<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.28903"
                        y3="-0.3410"
                        z3="-0.6440"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.70543"
                        y3="-0.57391"
                        z3="-1.67474"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.84379"
                        y3="-0.19002"
                        z3="0.37236"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-3.02696"
                        y3="-1.57824"
                        z3="1.10123"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.73041"
                        y3="0.6724"
                        z3="0.26756"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.23995"
                        y3="0.43681"
                        z3="0.3414"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.10406"
                        y3="2.00036"
                        z3="-0.40349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.44518"
                        y3="0.01276"
                        z3="-0.82738"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.80202"
                        y3="-0.16632"
                        z3="-0.70013"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.43032"
                        y3="0.65459"
                        z3="1.5452"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.48713"
                        y3="0.06333"
                        z3="0.53108"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.82806"
                        y3="0.47342"
                        z3="1.66756"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.85586"
                        y3="3.18021"
                        z3="0.52723"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.01769"
                        y3="-0.60276"
                        z3="-1.02319"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.89419"
                        y3="-1.45084"
                        z3="-0.09233"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.3212"
                        y3="-2.35945"
                        z3="-1.19109"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.2215"
                        y3="0.5520"
                        z3="1.26281"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.53291"
                        y3="2.12221"
                        z3="-1.34605"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.17039"
                        y3="1.96131"
                        z3="-0.7078"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.09183"
                        y3="-0.16605"
                        z3="-1.75667"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.12533"
                        y3="0.96895"
                        z3="2.42943"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.3433"
                        y3="0.64484"
                        z3="2.60793"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.46289"
                        y3="3.11948"
                        z3="1.43822"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.1041"
                        y3="4.12788"
                        z3="0.03365"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.80294"
                        y3="3.2396"
                        z3="0.83252"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.65568"
                        y3="0.14142"
                        z3="-1.51738"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.37256"
                        y3="-1.64166"
                        z3="-1.02545"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.75448"
                        y3="-3.30402"
                        z3="-1.15364"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.16548"
                        y3="-1.91784"
                        z3="-2.18825"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.38757"
                        y3="-2.61666"
                        z3="-1.09408"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C12H14O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H14O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h4-6,10H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,7,10,12,8,14,15,6,5,11,9,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OOOO1CC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s6;s3s9;s10s11;s7;s2s3;s1s4;s15;s5;s7;s7;s8;s10;s12;s13;s13;s13;s14;s14;s16;s16;s16;/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-23200.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=000221654.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">000221654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 15 9 14 11 14 15 6 7 17 8 10 13 18 19 9 20 11 12 21 12 22 23 24 25 26 27 16 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4731 1.3792 1.39 1.4654 1.3892 1.4657 1.2077 1.5108 1.5341 1.1163 1.4196 1.3949 1.5231 1.1088 1.1096 1.3745 1.0881 1.4276 1.4147 1.0906 1.3763 1.0859 1.0964 1.097 1.0979 1.0977 1.0978 1.4884 1.1022 1.1016 1.1012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">5 9 11 1 1 1 6 6 7 5 5 8 5 5 5 13 13 18 6 6 9 2 2 8 6 6 12 3 3 9 10 10 11 7 7 7 23 23 24 2 2 2 3 3 26 1 1 4 15 15 15 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">15 14 14 6 7 17 7 17 17 8 10 10 13 18 19 18 19 19 9 20 20 8 11 11 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 3 26 27 26 27 27 4 16 16 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">118.1932 106.0236 106.0224 107.2829 103.4423 108.1004 113.3691 111.9378 112.0984 118.8467 119.4645 121.6845 111.3189 109.9686 108.8789 110.5103 110.5761 105.4119 116.0472 120.9347 123.0142 127.9421 109.8749 122.1829 121.9635 119.991 118.0447 109.9251 128.0494 122.0255 116.0952 121.565 122.3391 111.9999 110.9392 111.5987 107.2426 107.634 107.182 108.1534 107.8749 107.8891 107.861 107.8666 116.9185 121.8998 108.7743 129.3219 110.5226 112.5161 110.8165 107.5549 107.1426 108.0745</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">15 15 15 5 5 14 14 9 9 9 14 14 11 11 11 1 1 7 7 17 17 1 1 1 6 6 6 17 17 17 5 5 10 10 5 5 8 8 5 5 5 18 18 18 19 19 19 6 6 20 20 2 2 8 8 6 6 21 21 3 3 9 9 1 1 1 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">5 5 5 15 15 9 9 14 14 14 11 11 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="69">6 7 17 4 16 8 11 3 26 27 9 12 2 26 27 8 10 8 10 8 10 13 18 19 13 18 19 13 18 19 9 20 9 20 12 21 12 21 23 24 25 23 24 25 23 24 25 2 11 2 11 3 12 3 12 11 22 11 22 10 22 10 22 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">100.0928 -139.8095 -20.7933 3.3417 -177.3227 179.9809 0.0791 -0.2031 -116.6194 116.2272 -0.2044 179.7016 0.2511 116.6764 -116.1939 36.1557 -144.5821 -77.401 101.8613 154.5859 -26.1519 168.6448 -68.5371 46.4924 -75.5043 47.3139 162.3433 52.4256 175.2437 -69.7268 179.1311 -1.5643 -0.1141 179.1906 -178.8619 1.477 0.3787 -179.2824 -61.4546 178.7501 59.2995 176.0388 56.2436 -63.2071 59.7108 -60.0845 -179.5352 179.9137 -0.1954 0.625 -179.4841 0.0815 -179.8312 -179.827 0.2603 -0.3085 179.9981 179.3589 -0.3345 -179.8968 -0.206 -0.0011 179.6897 114.2909 -5.9617 -127.0874 -66.4382 173.3091 52.1835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">164</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7053 LenP2D= 23526.</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= 188 RedAO= T EigKep= 4.88D-04 NBF= 188</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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 19 out of a maximum of 164</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00036 0.00114 0.00307 0.00423 0.00643 0.00965 0.01524 0.01809 0.01952 0.02024 0.02035 0.02072 0.02150 0.02209 0.02253 0.02670 0.03607 0.04508 0.04620 0.04957 0.05541 0.05618 0.06048 0.06944 0.07412 0.07527 0.08416 0.08601 0.09979 0.11536 0.11786 0.12314 0.15240 0.15750 0.15898 0.15924 0.16007 0.16014 0.16082 0.16136 0.16524 0.18422 0.19140 0.22392 0.22814 0.23214 0.23670 0.24217 0.24522 0.24902 0.25224 0.25282 0.27168 0.29879 0.30563 0.31506 0.32058 0.32344 0.32687 0.32839 0.33481 0.33488 0.33670 0.33883 0.33920 0.33972 0.34021 0.34051 0.34291 0.34817 0.35078 0.35324 0.35500 0.36851 0.38285 0.40685 0.41379 0.44752 0.45019 0.45917 0.47726 0.48263 0.50523 0.95405</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.26981011D-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">0.00158104 0.00000328 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000739 0.00000668 0.00000668</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="154">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="154">2.87068 2.64487 2.68323 2.80907 2.67854 2.81227 2.36723 2.87321 2.90526 2.08957 2.69951 2.67689 2.91809 2.09060 2.09012 2.63219 2.06553 2.66947 2.68724 2.06851 2.63758 2.06467 2.09050 2.08725 2.08715 2.08088 2.09029 2.86137 2.08905 2.08168 2.07884 2.03308 1.83629 1.83539 1.90495 1.82966 1.86596 2.02141 1.90774 1.92670 2.09944 2.08634 2.09738 1.95954 1.91510 1.88287 1.92104 1.92122 1.86113 2.04600 2.12283 2.11428 2.22511 1.92465 2.13306 2.12906 2.07580 2.07809 1.92803 2.23148 2.12347 2.03733 2.12531 2.12052 1.94157 1.92949 1.94391 1.88012 1.88156 1.88474 1.87780 1.90309 1.90397 1.90183 1.90155 1.97326 2.15601 1.92724 2.19985 1.90593 1.93596 1.91533 1.87938 1.89624 1.93012 1.48961 -2.61768 -0.57199 0.06688 -3.06172 -3.04924 0.12072 -0.19277 -2.25297 1.86757 -0.12147 3.04180 0.19306 2.25407 -1.86885 1.20424 -1.92902 -0.85470 2.29524 -3.04375 0.10618 3.05916 -1.08186 0.93923 -1.12384 1.01833 3.03942 1.05549 -3.08553 -1.06443 -3.13496 -0.00666 -0.00176 3.12654 -3.13893 0.02635 0.01099 -3.10691 -1.02483 -3.11295 1.07477 3.11955 1.03143 -1.06404 1.07299 -1.01513 -3.11060 -3.11721 -0.00707 0.03761 -3.13544 0.00060 3.12207 -3.11439 0.00709 -0.01091 3.13883 3.10696 -0.02648 3.11975 -0.02997 0.00203 3.13549 1.41256 -0.65599 -2.79384 -1.71565 2.49899 0.36114</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="154">0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="154">0.00010 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00000 -0.00001 -0.00004 0.00005 0.00002 0.00004 0.00005 -0.00004 -0.00005 -0.00004 0.00010 -0.00001 0.00002 0.00007 -0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00003 -0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00002 0.00002 0.00002 0.00009 0.00001 -0.00003 0.00000 -0.00004 -0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00006 -0.00005 0.00029 -0.00020 -0.00009 0.00023 0.00030 0.00028 -0.00046 -0.00067 -0.00082 -0.00105 0.00171 0.00165 0.00170 0.00111 0.00092 -0.00173 -0.00167 -0.00172 0.00077 0.00083 0.00079 0.00086 0.00070 0.00076 0.00038 0.00041 0.00039 0.00036 0.00039 0.00037 0.00044 0.00047 0.00045 0.00009 0.00017 0.00002 0.00011 -0.00016 -0.00019 -0.00010 -0.00013 -0.00013 -0.00013 -0.00013 -0.00015 -0.00014 -0.00014 -0.00013 -0.00013 -0.00013 -0.00019 0.00007 -0.00028 -0.00002 -0.00004 0.00013 -0.00026 -0.00009 0.00008 0.00006 0.00011 0.00009 0.00021 0.00024 0.00001 0.00003 0.00490 0.00451 0.00463 0.00468 0.00430 0.00441</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="154">0.00000 0.00002 0.00006 0.00000 0.00005 0.00000 -0.00001 -0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 -0.00008 0.00003 0.00008 -0.00004 0.00002 0.00002 0.00004 -0.00008 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00004 0.00010 -0.00009 -0.00001 0.00005 0.00000 -0.00005 0.00035 0.00022 0.00030 0.00005 -0.00003 0.00013 0.00018 -0.00028 -0.00026 -0.00027 -0.00018 -0.00013 0.00029 0.00026 0.00027 -0.00049 -0.00066 -0.00037 -0.00054 -0.00045 -0.00062 -0.00001 -0.00001 -0.00003 -0.00011 -0.00010 -0.00012 -0.00005 -0.00005 -0.00007 -0.00014 -0.00013 0.00004 0.00004 0.00013 0.00010 -0.00004 -0.00007 -0.00019 -0.00019 -0.00019 -0.00013 -0.00013 -0.00013 -0.00018 -0.00018 -0.00018 0.00004 -0.00002 0.00003 -0.00002 0.00000 -0.00004 0.00005 0.00000 0.00002 -0.00001 0.00005 0.00002 -0.00006 -0.00003 0.00000 0.00003 -0.00011 -0.00017 -0.00005 -0.00018 -0.00025 -0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="154">0.00010 0.00000 0.00007 -0.00001 0.00005 0.00000 0.00000 -0.00004 -0.00003 0.00000 -0.00004 0.00003 0.00003 0.00001 0.00000 0.00001 0.00001 -0.00005 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00003 0.00003 -0.00005 -0.00004 0.00007 0.00000 0.00008 0.00008 -0.00005 -0.00010 -0.00001 0.00002 0.00002 0.00010 0.00003 -0.00003 0.00000 0.00006 -0.00009 -0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00003 0.00001 0.00003 0.00010 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00003 -0.00002 0.00010 -0.00004 -0.00006 0.00033 -0.00020 -0.00014 0.00058 0.00052 0.00058 -0.00042 -0.00070 -0.00069 -0.00087 0.00142 0.00139 0.00144 0.00093 0.00079 -0.00144 -0.00140 -0.00146 0.00028 0.00017 0.00043 0.00032 0.00025 0.00014 0.00037 0.00040 0.00037 0.00025 0.00028 0.00025 0.00039 0.00042 0.00039 -0.00005 0.00004 0.00006 0.00015 -0.00003 -0.00009 -0.00014 -0.00020 -0.00032 -0.00032 -0.00032 -0.00028 -0.00027 -0.00027 -0.00031 -0.00031 -0.00031 -0.00016 0.00005 -0.00025 -0.00004 -0.00003 0.00009 -0.00021 -0.00008 0.00011 0.00005 0.00016 0.00011 0.00015 0.00020 0.00000 0.00006 0.00479 0.00434 0.00458 0.00450 0.00405 0.00429</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="154">2.87078 2.64487 2.68330 2.80906 2.67859 2.81227 2.36723 2.87317 2.90522 2.08957 2.69947 2.67692 2.91812 2.09061 2.09012 2.63221 2.06554 2.66943 2.68722 2.06851 2.63759 2.06467 2.09049 2.08725 2.08714 2.08092 2.09026 2.86140 2.08900 2.08165 2.07890 2.03308 1.83637 1.83547 1.90491 1.82956 1.86595 2.02143 1.90776 1.92680 2.09946 2.08631 2.09738 1.95960 1.91501 1.88285 1.92109 1.92120 1.86115 2.04600 2.12284 2.11427 2.22507 1.92468 2.13308 2.12905 2.07582 2.07808 1.92807 2.23145 2.12346 2.03733 2.12529 2.12053 1.94155 1.92945 1.94390 1.88015 1.88158 1.88476 1.87791 1.90308 1.90395 1.90181 1.90152 1.97324 2.15600 1.92727 2.19983 1.90604 1.93592 1.91527 1.87971 1.89604 1.92998 1.49019 -2.61716 -0.57140 0.06647 -3.06242 -3.04993 0.11985 -0.19135 -2.25158 1.86901 -0.12055 3.04260 0.19162 2.25267 -1.87031 1.20451 -1.92885 -0.85427 2.29555 -3.04350 0.10632 3.05952 -1.08146 0.93960 -1.12359 1.01861 3.03967 1.05588 -3.08511 -1.06405 -3.13500 -0.00662 -0.00170 3.12669 -3.13897 0.02626 0.01085 -3.10711 -1.02515 -3.11327 1.07445 3.11928 1.03115 -1.06431 1.07268 -1.01544 -3.11091 -3.11737 -0.00702 0.03737 -3.13548 0.00056 3.12216 -3.11460 0.00700 -0.01080 3.13888 3.10713 -0.02637 3.11990 -0.02977 0.00203 3.13555 1.41735 -0.65164 -2.78926 -1.71115 2.50304 0.36543</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">0.000030 0.000006 0.009917 0.001581</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">-1.908609e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">5 15 9 14 11 14 15 6 7 17 8 10 13 18 19 9 20 11 12 21 12 22 23 24 25 26 27 16 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.5191 1.3996 1.4199 1.4865 1.4174 1.4882 1.2527 1.5204 1.5374 1.1058 1.4285 1.4165 1.5442 1.1063 1.106 1.3929 1.093 1.4126 1.422 1.0946 1.3957 1.0926 1.1062 1.1045 1.1045 1.1012 1.1061 1.5142 1.1055 1.1016 1.1001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">5 9 11 1 1 1 6 6 7 5 5 8 5 5 5 13 13 18 6 6 9 2 2 8 6 6 12 3 3 9 10 10 11 7 7 7 23 23 24 2 2 2 3 3 26 1 1 4 15 15 15 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">15 14 14 6 7 17 7 17 17 8 10 10 13 18 19 18 19 19 9 20 20 8 11 11 12 21 21 9 12 12 11 22 22 23 24 25 24 25 25 3 26 27 26 27 27 4 16 16 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">116.4868 105.2119 105.16 109.1458 104.8317 106.9116 115.8181 109.3052 110.3918 120.2889 119.5386 120.1708 112.2734 109.727 107.8802 110.0676 110.0779 106.6348 117.2274 121.629 121.1391 127.4897 110.2745 122.2155 121.986 118.9346 119.0658 110.468 127.8545 121.6658 116.7303 121.7711 121.4969 111.2436 110.5519 111.3778 107.7231 107.8055 107.9874 107.5902 109.0389 109.0896 108.9667 108.9509 113.0597 123.5305 110.4225 126.0423 109.2019 110.9223 109.7403 107.6803 108.6463 110.5875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">15 15 15 5 5 14 14 9 9 9 14 14 11 11 11 1 1 7 7 17 17 1 1 1 6 6 6 17 17 17 5 5 10 10 5 5 8 8 5 5 5 18 18 18 19 19 19 6 6 20 20 2 2 8 8 6 6 21 21 3 3 9 9 1 1 1 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">5 5 5 15 15 9 9 14 14 14 11 11 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 13 13 13 13 13 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">6 7 17 4 16 8 11 3 26 27 9 12 2 26 27 8 10 8 10 8 10 13 18 19 13 18 19 13 18 19 9 20 9 20 12 21 12 21 23 24 25 23 24 25 23 24 25 2 11 2 11 3 12 3 12 11 22 11 22 10 22 10 22 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">85.3485 -149.9823 -32.7723 3.8321 -175.4238 -174.7086 6.9169 -11.0451 -129.0855 107.0041 -6.9599 174.2826 11.0617 129.1487 -107.0771 68.9977 -110.5244 -48.9706 131.5073 -174.394 6.0839 175.2767 -61.9862 53.8141 -64.3912 58.3459 174.1462 60.4751 -176.7878 -60.9876 -179.6198 -0.3817 -0.1007 179.1374 -179.8475 1.5097 0.6298 -178.013 -58.7183 -178.359 61.5797 178.7372 59.0964 -60.9649 61.4779 -58.1629 -178.2242 -178.6029 -0.4052 2.1551 -179.6472 0.0342 178.8816 -178.4413 0.4061 -0.6252 179.8417 178.0158 -1.5172 178.7484 -1.7172 0.116 179.6505 80.9335 -37.5852 -160.0753 -98.2994 143.1818</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.289025"
                                 y3="-0.340996"
                                 z3="-0.643996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.705433"
                                 y3="-0.573913"
                                 z3="-1.674737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.843789"
                                 y3="-0.190021"
                                 z3="0.372357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.02696"
                                 y3="-1.578237"
                                 z3="1.101225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.730414"
                                 y3="0.672396"
                                 z3="0.267557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.239951"
                                 y3="0.436814"
                                 z3="0.341402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.10406"
                                 y3="2.000362"
                                 z3="-0.403494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.445178"
                                 y3="0.012758"
                                 z3="-0.827382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.802024"
                                 y3="-0.16632"
                                 z3="-0.700131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.430321"
                                 y3="0.654586"
                                 z3="1.545202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.487128"
                                 y3="0.063327"
                                 z3="0.531075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.828063"
                                 y3="0.473415"
                                 z3="1.667558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.855856"
                                 y3="3.180208"
                                 z3="0.527232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.017692"
                                 y3="-0.602756"
                                 z3="-1.023186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.894187"
                                 y3="-1.450839"
                                 z3="-0.092327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.321204"
                                 y3="-2.359454"
                                 z3="-1.191094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.221496"
                                 y3="0.552001"
                                 z3="1.262812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.532909"
                                 y3="2.122211"
                                 z3="-1.346049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.170394"
                                 y3="1.961314"
                                 z3="-0.707802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.091829"
                                 y3="-0.166053"
                                 z3="-1.756671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.125334"
                                 y3="0.968946"
                                 z3="2.429434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.343303"
                                 y3="0.644843"
                                 z3="2.607934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.462889"
                                 y3="3.119482"
                                 z3="1.438221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.104095"
                                 y3="4.127881"
                                 z3="0.033654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.802943"
