1.102874 8.700520 4.480181 5.810660 4.940466 7.348065 6.194621 7.354329 1.818506 1.798575 0.000000 7.138685 7.556577 2.130676 6.347490 6.763840 2.712319 5.537405 5.179183 4.077669 6.239833 6.461232 2.729141 8.089669 8.865802 1.103034 6.404464 4.808123 4.416652 7.682726 8.698911 8.789834 9.609662 8.993027 9.112343 0.000000 7.455489 7.543901 2.131014 7.013492 6.799175 2.703687 5.572080 5.199194 4.082074 6.635164 6.478034 2.728779 8.629061 8.861416 1.103121 6.199593 4.809745 4.410645 8.425254 9.264022 9.231906 9.579528 9.180832 8.946981 1.797085 0.000000 8.368471 8.025057 2.057128 7.429446 6.802425 3.792591 6.426989 5.714348 4.401039 7.338604 6.778101 3.316354 9.435261 9.204228 1.098494 7.195061 5.855594 4.344023 9.135851 9.940448 10.181535 10.058710 9.341696 9.242814 1.817105 1.817595 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7105126 0.3620066 0.2576929</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= 170 170 170 170 170 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="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= 6555 NPrTT= 33762 LenC2= 5852 LenP2D= 19231.</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= 174 RedAO= T EigKep= 1.28D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 170 170 170 170 170 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">-800.179838181800</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.025530786606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.154307395194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.394639377633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369108591027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.409677225317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015037847684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.506046879284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.096369653967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.511950389336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005903510052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512453421336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000503032000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512593743194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140321858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512600029893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006286699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512587430073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000012599820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512586813952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000616121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512587691391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000877439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512587706278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512587731326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512587733384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512587733513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512587733527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.512587733527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-800.512587734</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">7.979506055527e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.911741645721e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.296146028368e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 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">-2.53018773e-01 -2.91696122e-01 6.06290616e-01</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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001476142 -0.001447055 0.018829467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004209896 -0.014448672 0.010273216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990228 0.017160284 -0.010821032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006538070 0.009345041 -0.068940997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011953737 0.055513766 -0.043751235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000208451 -0.059479914 0.038402200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008112475 -0.003144902 0.027572930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020362383 0.004036883 0.002933156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021237933 0.010601543 -0.007120714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006003637 -0.003651625 0.057703391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004890025 -0.046278077 0.032955901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008741810 0.048314759 -0.028524220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002949200 -0.004301202 0.004084327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005014779 -0.002346295 0.004551153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005232240 0.004783565 -0.003287953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004166043 -0.002181279 -0.010690810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008171779 0.004769120 -0.010925619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003969426 -0.004651277 0.001602421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001483888 -0.005048879 -0.004888510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003533783 -0.001334396 -0.005179165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002653567 -0.005857147 -0.002790910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006179373 0.003267487 -0.000868348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003855251 0.002281757 -0.004616475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001522795 0.005635261 -0.000635124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003248629 -0.005880593 -0.000758489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003326020 -0.002800407 0.004438693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006256082 -0.002857747 0.000452747</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.068940997</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018864761</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">-800.530393358462</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530403925726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010567264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530403751696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000174030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530403989585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000237889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530404020367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530404024483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530404024718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530404024746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530404024750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-800.530404025</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">7.969864923343e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.882797222707e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.282347689963e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</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=  15225 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="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.969864923343D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1897.