                                 y3="3.2396"
                                 z3="0.832517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.655683"
                                 y3="0.141418"
                                 z3="-1.517379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.372564"
                                 y3="-1.641659"
                                 z3="-1.025447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.754483"
                                 y3="-3.304015"
                                 z3="-1.153644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.165475"
                                 y3="-1.917838"
                                 z3="-2.18825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.387572"
                                 y3="-2.616662"
                                 z3="-1.094085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h4-6,10H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,7,10,12,8,14,15,6,5,11,9,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OOOO1CC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s6;s3s9;s10s11;s7;s2s3;s1s4;s15;s5;s7;s7;s8;s10;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8125667 0.3165020 0.2727109</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
                            size="188">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|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7904 0.6820 -1.7535</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.0407</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.6313 -90.6922 -94.3084</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5515 2.9908 6.7041</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.9127 -0.1482 -3.7644 -3.5515 2.9908 6.7041</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">48.7561 -27.7673 19.5512 0.3038 -16.5071 -48.3778 12.7552 5.1148 -12.1869 -15.7488</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3331.9735 -1177.6525 -655.9982 -59.9643 -52.9583 -26.7269 -120.9147 69.4656 -118.0300 -745.2364 -712.1843 -323.6852 26.1350 40.1225 -9.1898</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 x3="-2.468114"
                                 y3="-0.338794"
                                 z3="-0.642462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.923593"
                                 y3="0.205553"
                                 z3="-1.632817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="3.801052"
                                 y3="-0.377387"
                                 z3="0.523961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-2.789371"
                                 y3="-1.558829"
                                 z3="1.325624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-1.79385"
                                 y3="0.76628"
                                 z3="0.152424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.312425"
                                 y3="0.451422"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-0.324373"
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                                 y3="-1.462904"
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                                 z3="1.15561">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-1.624913">
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                                 x3="-3.236948"
                                 y3="2.105948"
                                 z3="-0.715811">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a20"
                                 x3="0.15815"
                                 y3="0.7619"
                                 z3="-1.84778">
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                                 x3="-0.464526"
                                 y3="0.029758"
                                 z3="2.408825">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="1.994249"
                                 y3="-0.477651"
                                 z3="2.716348">
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                           </atom>
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                                 id="a23"
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                                 z3="-0.420299">
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                           </atom>
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                                 x3="-0.527176"
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                                 z3="0.227289">
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                                 id="a26"
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                                 y3="0.366106"
                                 z3="-1.08446">
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                                 y3="-1.349606"
                                 z3="-1.288447">
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                              </property>
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                                 x3="-2.591677"
                                 y3="-3.082674"
                                 z3="-1.300634">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-3.999928"
                                 y3="-2.058767"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="-4.066954"
                                 y3="-3.220527"
                                 z3="-0.293443">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h4-6,10H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,7,10,12,8,14,15,6,5,11,9,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OOOO1CC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s6;s3s9;s10s11;s7;s2s3;s1s4;s15;s5;s7;s7;s8;s10;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.508867 0.000000 6.376871 2.400302 0.000000 2.337745 6.671085 6.743303 0.000000 1.519100 5.075014 5.722670 2.788116 0.000000 2.476780 3.770425 4.202856 3.355013 1.520440 0.000000 2.422171 5.487879 6.517716 4.152491 1.537395 2.590631 0.000000 3.132900 2.522640 3.647985 4.485048 2.557992 1.428520 3.109103 0.000000 4.387016 1.419904 2.324851 5.375417 3.812315 2.408645 4.435290 1.392897 0.000000 3.492962 4.183258 3.761344 3.436456 2.538111 1.416547 3.746665 2.466025 2.777765 0.000000 5.033497 2.324161 1.417423 5.430242 4.320664 2.800577 5.193118 2.456337 1.412625 2.399113 0.000000 4.707724 3.647589 2.526909 4.603376 3.862445 2.482504 4.951891 2.887930 2.452289 1.422025 1.395745 0.000000 3.832602 5.789601 6.579550 5.155283 2.558854 3.159107 1.544187 3.689248 4.768141 3.975804 5.339188 5.037140 0.000000 6.594948 1.486497 1.488187 7.372448 6.110553 4.661548 6.705111 3.674165 2.309425 4.646789 2.308044 3.676971 6.887716 0.000000 1.399605 6.280691 6.787196 1.252686 2.482547 3.212558 3.665736 4.059882 5.104795 3.767622 5.474904 4.935277 4.945133 7.167935 0.000000 2.393867 6.959055 7.669061 2.468606 3.807501 4.456997 4.766070 4.993336 5.974618 5.092550 6.467435 6.108686 6.190805 7.865857 1.514174 0.000000 2.123115 5.912113 6.200015 2.395121 1.105754 2.155473 2.184251 3.459284 4.563021 2.594059 4.784990 4.014674 2.818930 6.800084 2.556542 4.030712 0.000000 2.663248 4.981429 6.387382 4.760556 2.176159 2.842890 1.106300 2.825432 4.150342 4.185967 5.162237 5.215184 2.186497 6.327923 4.049648 4.913356 3.096138 0.000000 2.563835 6.511887 7.565543 4.218812 2.151994 3.506416 1.106044 4.106726 5.467939 4.593126 6.217108 5.888802 2.186438 7.751477 3.673538 4.631650 2.498370 1.774205 0.000000 3.092181 2.829029 4.493759 4.913670 2.794842 2.207500 2.916525 1.093032 2.170135 3.465410 3.448249 3.980841 3.693931 4.210234 4.233434 4.964256 3.855213 2.267826 3.822894 0.000000 3.668862 5.276848 4.681200 3.016925 2.720462 2.169131 3.999228 3.450361 3.871925 1.094608 3.393806 2.175481 4.167089 5.682158 3.674866 5.095413 2.310689 4.668615 4.664788 4.363765 0.000000 5.586910 4.499521 2.842737 5.097653 4.740333 3.476780 5.876399 3.980491 3.447845 2.202722 2.176067 1.092578 5.849818 4.222576 5.631862 6.810013 4.699313 6.232736 6.769056 5.073363 2.529349 0.000000 4.158569 6.532899 6.992600 5.007764 2.820142 3.525153 2.201409 4.371370 5.388386 4.022419 5.720071 5.156710 1.106245 7.501223 5.039292 6.391649 2.628977 3.112732 2.554151 4.559958 3.927238 5.816537 0.000000 4.610236 6.410645 7.403606 6.111895 3.515490 4.167093 2.191348 4.486583 5.550028 5.053673 6.236836 6.054038 1.104525 7.579523 5.799160 6.934327 3.819430 2.527592 2.521700 4.287250 5.269860 6.877876 1.785406 0.000000 4.224588 5.001368 5.694580 5.481091 2.843830 2.868576 2.201757 3.193954 4.040422 3.556278 4.550340 4.375101 1.104470 6.013006 5.326340 6.603876 3.211847 2.551910 3.112115 3.357857 3.941037 5.187428 1.786298 1.786972 0.000000 7.478638 2.118994 2.119546 8.344469 6.881852 5.452390 7.316883 4.430366 3.111265 5.439593 3.109517 4.434790 7.324484 1.101156 8.142197 8.881446 7.573214 6.902686 8.391670 4.882259 6.464219 4.896741 7.963410 7.918861 6.367821 0.000000 6.900905 2.123371 2.123068 7.584868 6.635269 5.220653 7.341569 4.237316 2.956301 5.203963 2.954101 4.237129 7.699326 1.106133 7.341388 7.859739 7.338441 6.927383 8.336251 4.707088 6.207910 4.716334 8.316545 8.419184 6.898689 1.841263 0.000000 2.824418 6.429696 7.177375 3.042765 4.190746 4.494872 5.209997 4.783004 5.586117 5.110158 6.099695 5.916513 6.630868 7.266463 2.148459 1.105478 4.581673 5.186988 5.261197 4.758326 5.288865 6.629706 6.942793 7.399197 6.890578 8.308464 7.133150 0.000000 2.525988 7.284537 8.278794 3.278314 4.025461 4.874907 4.647043 5.279132 6.384474 5.731154 7.063198 6.809888 6.150942 8.337595 2.167368 1.101580 4.367549 4.674693 4.342357 5.027328 5.794567 7.599690 6.440939 6.746642 6.673424 9.305272 8.366948 1.781922 0.000000 3.313984 7.899348 8.405779 2.648554 4.610903 5.283564 5.630839 5.952145 6.873639 5.721116 7.220021 6.725326 6.993213 8.707886 2.151299 1.100072 4.614973 5.895672 5.407276 6.010590 5.553746 7.302081 7.060159 7.758818 7.447577 9.749336 8.658005 1.791613 1.809939 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7957520 0.3071213 0.2737985</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= 184 184 184 184 184 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 7750 NPrTT= 39718 LenC2= 7051 LenP2D= 23461.</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= 188 RedAO= T EigKep= 4.99D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-765.268372391165</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.270973409462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002601018297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.481082988082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210109578621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.438667896705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042415091377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.572876406043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134208509337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.583690167645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010813761602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584628438656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000938271011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584831260339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000202821683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584839499324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008238985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584834737464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004761860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584834413904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000323560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584835169182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000755278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584835249376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584835281853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584835285220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584835285330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.584835285320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-765.584835285</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.627958324414e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.987415757268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.359948257418e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 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">3.10969863e-01 2.68304253e-01 -6.89886980e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001800557 0.004690873 -0.017495007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000093864 -0.004354320 -0.015760206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014430804 0.000131765 0.009099235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011697146 -0.016643746 0.066530398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003629158 0.002585266 -0.001468242</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010123577 -0.000098147 0.001806419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004919148 0.003076209 -0.003575227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006279816 0.001916901 -0.001722161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005295458 0.004378942 0.017160587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001542359 0.002715340 0.010299040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010934174 -0.001936315 -0.014127516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001764188 0.002734389 0.007207519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002144641 0.008286010 0.000165642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005991353 -0.001836935 -0.002898138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006977562 0.009729700 -0.049029985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007622715 -0.013828156 -0.013972852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004267194 0.003151411 -0.004938839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001164366 -0.001628116 0.002076582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000887812 -0.000702590 0.003014966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000596330 -0.000891741 -0.002242668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003106865 0.000158542 0.001980399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002890805 0.000367161 0.003473234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003837692 -0.001424433 0.005058880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001318542 0.004692530 -0.002364030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004620184 -0.000347807 0.001191244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006700384 -0.002719357 -0.003220311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006944631 -0.001317773 -0.003608131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000617638 -0.001796936 0.002246423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001079147 0.002102997 0.002706649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001431680 -0.001191665 0.002406095</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.066530398</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010681519</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">-765.596631723383</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596658402259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026678876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596657722226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000680034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596658539552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000817327</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596658542800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596658551108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596658551321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596658551369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000047</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596658551370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-765.596658551</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">7.620167889588e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.963764667839e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.348659218159e+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=161326699.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      126898 IEndB=      126898 NGot=   939524096 MDV=   781572938</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572938 LenY=   781537153</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=  17766 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="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                     <array dataType="xsd:string" dictRef="x:label" size="188">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 O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-18.814683 -18.813863 -18.798274 -18.755710 -10.026196 -10.021084 -9.974080 -9.973441 -9.961711 -9.920378 -9.918089 -9.917730 -9.911241 -9.905228 -9.901808 -9.887659 -1.031916 -0.998723 -0.948390 -0.923105 -0.793947 -0.737071 -0.694976 -0.688046 -0.681364 -0.635833 -0.608267 -0.571659 -0.562149 -0.533197 -0.505377 -0.477635 -0.468446 -0.462815 -0.448400 -0.432911 -0.414766 -0.407808 -0.405080 -0.396935 -0.393477 -0.372039 -0.364610 -0.359296 -0.357802 -0.349269 -0.327614 -0.326245 -0.324693 -0.318454 -0.313916 -0.312578 -0.296945 -0.287963 -0.276955 -0.253894 -0.224999 -0.222673 -0.188592 -0.047739 -0.041127 -0.035339 0.023381 0.048551 0.060518 0.066275 0.089927 0.095416 0.100052 0.106794 0.118049 0.119780 0.125223 0.136973 0.142686 0.150004 0.162566 0.164619 0.168848 0.174618 0.175451 0.177846 0.181819 0.192796 0.197009 0.205484 0.206736 0.226299 0.231484 0.240294 0.242442 0.249885 0.257242 0.262037 0.268328 0.276777 0.283286 0.292820 0.295920 0.310091 0.322425 0.325617 0.338891 0.350271 0.365870 0.372505 0.375516 0.376628 0.391693 0.394233 0.402931 0.406068 0.419214 0.419666 0.443491 0.446826 0.464133 0.472506 0.491381 0.499047 0.507461 0.524540 0.551508 0.572572 0.589742 0.610562 0.613564 0.630306 0.648063 0.676235 0.695489 0.737849 0.748263 0.754028 0.782109 0.802249 0.807775 0.825692 0.835675 0.844792 0.867591 0.886973 0.890754 0.909916 0.934782 0.939191 0.964487 0.968422 1.002237 1.027760 1.038153 1.064965 1.068120 1.079510 1.084010 1.095937 1.118556 1.127205 1.134875 1.148223 1.166612 1.181604 1.211693 1.266735 1.309210 1.344233 1.369470 1.446350 1.656604 1.729834 1.749124 1.753872 22.285759 22.373186 22.452110 22.511762 22.550559 22.569657 22.610471 22.613732 22.649387 22.659402 22.706228 22.775617 41.516680 41.528026 41.531342 41.541203</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">29.116394 29.116415 29.115725 29.117201 15.958315 15.959652 15.953934 15.953687 15.958638 15.955164 15.954892 15.953851 15.955132 15.954950 15.957388 15.957578 2.306249 2.480851 2.815569 2.800497 1.568046 1.562942 1.675303 1.662004 1.478554 1.650730 1.735275 1.576214 1.718458 1.570195 1.740974 1.602107 1.303906 1.371126 1.452362 1.624189 1.420225 1.456617 1.345133 1.270689 1.635599 1.408902 1.271313 1.435519 1.268618 1.487159 1.610912 2.155818 1.443609 1.613465 1.769059 2.138128 1.259684 1.683480 1.537928 2.300863 1.650363 2.264186 1.946658 1.666859 2.144954 1.760717 2.133738 2.410741 2.148623 1.976380 1.302114 1.621570 1.242785 1.275204 1.235542 1.599797 1.501444 1.120326 1.257341 1.100962 1.367058 1.245389 1.380690 1.557030 1.619309 1.488293 1.277320 1.626009 1.827731 1.615457 1.325213 1.231335 1.443792 1.596506 1.644045 1.383567 1.230332 1.332241 1.472401 1.566640 1.718513 1.477345 1.578539 1.525636 1.451300 1.754717 1.359103 1.815418 2.078048 2.141707 1.893441 2.377188 1.814702 1.726596 1.872892 2.133979 2.169289 1.743206 2.076988 2.195201 2.287549 2.126978 2.077203 2.643072 1.880191 2.131841 1.824020 1.903361 2.818050 2.508175 3.304260 2.238996 2.488252 2.345334 2.144455 2.362718 2.562259 2.609426 2.475153 2.436469 2.727042 2.585766 2.834407 2.739669 2.838231 2.758783 3.060790 2.767171 2.787284 2.879157 2.781992 2.977107 2.839518 2.961246 2.909075 2.777762 2.710027 2.656041 2.648709 2.646842 2.781058 2.773547 2.734777 2.778306 2.757342 2.821716 2.637272 3.055789 2.853038 2.788377 2.812547 2.962173 5.153037 5.181993 5.280558 5.518032 57.406621 57.405873 57.393321 57.413373 57.409229 57.404669 57.391986 57.397605 57.392884 57.375148 57.400495 57.384237 105.848291 105.845243 105.844118 105.838628</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.620167889588D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3829.