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 20:46:18 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.253981 -0.274932 -0.257502 -0.200371 -0.197066 -0.223664 -0.680776 0.394210 -0.442570 0.249018 0.133603 0.226896 -0.502837 -0.503448 -0.505861 0.283411 0.314657 0.286792 0.238277 0.239180 0.232581 0.232985 0.246377 0.244086 0.242073 0.242192 0.236671</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     </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="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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="174">1.13242 0.85927 0.95361 0.89132 1.16755 1.06062 1.18399 0.36952 0.24897 0.39574 1.13240 0.85928 0.95090 0.89825 0.98024 1.20173 1.23324 0.15924 0.40963 0.45324 1.13243 0.85924 0.95462 0.89691 0.97310 1.19823 1.23528 0.15638 0.40476 0.45435 1.13254 0.85914 0.97673 0.85572 1.11183 1.21254 1.05232 0.39839 0.42622 0.21097 1.13254 0.85914 0.97716 0.85853 1.29784 1.04945 1.02555 0.44826 0.25164 0.33844 1.13254 0.85916 0.97600 0.85968 1.30481 1.04067 1.02896 0.45306 0.24389 0.35614 1.17414 0.81410 0.71882 0.74581 0.95501 0.86436 0.90606 0.19066 0.10882 0.16149 1.17447 0.81390 0.76393 0.39870 0.91816 0.87046 0.76499 -0.06421 -0.12742 0.10654 1.17438 0.81394 0.75461 0.61625 0.90449 0.92574 0.77973 0.05633 0.17621 0.21341 1.17468 0.81399 0.80831 0.23842 0.76176 0.79353 0.86562 0.13627 0.07724 0.05866 1.17461 0.81385 0.80429 0.26406 0.83286 0.85350 0.76302 0.08965 0.09369 0.14848 1.17462 0.81393 0.80463 0.25013 0.86059 0.83182 0.75563 0.05877 0.06752 0.14710 1.17437 0.81434 0.75183 0.67047 0.89452 0.83645 0.89811 0.16564 0.14321 0.15207 1.17437 0.81430 0.75245 0.67641 0.77121 0.88883 0.96906 0.11293 0.14669 0.19534 1.17437 0.81432 0.75223 0.67317 0.71903 0.93494 0.97639 0.08889 0.17170 0.19777 0.50101 0.23276 0.49609 0.18864 0.50297 0.20570 0.50978 0.24719 0.51009 0.24925 0.51309 0.25270 0.51282 0.25298 0.50897 0.24060 0.50900 0.24628 0.50914 0.24563 0.50923 0.24739 0.51256 0.24929</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 O O C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.263010 -0.278135 -0.265317 -0.236396 -0.238559 -0.254898 -0.639278 0.380484 -0.415083 0.271524 0.161986 0.235259 -0.501001 -0.501586 -0.502811 0.266231 0.315265 0.291331 0.243027 0.240660 0.234210 0.234197 0.250427 0.244715 0.245227 0.243383 0.238148</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">-3.22582207e-01 -3.25544398e-01 5.68070360e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8199 -0.8275 1.4439</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8552</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-58.1258 -85.6088 -92.8182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7759 -1.7830 5.1567</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.7252 -6.7579 -13.9673 2.7759 -1.7830 5.1567</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">37.4787 -45.1059 26.0248 -43.1332 18.2384 -4.7824 2.9949 8.7814 6.4076 0.7309</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2465.8020 -1588.2234 -276.3182 -162.0291 -65.5159 -58.5342 89.5520 -68.6279 16.6645 -726.9110 -598.0724 -347.8966 28.5757 -24.4155 -62.5954</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">-800.530404</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.547E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.895E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.4086478,-5.0243144,-10.3843334,2.0638058,-1.3255969,3.8338878</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3225822 -0.3255444 0.5680704</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.75022541"
                        y3="-2.64448738"
                        z3="0.48708941">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009762 0.000056597 -0.000005372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000039598 0.000003239 -0.000014364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000038504 -0.000003259 0.000008875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008281 0.000003288 0.000044212</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013891 0.000020975 -0.000010597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000011433 -0.000018144 0.000004844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000012695 0.000018870 0.000033140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000006541 0.000030471 0.000007127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000008742 -0.000034162 -0.000012511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000007317 -0.000056248 -0.000047302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000046317 -0.000031923 0.000043468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000027581 0.000033217 -0.000014465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011465 -0.000023517 -0.000018599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000009149 0.000007964 0.000000938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023920 -0.000010179 0.000004531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002336 -0.000005681 -0.000009614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000009710 -0.000005653 -0.000012218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004798 0.000005014 -0.000002919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000435 0.000005538 -0.000005418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001858 0.000002254 0.000000967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000549 0.000002552 -0.000004696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002654 -0.000001699 0.000001633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000817 0.000003853 0.000003074</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002530 -0.000000096 0.000003747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000003985 -0.000001010 0.000000596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000731 -0.000002277 -0.000000463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000003550 0.000000015 0.000001386</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.30129281"