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 18:38:05 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.288805 -0.253800 -0.247656 -0.216086 -0.177308 0.535429 -0.395445 -0.487995 0.201080 -0.447099 0.156620 -0.341501 -0.709646 -0.218949 0.286520 -0.779278 0.249833 0.224015 0.218897 0.286768 0.244872 0.255183 0.213961 0.224645 0.239304 0.238282 0.238720 0.248298 0.256172 0.244969</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-10.02108 -9.97408 -9.97344 -9.96171 -9.92038 -9.91809 -9.91773 -9.91124 -9.90523 -9.90181 -9.88766 -1.03192 -0.99872 -0.94839 -0.92310 -0.79395 -0.73707 -0.69498 -0.68805 -0.68136 -0.63583 -0.60827 -0.57166 -0.56215 -0.53320 -0.50538 -0.47764 -0.46845 -0.46282 -0.44840 -0.43291 -0.41477 -0.40781 -0.40508 -0.39694 -0.39348 -0.37204 -0.36461 -0.35930 -0.35780 -0.34927 -0.32761 -0.32624 -0.32469 -0.31845 -0.31392 -0.31258 -0.29695 -0.28796 -0.27696 -0.25389 -0.22500 -0.22267 -0.18859</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.04774 -0.04113 -0.03534 0.02338 0.04855 0.06052 0.06627 0.08993 0.09542 0.10005 0.10679 0.11805 0.11978 0.12522 0.13697 0.14269 0.15000 0.16257 0.16462 0.16885 0.17462 0.17545 0.17785 0.18182 0.19280 0.19701 0.20548 0.20674 0.22630 0.23148 0.24029 0.24244 0.24989 0.25724 0.26204 0.26833 0.27678 0.28329 0.29282 0.29592 0.31009 0.32242 0.32562 0.33889 0.35027 0.36587 0.37250 0.37552 0.37663 0.39169 0.39423 0.40293 0.40607 0.41921 0.41967 0.44349 0.44683 0.46413 0.47251 0.49138 0.49905 0.50746 0.52454 0.55151 0.57257 0.58974 0.61056 0.61356 0.63031 0.64806 0.67623 0.69549 0.73785 0.74826 0.75403 0.78211 0.80225 0.80777 0.82569 0.83568 0.84479 0.86759 0.88697 0.89075 0.90992 0.93478 0.93919 0.96449 0.96842 1.00224 1.02776 1.03815 1.06496 1.06812 1.07951 1.08401 1.09594 1.11856 1.12721 1.13488 1.14822 1.16661 1.18160 1.21169 1.26673 1.30921 1.34423 1.36947 1.44635 1.65660 1.72983 1.74912 1.75387 22.28576 22.37319 22.45211 22.51176 22.55056 22.56966 22.61047 22.61373 22.64939 22.65940 22.70623 22.77562 41.51668 41.52803 41.53134 41.54120</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="188">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                               size="188">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="188">1.13246 0.85923 0.95358 0.90757 1.19145 1.02773 1.18215 0.42181 0.21430 0.38030 1.13242 0.85925 0.95395 0.91002 0.96461 1.29540 1.14507 0.18202 0.44551 0.38060 1.13242 0.85925 0.95441 0.90963 1.03788 1.32472 1.04199 0.27536 0.46992 0.25519 1.13253 0.85917 0.97504 0.86041 1.06995 1.25620 1.05072 0.39255 0.43902 0.21888 1.17447 0.81391 0.74231 0.64494 0.86273 0.77496 0.90276 0.07526 0.02455 0.16916 1.17436 0.81400 0.75282 0.39018 0.88571 0.80282 0.90589 -0.17484 0.20574 -0.33704 1.17428 0.81423 0.72406 0.63950 0.92287 0.84656 0.89618 0.19236 0.06229 0.15333 1.17429 0.81403 0.74373 0.56688 0.89301 0.80647 0.94313 0.11621 0.23464 0.21148 1.17438 0.81391 0.77072 0.32187 0.88625 0.85901 0.81897 -0.04631 0.19834 0.00544 1.17439 0.81407 0.75147 0.56460 0.91243 0.77227 0.92598 0.13553 0.23210 0.14344 1.17439 0.81393 0.77249 0.33095 0.75130 0.84851 0.96052 -0.01535 0.19543 0.00747 1.17432 0.81414 0.74673 0.54102 0.90643 0.80377 0.92452 0.04294 0.24562 0.13004 1.17424 0.81439 0.72353 0.68895 0.92227 0.87850 0.90560 0.21889 0.16241 0.19596 1.17462 0.81399 0.77729 0.61968 0.83228 0.98694 0.67262 0.07700 0.19373 0.05580 1.17469 0.81404 0.81444 0.21791 0.73868 0.81702 0.86612 0.13291 0.07031 0.05259 1.17417 0.81433 0.72756 0.71332 0.92570 0.90115 0.91764 0.20805 0.18005 0.19315 0.51207 0.24259 0.51472 0.27013 0.51227 0.26585 0.51077 0.22896 0.51344 0.23164 0.51080 0.23700 0.51016 0.27819 0.51075 0.26916 0.50980 0.25642 0.51468 0.24441 0.51425 0.25207 0.50221 0.24860 0.50487 0.24862 0.50521 0.25092</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.270579 -0.268847 -0.260771 -0.254485 -0.185038 0.580347 -0.425654 -0.503880 0.197407 -0.426266 0.160353 -0.329542 -0.684728 -0.203944 0.301293 -0.755111 0.245345 0.215152 0.221879 0.260265 0.254927 0.252197 0.211649 0.220086 0.233785 0.240913 0.233684 0.249187 0.246508 0.243871</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.42043539e-01 1.74316087e-01 -6.81848401e-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">0.6152 0.4431 -1.7331</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8917</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.1996 -90.6241 -95.7527</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3633 1.7832 5.3378</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3259 -0.0987 -5.2272 -3.3633 1.7832 5.3378</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">54.9426 -30.9502 13.6580 -6.9759 -17.1563 -44.4931 12.0488 -4.5780 -15.9645 -9.8093</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3257.1293 -1238.3558 -640.4763 -42.5224 -72.1760 -50.4617 27.8466 81.7263 15.6040 -753.2061 -742.3569 -333.3440 70.2089 33.5512 -54.0546</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">-765.5966586</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.58E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.232E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9596602,-0.0733482,-3.8863121,-2.500556,1.3257867,3.9685192</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2420435 0.1743161 -0.6818484</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.46811391"
                        y3="-0.33879362"
                        z3="-0.64246162">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001205 -0.000013938 -0.000015372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000030314 -0.000002376 -0.000022896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000031842 -0.000003213 0.000005501</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006014 0.000010429 -0.000012672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001386 0.000024765 0.000014146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000001561 -0.000004437 -0.000034381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000001836 -0.000004291 -0.000006326</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011093 -0.000002199 0.000010373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014558 -0.000007888 0.000039440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000006900 0.000003819 0.000013402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000024540 0.000007437 -0.000013687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010548 0.000005151 0.000003140</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002057 0.000010709 -0.000004156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011004 0.000007623 0.000009300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011724 -0.000012161 0.000025776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000035891 -0.000008858 -0.000016006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000091 -0.000001487 -0.000002238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002487 -0.000014108 -0.000007401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001890 -0.000002896 -0.000003421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000415 0.000000028 -0.000004146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001787 0.000011406 0.000004408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002841 0.000008806 0.000005299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001929 0.000001624 -0.000013109</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001174 -0.000004302 -0.000015785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004135 -0.000000843 -0.000007349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000263 -0.000001720 0.000004403</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001935 -0.000004963 0.000009830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009352 -0.000003369 0.000016062</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010338 -0.000000623 0.000011551</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000013478 0.000001874 0.000006313</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.92359295"
                        y3="0.2055531"
                        z3="-1.63281721"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.8010524"
                        y3="-0.3773874"
                        z3="0.52396124"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.78937053"
                        y3="-1.5588286"
                        z3="1.32562421"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.79384998"
                        y3="0.76628001"
                        z3="0.15242446"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.31242463"
                        y3="0.451422"
                        z3="0.28651618"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.13761575"
                        y3="2.06039899"
                        z3="-0.60299926"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.54169996"
                        y3="0.50376744"
                        z3="-0.85733734"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.88617476"
                        y3="0.1956569"
                        z3="-0.66338752"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.21410678"
                        y3="0.09552348"
                        z3="1.55249651"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.40464754"
                        y3="-0.14806055"
                        z3="0.60490012"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.59139256"
                        y3="-0.20600375"
                        z3="1.73775655"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.62739669"
                        y3="3.31962328"
                        z3="0.13085618"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.1206104"
                        y3="-0.32437329"
                        z3="-0.92854458"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.88406294"
                        y3="-1.46290394"
                        z3="0.08021126"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.43239966"
                        y3="-2.51946461"
                        z3="-0.85559259"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.2589219"
                        y3="0.77061905"
                        z3="1.15560991"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.71580766"
                        y3="2.01953538"
                        z3="-1.62491279"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.23694845"