                        y3="1.1142139"
                        z3="0.2305075"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.64758746"
                        y3="0.98723815"
                        z3="-0.26178063"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.23007039"
                        y3="-1.45156069"
                        z3="-1.44533609"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.90953529"
                        y3="2.65469788"
                        z3="-0.82585387"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.65807965"
                        y3="-0.87880333"
                        z3="0.72393215"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.35643397"
                        y3="-0.72575433"
                        z3="0.76744427"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.03139726"
                        y3="0.60285586"
                        z3="0.15734864"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.30806226"
                        y3="1.02219631"
                        z3="-0.09514442"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1430836"
                        y3="-1.5963135"
                        z3="-0.20661264"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.06089965"
                        y3="1.56975604"
                        z3="-0.21563333"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54247402"
                        y3="0.25177774"
                        z3="0.18118746"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50486733"
                        y3="-3.60989519"
                        z3="-0.34857767"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.45895306"
                        y3="1.97139006"
                        z3="-0.11690872"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.96609103"
                        y3="0.34112292"
                        z3="-0.06295879"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.9806869"
                        y3="-0.57847152"
                        z3="1.66609146"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.54970526"
                        y3="-1.2798969"
                        z3="1.07048693"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.45503322"
                        y3="2.00812497"
                        z3="-0.54942761"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83616683"
                        y3="-4.07694914"
                        z3="-1.09096225"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.32730223"
                        y3="-3.09697442"
                        z3="-0.87487223"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.89027163"
                        y3="-4.35374894"
                        z3="0.36247442"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.32396549"
                        y3="1.47634655"
                        z3="0.3452576"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.56809653"
                        y3="2.02632823"
                        z3="-1.21284802"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.31472168"
                        y3="2.98792146"
                        z3="0.2858218"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.00634968"
                        y3="-0.61705063"
                        z3="-0.60790475"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.14047766"
                        y3="0.15356008"
                        z3="1.01002132"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.6933143"
                        y3="1.05917681"
                        z3="-0.46574294"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.09269999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,9,7,8,12,10,11,6,4,5,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1/rA:27OOOO1O1O1CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s4s7;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000249260</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.75023"
                        y3="-2.64449"
                        z3="0.48709"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.30129"
                        y3="1.11421"
                        z3="0.23051"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.64759"
                        y3="0.98724"
                        z3="-0.26178"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.23007"
                        y3="-1.45156"
                        z3="-1.44534"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.90954"
                        y3="2.6547"
                        z3="-0.82585"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.65808"
                        y3="-0.8788"
                        z3="0.72393"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.35643"
                        y3="-0.72575"
                        z3="0.76744"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.0314"
                        y3="0.60286"
                        z3="0.15735"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.30806"
                        y3="1.0222"
                        z3="-0.09514"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.14308"
                        y3="-1.59631"
                        z3="-0.20661"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0609"
                        y3="1.56976"
                        z3="-0.21563"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.54247"
                        y3="0.25178"
                        z3="0.18119"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.50487"
                        y3="-3.6099"
                        z3="-0.34858"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.45895"
                        y3="1.97139"
                        z3="-0.11691"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.96609"
                        y3="0.34112"
                        z3="-0.06296"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.98069"
                        y3="-0.57847"
                        z3="1.66609"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.54971"
                        y3="-1.2799"
                        z3="1.07049"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.45503"
                        y3="2.00813"
                        z3="-0.54943"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.83617"
                        y3="-4.07695"
                        z3="-1.09096"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.3273"
                        y3="-3.09697"
                        z3="-0.87487"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.89027"
                        y3="-4.35375"
                        z3="0.36247"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.32397"
                        y3="1.47635"
                        z3="0.34526"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5681"
                        y3="2.02633"
                        z3="-1.21285"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.31472"
                        y3="2.98792"
                        z3="0.28582"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.00635"
                        y3="-0.61705"
                        z3="-0.60791"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.14048"
                        y3="0.15356"
                        z3="1.01002"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.69331"
                        y3="1.05918"
                        z3="-0.46574"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <formula concise="C9H12O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.09269999999992</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/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,9,7,8,12,10,11,6,4,5,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1/rA:27OOOO1O1O1CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s4s7;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/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-5082.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=000249260-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">000249260</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 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 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</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 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000142 0.000032 0.042059 0.009892</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">-1.149957e-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">1002.9326950927</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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="-1.750225"
                                 y3="-2.644487"
                                 z3="0.487089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.301293"
                                 y3="1.114214"
                                 z3="0.230507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.647587"
                                 y3="0.987238"
                                 z3="-0.261781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.23007"
                                 y3="-1.451561"
                                 z3="-1.445336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.909535"
                                 y3="2.654698"
                                 z3="-0.825854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.65808"
                                 y3="-0.878803"
                                 z3="0.723932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.356434"
                                 y3="-0.725754"
                                 z3="0.767444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.031397"
                                 y3="0.602856"
                                 z3="0.157349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.308062"
                                 y3="1.022196"
                                 z3="-0.095144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.143084"
                                 y3="-1.596313"
                                 z3="-0.206613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0609"
                                 y3="1.569756"
                                 z3="-0.215633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.542474"
                                 y3="0.251778"
                                 z3="0.181187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.504867"
                                 y3="-3.609895"
                                 z3="-0.348578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.458953"
                                 y3="1.97139"
                                 z3="-0.116909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.966091"
                                 y3="0.341123"
                                 z3="-0.062959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.980687"
                                 y3="-0.578472"
                                 z3="1.666091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.549705"
                                 y3="-1.279897"
                                 z3="1.070487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.455033"
                                 y3="2.008125"
                                 z3="-0.549428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.836167"
                                 y3="-4.076949"
                                 z3="-1.090962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.327302"
                                 y3="-3.096974"
                                 z3="-0.874872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.890272"
                                 y3="-4.353749"
                                 z3="0.362474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.323965"
                                 y3="1.476347"
                                 z3="0.345258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.568097"
                                 y3="2.026328"
                                 z3="-1.212848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.314722"
                                 y3="2.987921"
                                 z3="0.285822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.00635"
                                 y3="-0.617051"
                                 z3="-0.607905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.140478"
                                 y3="0.15356"
                                 z3="1.010021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.693314"
                                 y3="1.059177"