                        y3="2.10594803"
                        z3="-0.71581078"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.15815016"
                        y3="0.76189982"
                        z3="-1.84778014"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.46452566"
                        y3="0.02975778"
                        z3="2.40882521"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.9942487"
                        y3="-0.4776509"
                        z3="2.71634798"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.05561316"
                        y3="3.39171238"
                        z3="1.14830928"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.91461393"
                        y3="4.2327008"
                        z3="-0.42029856"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.52717571"
                        y3="3.31133457"
                        z3="0.22728903"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.96409883"
                        y3="0.3661062"
                        z3="-1.08445957"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.32772696"
                        y3="-1.34960625"
                        z3="-1.28844704"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.59167738"
                        y3="-3.08267427"
                        z3="-1.30063367"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.99992789"
                        y3="-2.05876653"
                        z3="-1.67969647"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.06695417"
                        y3="-3.22052652"
                        z3="-0.29344297"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h4-6,10H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,7,10,12,8,14,15,6,5,11,9,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OOOO1CC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s6;s3s9;s10s11;s7;s2s3;s1s4;s15;s5;s7;s7;s8;s10;s12;s13;s13;s13;s14;s14;s16;s16;s16;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000221654</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.46811"
                        y3="-0.33879"
                        z3="-0.64246"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.92359"
                        y3="0.20555"
                        z3="-1.63282"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.80105"
                        y3="-0.37739"
                        z3="0.52396"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.78937"
                        y3="-1.55883"
                        z3="1.32562"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.79385"
                        y3="0.76628"
                        z3="0.15242"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.31243"
                        y3="0.45142"
                        z3="0.28652"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.13762"
                        y3="2.0604"
                        z3="-0.6030"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.5417"
                        y3="0.50377"
                        z3="-0.85734"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.88618"
                        y3="0.19566"
                        z3="-0.66339"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.21411"
                        y3="0.09552"
                        z3="1.5525"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.40465"
                        y3="-0.14806"
                        z3="0.6049"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.59139"
                        y3="-0.2060"
                        z3="1.73776"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.6274"
                        y3="3.31962"
                        z3="0.13086"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.12061"
                        y3="-0.32437"
                        z3="-0.92855"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.88406"
                        y3="-1.4629"
                        z3="0.08021"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4324"
                        y3="-2.51947"
                        z3="-0.85559"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.25892"
                        y3="0.77062"
                        z3="1.15561"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.71581"
                        y3="2.01953"
                        z3="-1.62491"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.23695"
                        y3="2.10595"
                        z3="-0.71581"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.15815"
                        y3="0.7619"
                        z3="-1.84778"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.46453"
                        y3="0.02976"
                        z3="2.40883"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.99425"
                        y3="-0.47765"
                        z3="2.71635"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.05561"
                        y3="3.39171"
                        z3="1.14831"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.91461"
                        y3="4.2327"
                        z3="-0.4203"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.52718"
                        y3="3.31134"
                        z3="0.22729"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.9641"
                        y3="0.36611"
                        z3="-1.08446"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.32773"
                        y3="-1.34961"
                        z3="-1.28845"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.59168"
                        y3="-3.08267"
                        z3="-1.30063"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.99993"
                        y3="-2.05877"
                        z3="-1.6797"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.06695"
                        y3="-3.22053"
                        z3="-0.29344"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <formula concise="C12H14O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</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/C12H14O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h4-6,10H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,7,10,12,8,14,15,6,5,11,9,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OOOO1CC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s6;s3s9;s10s11;s7;s2s3;s1s4;s15;s5;s7;s7;s8;s10;s12;s13;s13;s13;s14;s14;s16;s16;s16;/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-7407.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=000221654-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">000221654</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000186 0.000041 0.140640 0.031609</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">-4.764637e-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">1087.4919920932</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">188</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">59</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.468114"
                                 y3="-0.338794"
                                 z3="-0.642462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.923593"
                                 y3="0.205553"
                                 z3="-1.632817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.801052"
                                 y3="-0.377387"
                                 z3="0.523961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.789371"
                                 y3="-1.558829"
                                 z3="1.325624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.79385"
                                 y3="0.76628"
                                 z3="0.152424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.312425"
                                 y3="0.451422"
                                 z3="0.286516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.137616"
                                 y3="2.060399"
                                 z3="-0.602999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.5417"
                                 y3="0.503767"
                                 z3="-0.857337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.886175"
                                 y3="0.195657"
                                 z3="-0.663388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.214107"
                                 y3="0.095523"
                                 z3="1.552497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.404648"
                                 y3="-0.148061"
                                 z3="0.6049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.591393"
                                 y3="-0.206004"
                                 z3="1.737757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.627397"
                                 y3="3.319623"
                                 z3="0.130856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.12061"
                                 y3="-0.324373"
                                 z3="-0.928545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.884063"
                                 y3="-1.462904"
                                 z3="0.080211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4324"
                                 y3="-2.519465"
                                 z3="-0.855593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.258922"
                                 y3="0.770619"
                                 z3="1.15561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.715808"
                                 y3="2.019535"
                                 z3="-1.624913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.236948"
                                 y3="2.105948"
                                 z3="-0.715811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.15815"
                                 y3="0.7619"
                                 z3="-1.84778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.464526"
                                 y3="0.029758"
                                 z3="2.408825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.994249"