                                 z3="-0.465743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.09269999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,9,7,8,12,10,11,6,4,5,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1/rA:27OOOO1O1O1CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s4s7;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 3.807538 0.000000 6.548787 5.970565 0.000000 2.329785 3.246409 5.580330 0.000000 5.523761 2.329373 4.885280 4.165077 0.000000 4.754670 5.367585 2.330850 4.489041 5.255030 0.000000 2.388051 2.730615 4.475023 2.487254 3.777827 3.018710 0.000000 3.718621 2.389201 3.660635 2.894914 2.462133 3.068516 1.512559 0.000000 4.810060 3.625184 2.345713 3.792704 2.848989 2.471281 2.563188 1.367286 0.000000 1.395891 2.979845 5.443189 1.250182 4.302220 3.978641 1.524952 2.519567 3.588472 0.000000 4.327682 1.394681 4.744608 3.266366 1.253946 4.550718 2.594625 1.505697 2.434404 3.167148 0.000000 5.187407 4.920194 1.399427 4.447362 4.324873 1.259425 3.114953 2.535613 1.481106 4.141155 3.857309 0.000000 1.483185 4.763821 7.680746 2.736127 6.482129 5.938448 3.765573 4.943265 6.004908 2.434978 5.378801 6.377211 0.000000 4.958920 1.481764 7.175824 4.295257 2.732955 6.800640 4.205032 3.759075 4.860646 4.254386 2.433457 6.250044 5.666983 0.000000 7.370571 7.314278 1.481704 6.596749 6.360630 2.726597 5.491545 4.946539 3.721031 6.410641 6.152842 2.437521 8.456201 8.581494 0.000000 2.500130 2.582651 5.252529 3.241212 4.082676 3.770741 1.104061 2.167061 3.301887 2.137614 2.856957 3.912406 3.946079 3.977774 6.260945 0.000000 2.737177 3.816481 4.063461 3.086492 4.605055 2.173988 1.104535 2.155742 2.689504 2.143977 3.516913 2.666085 4.095491 5.296236 4.839098 1.785733 0.000000 5.744114 3.939208 2.435620 4.470107 2.466911 3.376851 3.534071 2.121569 1.095459 4.456423 2.575559 2.191137 6.876285 4.933121 3.917024 4.187092 3.775557 0.000000 2.132974 5.376876 7.510332 2.717645 6.800294 5.806913 4.107772 5.191016 6.072817 2.723232 5.766500 6.287188 1.102920 6.337556 8.175993 4.535695 4.264709 6.939264 0.000000 2.132335 4.473104 8.105908 2.726022 6.239369 6.580369 4.140766 5.102458 6.249971 2.733013 5.229679 6.839859 1.102938 5.126417 9.014437 4.278545 4.702911 7.002762 1.797367 0.000000 2.058352 5.501175 8.465190 3.800940 7.379280 6.556684 4.443724 5.757270 6.836388 3.313605 6.226453 7.124498 1.098841 6.368720 9.162164 4.427036 4.667257 7.758008 1.816654 1.817004 0.000000 4.860610 2.058036 8.009580 4.620721 3.797150 7.378284 4.557279 4.446063 5.667445 4.456883 3.312237 6.976709 5.446135 1.098595 9.368058 4.140578 5.645839 5.871973 6.252277 4.837078 6.003815 0.000000 5.292538 2.126033 7.351893 4.197158 2.759088 7.138360 4.670149 4.106101 5.102398 4.474005 2.736591 6.513942 5.800382 1.102730 8.774652 4.665615 5.753350 5.066783 6.345426 5.140081 6.606547 1.817006 0.000000 5.849118 2.130933 7.264733 5.201123 2.670540 7.128665 4.772296 4.111150 5.037791 5.096440 2.709679 6.465615 6.677537 1.102874 8.700520 4.480181 5.810660 4.940466 7.348064 6.194620 7.354329 1.818505 1.798575 0.000000 7.138684 7.556577 2.130676 6.347490 6.763841 2.712319 5.537405 5.179184 4.077670 6.239834 6.461232 2.729142 8.089669 8.865803 1.103034 6.404464 4.808123 4.416653 7.682726 8.698911 8.789834 9.609662 8.993028 9.112344 0.000000 7.455489 7.543902 2.131015 7.013492 6.799175 2.703686 5.572080 5.199195 4.082074 6.635164 6.478034 2.728779 8.629060 8.861416 1.103121 6.199594 4.809746 4.410646 8.425254 9.264021 9.231906 9.579528 9.180832 8.946981 1.797085 0.000000 8.368470 8.025057 2.057128 7.429445 6.802425 3.792590 6.426988 5.714348 4.401039 7.338604 6.778101 3.316354 9.435260 9.204228 1.098494 7.195061 5.855594 4.344022 9.135851 9.940447 10.181535 10.058709 9.341696 9.242814 1.817105 1.817594 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.191512"
                                 y3="-2.234491"
                                 z3="-0.51516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.025803"
                                 y3="1.569217"
                                 z3="-0.474055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.766896"
                                 y3="0.354255"
                                 z3="0.310897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.527371"
                                 y3="-1.050077"
                                 z3="1.37798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.407195"
                                 y3="2.879302"
                                 z3="0.569864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.478179"
                                 y3="-1.346565"
                                 z3="-0.626803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.448113"
                                 y3="-0.631919"
                                 z3="-0.823559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.162269"
                                 y3="0.633285"
                                 z3="-0.262733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.484916"
                                 y3="0.818953"
                                 z3="0.029848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.422594"
                                 y3="-1.280612"
                                 z3="0.153713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.739191"
                                 y3="1.808498"
                                 z3="0.008137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.559544"
                                 y3="-0.184725"
                                 z3="-0.147576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.147411"
                                 y3="-2.990268"
                                 z3="0.330354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.011312"
                                 y3="2.647661"
                                 z3="-0.226353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.944752"
                                 y3="-0.538855"
                                 z3="0.208633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.998306"
                                 y3="-0.422496"
                                 z3="-1.757572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.346709"
                                 y3="-1.363358"
                                 z3="-1.054326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.79966"
                                 y3="1.784415"
                                 z3="0.440762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.6086"
                                 y3="-3.530675"
                                 z3="1.126644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.876449"
                                 y3="-2.301969"
                                 z3="0.78994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.640185"
                                 y3="-3.688517"
                                 z3="-0.36035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.936609"
                                 y3="2.298097"
                                 z3="-0.704414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.149514"
                                 y3="2.785982"
                                 z3="0.858903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.660894"
                                 y3="3.593652"
                                 z3="-0.672041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.781028"
                                 y3="-1.454046"
                                 z3="0.802185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.120818"
                                 y3="-0.818138"
                                 z3="-0.843925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.779621"
                                 y3="0.05181"
                                 z3="0.609628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                        </bondArray>
                        <formula concise="C9H12O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">204.09269999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,9,7,8,12,10,11,6,4,5,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1/rA:27OOOO1O1O1CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s4s7;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7105127 0.3620066 0.2576929</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= 6555 NPrTT= 33762 LenC2= 5852 LenP2D= 19231.</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= 174 RedAO= T EigKep= 1.28D-03 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 170 170 170 170 170 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">-800.187689641599</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.263826421126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076136779527</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.338125081125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074298659999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-799.801807895729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.536317185396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.493355760948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.691547865219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.527200371007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033844610059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530005783258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002805412251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530306403329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000300620071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530342115816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035712487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530348131929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006016112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530381085624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032953695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530380064364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001021259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530381355942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001291578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530381335476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000020466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530381363343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530381364901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530381365080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530381365084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-800.530381365105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-800.530381365</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.969866209261e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.882797762451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.282348065068e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   939524096 MDV=   823504364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504364 LenY=   823473647</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=  15225 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= 939523648 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=118595620.</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= 15225 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= 7.94D-15 1.19D-09 XBig12= 3.11D+02 9.25D+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= 7.94D-15 1.19D-09 XBig12= 1.42D+02 2.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.94D-15 1.19D-09 XBig12= 4.80D-01 7.92D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.94D-15 1.19D-09 XBig12= 2.44D-04 2.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 7.94D-15 1.19D-09 XBig12= 2.11D-08 1.73D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.94D-15 1.19D-09 XBig12= 3.63D-12 1.58D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 7.94D-15 1.19D-09 XBig12= 6.56D-16 2.05D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 393 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 124.40 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">175.227 3.742 115.747 -7.657 9.130 82.213</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">278.573 -5.510 204.493 -28.585 44.557 161.017</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">PT1182.