                                 y3="-0.477651"
                                 z3="2.716348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.055613"
                                 y3="3.391712"
                                 z3="1.148309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.914614"
                                 y3="4.232701"
                                 z3="-0.420299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.527176"
                                 y3="3.311335"
                                 z3="0.227289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.964099"
                                 y3="0.366106"
                                 z3="-1.08446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.327727"
                                 y3="-1.349606"
                                 z3="-1.288447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.591677"
                                 y3="-3.082674"
                                 z3="-1.300634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.999928"
                                 y3="-2.058767"
                                 z3="-1.679696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.066954"
                                 y3="-3.220527"
                                 z3="-0.293443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h4-6,10H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,7,10,12,8,14,15,6,5,11,9,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OOOO1CC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s6;s3s9;s10s11;s7;s2s3;s1s4;s15;s5;s7;s7;s8;s10;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 5.508867 0.000000 6.376870 2.400301 0.000000 2.337745 6.671085 6.743304 0.000000 1.519100 5.075014 5.722669 2.788116 0.000000 2.476779 3.770425 4.202856 3.355014 1.520439 0.000000 2.422171 5.487879 6.517716 4.152491 1.537395 2.590630 0.000000 3.132900 2.522640 3.647985 4.485048 2.557992 1.428520 3.109104 0.000000 4.387016 1.419904 2.324851 5.375418 3.812315 2.408646 4.435291 1.392897 0.000000 3.492962 4.183258 3.761343 3.436456 2.538112 1.416548 3.746665 2.466025 2.777766 0.000000 5.033498 2.324161 1.417422 5.430243 4.320664 2.800577 5.193118 2.456337 1.412625 2.399113 0.000000 4.707725 3.647589 2.526908 4.603377 3.862446 2.482505 4.951891 2.887931 2.452290 1.422026 1.395746 0.000000 3.832602 5.789601 6.579550 5.155284 2.558854 3.159107 1.544186 3.689248 4.768142 3.975804 5.339189 5.037141 0.000000 6.594948 1.486496 1.488187 7.372449 6.110553 4.661548 6.705111 3.674164 2.309424 4.646789 2.308044 3.676971 6.887715 0.000000 1.399605 6.280691 6.787196 1.252686 2.482547 3.212558 3.665736 4.059882 5.104795 3.767622 5.474904 4.935277 4.945133 7.167935 0.000000 2.393867 6.959055 7.669061 2.468606 3.807501 4.456997 4.766070 4.993336 5.974619 5.092551 6.467436 6.108687 6.190805 7.865857 1.514174 0.000000 2.123116 5.912114 6.200015 2.395122 1.105754 2.155472 2.184251 3.459284 4.563021 2.594060 4.784991 4.014675 2.818930 6.800084 2.556542 4.030712 0.000000 2.663248 4.981429 6.387381 4.760556 2.176158 2.842890 1.106300 2.825432 4.150342 4.185968 5.162238 5.215185 2.186497 6.327923 4.049648 4.913356 3.096138 0.000000 2.563835 6.511887 7.565542 4.218812 2.151993 3.506416 1.106043 4.106725 5.467938 4.593126 6.217109 5.888802 2.186437 7.751476 3.673538 4.631650 2.498370 1.774204 0.000000 3.092181 2.829029 4.493758 4.913670 2.794842 2.207500 2.916525 1.093033 2.170135 3.465411 3.448249 3.980842 3.693931 4.210234 4.233434 4.964256 3.855213 2.267826 3.822893 0.000000 3.668862 5.276848 4.681200 3.016925 2.720462 2.169131 3.999227 3.450361 3.871926 1.094607 3.393807 2.175481 4.167088 5.682158 3.674866 5.095414 2.310688 4.668615 4.664787 4.363765 0.000000 5.586911 4.499520 2.842736 5.097654 4.740334 3.476781 5.876399 3.980490 3.447846 2.202722 2.176067 1.092577 5.849819 4.222576 5.631862 6.810014 4.699313 6.232737 6.769056 5.073363 2.529349 0.000000 4.158569 6.532899 6.992599 5.007764 2.820142 3.525152 2.201408 4.371370 5.388386 4.022420 5.720071 5.156710 1.106244 7.501223 5.039292 6.391649 2.628976 3.112732 2.554151 4.559957 3.927237 5.816537 0.000000 4.610237 6.410645 7.403606 6.111896 3.515490 4.167093 2.191348 4.486583 5.550028 5.053674 6.236837 6.054039 1.104526 7.579523 5.799160 6.934328 3.819430 2.527592 2.521700 4.287250 5.269860 6.877876 1.785406 0.000000 4.224589 5.001368 5.694580 5.481091 2.843831 2.868576 2.201757 3.193955 4.040423 3.556279 4.550341 4.375102 1.104470 6.013006 5.326341 6.603877 3.211847 2.551910 3.112115 3.357857 3.941037 5.187428 1.786297 1.786972 0.000000 7.478639 2.118994 2.119547 8.344470 6.881853 5.452390 7.316884 4.430367 3.111265 5.439594 3.109517 4.434790 7.324485 1.101156 8.142198 8.881447 7.573214 6.902686 8.391670 4.882259 6.464220 4.896741 7.963410 7.918861 6.367822 0.000000 6.900905 2.123371 2.123068 7.584868 6.635268 5.220653 7.341569 4.237316 2.956301 5.203963 2.954100 4.237129 7.699326 1.106133 7.341388 7.859739 7.338441 6.927383 8.336251 4.707089 6.207911 4.716334 8.316544 8.419184 6.898689 1.841263 0.000000 2.824418 6.429696 7.177375 3.042765 4.190746 4.494871 5.209997 4.783004 5.586116 5.110158 6.099695 5.916513 6.630868 7.266462 2.148459 1.105478 4.581673 5.186988 5.261197 4.758326 5.288865 6.629706 6.942792 7.399197 6.890578 8.308463 7.133150 0.000000 2.525988 7.284537 8.278794 3.278313 4.025461 4.874907 4.647043 5.279132 6.384475 5.731154 7.063198 6.809889 6.150941 8.337595 2.167367 1.101579 4.367549 4.674693 4.342357 5.027328 5.794567 7.599690 6.440939 6.746642 6.673424 9.305272 8.366948 1.781922 0.000000 3.313984 7.899348 8.405779 2.648554 4.610903 5.283564 5.630839 5.952145 6.873639 5.721116 7.220021 6.725326 6.993213 8.707885 2.151299 1.100072 4.614974 5.895672 5.407277 6.010590 5.553746 7.302081 7.060159 7.758819 7.447578 9.749337 8.658005 1.791614 1.809938 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14O4</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="-2.397679"
                                 y3="-0.210907"
                                 z3="-0.710219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.045458"
                                 y3="0.040948"
                                 z3="-1.520436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.817969"
                                 y3="-0.703927"
                                 z3="0.626616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.854444"
                                 y3="-1.505611"
                                 z3="1.181913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.681566"
                                 y3="0.808019"
                                 z3="0.159628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.227243"
                                 y3="0.393892"
                                 z3="0.318304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.921299"
                                 y3="2.157601"
                                 z3="-0.536605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.663565"
                                 y3="0.449628"
                                 z3="-0.797055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.979823"
                                 y3="0.047866"
                                 z3="-0.582086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.236814"
                                 y3="-0.05774"
                                 z3="1.57818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.436519"
                                 y3="-0.391231"
                                 z3="0.680504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.58648"
                                 y3="-0.454576"
                                 z3="1.785732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.357444"
                                 y3="3.343603"
                                 z3="0.275786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.185102"
                                 y3="-0.598248"
                                 z3="-0.811698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.904354"
                                 y3="-1.34141"
                                 z3="-0.058962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.487477"
                                 y3="-2.312851"
                                 z3="-1.063449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.176389"
                                 y3="0.791284"
                                 z3="1.148346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.471307"
                                 y3="2.141605"
                                 z3="-1.547125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.011702"
                                 y3="2.278099"
                                 z3="-0.677439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.327573"
                                 y3="0.780932"
                                 z3="-1.78299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.470826"
                                 y3="-0.123481"
                                 z3="2.410701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.941266"
                                 y3="-0.799973"
                                 z3="2.759669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.811765"
                                 y3="3.391351"
                                 z3="1.283302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.570589"
                                 y3="4.299547"
                                 z3="-0.234818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.263349"
                                 y3="3.261012"
                                 z3="0.402236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.073981"
                                 y3="0.044547"
                                 z3="-0.907886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.339693"
                                 y3="-1.615123"
                                 z3="-1.218633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.669668"
                                 y3="-2.904944"
                                 z3="-1.513666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.999682"
                                 y3="-1.776387"
                                 z3="-1.877899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.181177"