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Feb  3 20:51:24 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.81907 -18.81836 -18.80831 -18.77193 -18.76908 -18.76152 -10.04211 -10.03906 -10.03245 -9.95898 -9.95743 -9.95663 -9.95113 -9.93852 -9.92145 -1.01909 -1.01764 -1.00930 -0.94016 -0.93948 -0.93201 -0.77290 -0.70564 -0.68245 -0.66431 -0.63871 -0.59356 -0.53011 -0.51606 -0.49380 -0.46466 -0.45137 -0.45028 -0.43128 -0.43060 -0.42793 -0.42058 -0.41359 -0.40251 -0.39572 -0.38219 -0.38159 -0.37109 -0.36662 -0.36031 -0.35364 -0.32793 -0.31626 -0.31335 -0.30638 -0.26906 -0.26741 -0.25944 -0.25790 -0.24104 -0.23748 -0.22898</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.12448 -0.04363 -0.03072 0.02672 0.03176 0.04045 0.04592 0.08479 0.09176 0.09591 0.11632 0.13349 0.13758 0.15163 0.15830 0.15953 0.16591 0.16696 0.16756 0.17363 0.18132 0.18929 0.19174 0.20140 0.21000 0.21660 0.22177 0.22743 0.24106 0.24712 0.25208 0.26114 0.26841 0.27424 0.28307 0.29541 0.30324 0.31078 0.31819 0.32723 0.33584 0.35345 0.36351 0.37602 0.40390 0.41018 0.41989 0.43872 0.45037 0.45572 0.48036 0.48496 0.50814 0.51904 0.52383 0.54679 0.57055 0.62441 0.64807 0.66832 0.68326 0.69785 0.71356 0.73348 0.74618 0.75812 0.78620 0.78800 0.79537 0.81331 0.83058 0.83493 0.84561 0.85422 0.87522 0.88551 0.90729 0.93936 0.96726 0.97700 0.99222 1.03466 1.03879 1.04182 1.05255 1.05988 1.07496 1.08986 1.10238 1.11234 1.14315 1.16087 1.20261 1.30556 1.35931 1.44591 1.63151 1.64943 1.66935 1.71447 1.73413 1.74965 22.28801 22.42445 22.46787 22.49796 22.50153 22.50470 22.55220 22.65191 22.71790 41.48601 41.49810 41.50657 41.53437 41.54354 41.55394</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 O O C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.263083 -0.278193 -0.265342 -0.236467 -0.238567 -0.254934 -0.639246 0.380420 -0.415032 0.271746 0.161999 0.235347 -0.501088 -0.501519 -0.502794 0.266212 0.315250 0.291321 0.243052 0.240655 0.234219 0.234181 0.250411 0.244714 0.245223 0.243378 0.238138</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.263083 -0.278193 -0.265342 -0.236467 -0.238567 -0.254934 -0.057784 0.380420 -0.123712 0.271746 0.161999 0.235347 0.216838 0.227787 0.223945</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">3.57084780e-01 -2.91657692e-01 -5.65942445e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75226745e+02 3.74218110e+00 1.15746757e+02 -7.65731721e+00 9.13022765e+00 8.22131195e+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">-7.6254 -5.2452 -0.0008 -0.0006 0.0005 2.8497 24.1172 29.4731 49.2182</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">24.0148 29.4705 49.2069 59.7456 77.4922 98.2969 101.1990 103.9053 106.3090 122.2530 152.1459 170.7555 211.9745 232.6789 259.1004 273.6589 282.9387 315.4273 342.7670 365.6053 451.4114 544.7108 549.9963 628.5105 636.6815 701.8015 707.0919 735.9793 791.4810 855.9903 867.6756 919.9144 939.6728 955.8761 970.3234 998.2548 1088.3876 1112.6459 1113.0884 1115.4020 1123.2051 1141.9337 1148.9326 1150.9888 1154.5165 1182.2846 1264.1202 1318.6515 1364.1735 1421.3511 1422.6375 1422.9078 1436.5350 1452.1225 1452.3333 1452.6631 1460.9214 1462.1569 1464.2706 1606.6020 1617.9366 1646.8992 1661.6662 3004.8136 3005.0863 3006.9442 3012.5247 3075.5988 3105.8957 3107.1673 3110.3085 3149.6352 3153.2415 3153.3057 3157.7236</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.3246 6.2359 6.5299 4.6273 3.3315 2.6053 1.1958 1.1331 1.5359 2.5975 3.8288 4.3760 3.6158 4.7795 4.7923 8.0192 3.3080 3.8198 4.6933 6.0082 4.8973 3.4806 5.5856 5.8295 5.1801 5.0641 5.3225 8.3106 5.6625 6.1981 6.0963 5.4824 3.3625 1.4824 5.2787 4.9316 2.5348 1.2685 1.2700 1.2690 3.5356 3.2085 1.4427 1.4806 1.7061 2.0553 2.0909 1.5080 1.9434 1.1833 1.1882 1.1956 1.1101 1.0495 1.0493 1.0502 1.0513 1.0515 1.0504 8.5645 10.0398 8.7865 8.4905 1.0300 1.0298 1.0294 1.0595 1.0995 1.1043 1.1046 1.1046 1.1048 1.1046 1.1050 1.0908</array>
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               <property>
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                  <atom elementType="C"
                        id="a8"
                        x3="0.031397"
                        y3="0.602856"
                        z3="0.157349"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.308062"
                        y3="1.022196"
                        z3="-0.095144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.143084"
                        y3="-1.596313"
                        z3="-0.206613"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0609"
                        y3="1.569756"
                        z3="-0.215633"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.542474"
                        y3="0.251778"
                        z3="0.181187"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.504867"
                        y3="-3.609895"
                        z3="-0.348578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.458953"
                        y3="1.97139"
                        z3="-0.116909"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.966091"
                        y3="0.341123"
                        z3="-0.062959"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.980687"
                        y3="-0.578472"
                        z3="1.666091"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.549705"
                        y3="-1.279897"
                        z3="1.070487"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.455033"
                        y3="2.008125"
                        z3="-0.549428"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.836167"
                        y3="-4.076949"
                        z3="-1.090962"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.327302"
                        y3="-3.096974"
                        z3="-0.874872"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.890272"
                        y3="-4.353749"
                        z3="0.362474"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.323965"
                        y3="1.476347"
                        z3="0.345258"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.568097"
                        y3="2.026328"
                        z3="-1.212848"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.314722"
                        y3="2.987921"
                        z3="0.285822"/>
                  <atom elementType="H"
                        id="a25"
                        x3="5.00635"
                        y3="-0.617051"
                        z3="-0.607905"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.140478"
                        y3="0.15356"
                        z3="1.010021"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.693314"
                        y3="1.059177"
                        z3="-0.465743"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">204.09269999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h4H,5H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,9,7,8,12,10,11,6,4,5,3,1,2/CRV:4.3,6.3,7.3,8.3,9.3,10.1,11.1,12.1/rA:27OOOO1O1O1CC3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;;s7;s8;s1s4s7;s2s5s8;s3s6s9;s1;s2;s3;s7;s7;s9;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