                                 y3="-2.999811"
                                 z3="-0.556472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h4-6,10H,3,7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,7,10,12,8,14,15,6,5,11,9,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OOOO1CC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s6;s3s9;s10s11;s7;s2s3;s1s4;s15;s5;s7;s7;s8;s10;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7957519 0.3071213 0.2737985</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= 7750 NPrTT= 39718 LenC2= 7051 LenP2D= 23461.</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= 188 RedAO= T EigKep= 4.99D-04 NBF= 188</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188</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= 185 185 185 185 185 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-765.291947263693</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.250470371290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041476892402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.462380678197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211910306907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.470875724040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008495045842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.572018643811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.101142919771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.595252548897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023233905086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596136185327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000883636430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596494481481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000358296154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596511747056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017265574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596652700889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000140953833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596651908257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000792632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596653139559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001231301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596653121327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000018232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596653173117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596653177379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596653177482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596653177504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-765.596653177538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-765.596653178</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">7.620168495043e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.963764740844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.348659246069e+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=161327011.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      127210 IEndB=      127210 NGot=   939524096 MDV=   781572626</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   781572626 LenY=   781536841</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=  17766 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523604 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=161208713.</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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 8.18D-15 1.08D-09 XBig12= 3.04D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 8.18D-15 1.08D-09 XBig12= 1.09D+02 1.86D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.18D-15 1.08D-09 XBig12= 7.21D-01 8.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.18D-15 1.08D-09 XBig12= 6.37D-04 2.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.18D-15 1.08D-09 XBig12= 5.08D-08 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.18D-15 1.08D-09 XBig12= 4.56D-12 2.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.18D-15 1.08D-09 XBig12= 1.02D-15 2.30D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 430 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 140.99 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">178.896 -7.620 114.706 -5.216 -5.756 129.367</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">302.349 -25.223 169.804 -15.847 -34.008 284.821</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1688.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Dec  4 18:45:17 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="59">-18.81468 -18.81386 -18.79828 -18.75571 -10.02621 -10.02108 -9.97408 -9.97344 -9.96172 -9.92037 -9.91808 -9.91772 -9.91123 -9.90523 -9.90181 -9.88766 -1.03191 -0.99873 -0.94839 -0.92311 -0.79394 -0.73707 -0.69497 -0.68804 -0.68137 -0.63583 -0.60827 -0.57166 -0.56215 -0.53320 -0.50538 -0.47764 -0.46844 -0.46281 -0.44840 -0.43291 -0.41477 -0.40781 -0.40508 -0.39694 -0.39348 -0.37204 -0.36461 -0.35930 -0.35780 -0.34927 -0.32762 -0.32624 -0.32470 -0.31845 -0.31392 -0.31257 -0.29695 -0.28797 -0.27695 -0.25390 -0.22499 -0.22267 -0.18859</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.04773 -0.04114 -0.03534 0.02338 0.04857 0.06051 0.06627 0.08992 0.09541 0.10006 0.10679 0.11804 0.11978 0.12522 0.13696 0.14269 0.14998 0.16256 0.16461 0.16884 0.17461 0.17544 0.17785 0.18181 0.19279 0.19701 0.20547 0.20674 0.22628 0.23150 0.24028 0.24245 0.24988 0.25723 0.26204 0.26833 0.27677 0.28329 0.29277 0.29593 0.31008 0.32242 0.32564 0.33890 0.35028 0.36589 0.37251 0.37550 0.37662 0.39165 0.39427 0.40292 0.40606 0.41922 0.41968 0.44349 0.44686 0.46409 0.47250 0.49138 0.49904 0.50748 0.52457 0.55150 0.57256 0.58976 0.61058 0.61357 0.63039 0.64808 0.67621 0.69550 0.73781 0.74825 0.75401 0.78212 0.80227 0.80775 0.82570 0.83568 0.84480 0.86761 0.88695 0.89075 0.90991 0.93478 0.93917 0.96448 0.96841 1.00222 1.02776 1.03813 1.06495 1.06810 1.07952 1.08401 1.09594 1.11856 1.12720 1.13488 1.14822 1.16659 1.18160 1.21170 1.26674 1.30921 1.34423 1.36947 1.44634 1.65659 1.72981 1.74913 1.75389 22.28576 22.37318 22.45211 22.51176 22.55056 22.56966 22.61047 22.61373 22.64939 22.65940 22.70623 22.77562 41.51668 41.52803 41.53134 41.54121</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.270501 -0.268887 -0.260826 -0.254423 -0.184957 0.580305 -0.425670 -0.503714 0.197534 -0.426464 0.160368 -0.329582 -0.684726 -0.203812 0.301038 -0.755082 0.245315 0.215168 0.221891 0.260251 0.254925 0.252208 0.211655 0.220091 0.233784 0.240881 0.233657 0.249196 0.246507 0.243870</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.270501 -0.268887 -0.260826 -0.254423 0.060358 0.580305 0.011389 -0.243463 0.197534 -0.171538 0.160368 -0.077375 -0.019195 0.270726 0.301038 -0.015509</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.73175103e-01 1.92839090e-01 -6.64788489e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.78896283e+02 -7.62021346e+00 1.14705694e+02 -5.21607718e+00 -5.75595246e+00 1.29366843e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.7028 -4.9611 -0.0005 0.0002 0.0006 3.7829 16.1405 32.4678 40.1427</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">14.6637 32.2748 40.0733 57.0721 68.3272 72.1753 109.0094 147.6998 172.0392 197.8390 223.5449 249.4662 267.6525 313.5879 339.7625 387.6346 417.0049 456.9558 485.4749 536.0687 565.3047 582.5719 604.7079 647.0882 676.9941 718.1218 732.7785 776.7342 805.7112 814.4912 837.0262 840.5942 878.1853 880.5882 909.1600 934.4551 942.3248 975.5256 993.1079 1041.9523 1042.8211 1060.1163 1069.6446 1084.7110 1113.4537 1125.2733 1153.5621 1190.1544 1200.1482 1240.1594 1248.8120 1263.6458 1280.5261 1332.7013 1343.5663 1365.1205 1381.1865 1392.7711 1417.4268 1442.6990 1452.4178 1455.5758 1473.4601 1476.5015 1478.0763 1485.9604 1487.9096 1610.8055 1629.2943 1642.5642 2982.8056 2999.3152 3002.4121 3005.1441 3029.2743 3052.5269 3079.2640 3087.8046 3098.3326 3103.5230 3140.1008 3152.6524 3172.7235 3183.9570</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.7083 1.4141 3.0348 3.0859 2.4942 2.8596 3.9219 2.4723 3.1063 4.2711 3.2972 1.7087 6.0709 3.7412 4.8977 4.6457 3.1724 4.1622 3.6042 3.7644 3.8233 4.6994 5.4012 4.7315 9.0304 3.3684 3.4143 4.8627 1.8253 1.5689 5.8988 3.0298 3.2302 1.6435 3.7072 1.5859 1.8740 5.1468 1.8379 1.6538 2.1261 3.2725 1.4884 1.8981 1.7972 1.0608 1.6917 1.8652 3.2384 1.2814 3.4023 1.3904 1.2318 1.5164 1.9222 1.2889 1.2428 1.2188 2.5378 4.2242 1.0591 1.0534 1.0711 2.0162 1.0514 1.3137 1.1324 7.7778 8.3171 9.5909 1.0361 1.0608 1.0594 1.0379 1.0868 1.0992 1.0999 1.1003 1.0947 1.1120 1.1021 1.0901 1.0926 1.0961</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0006 0.0009 0.0029 0.0059 0.0069 0.0088 0.0275 0.0318 0.0542 0.0985 0.0971 0.0627 0.2562 0.2168 0.3331 0.4113 0.3250 0.5121 0.5005 0.6374 0.7199 0.9397 1.1637 1.1673 2.4385 1.0235 1.0802 1.7285 0.6981 0.6132 2.4350 1.2614 1.4677 0.7509 1.8054 0.8159 0.9804 2.8858 1.0680 1.0578 1.3622 2.1669 1.0034 1.3158 1.3128 0.7914 1.3263 1.5566 2.7482 1.1611 3.1262 1.3081 1.1900 1.5868 2.0444 1.4152 1.3969 1.3930 3.0041 5.1802 1.3163 1.3149 1.3701 2.5897 1.3534 1.7091 1.4771 11.8903 13.0083 15.2459 5.4311 5.6223 5.6268 5.5225 5.8760 6.0347 6.1445 6.1811 6.1916 6.3107 6.4028 6.3835 6.4802 6.5468</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.1742 1.4026 1.0052 1.9622 14.1673 1.9958 2.9904 0.3606 0.3612 5.9989 0.4613 3.1031 2.4353 2.9135 0.0359 6.6089 5.9521 6.3281 8.1506 7.7615 6.3655 4.2597 5.9409 9.6662 0.4495 4.5951 4.2612 19.9804 30.8367 36.2895 37.1629 1.5872 73.4187 12.4662 58.3230 14.0449 52.0688 134.3252 58.3492 9.1595 3.7372 15.1850 7.1439 9.0321 1.9062 0.5797 6.1490 19.4309 368.9943 6.1202 170.4398 27.3489 14.7484 2.1503 46.0475 4.2403 53.8753 14.7037 2.1187 73.4307 21.5227 22.1864 5.0767 61.5743 17.9364 31.8804 17.0211 6.0071 2.8847 156.0737 29.9862 21.7878 122.7988 3.1778 7.3877 12.0313 44.8815 55.4131 10.5927 31.3319 9.9308 3.8339 2.0557 3.1773</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">222.08921</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">2267.96963 5876.31357 6591.49519</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99996 -0.00657 0.0059 0.00633 0.99919 0.03976 -0.00616 -0.03972 0.99919</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.79575 0.30712 0.27380</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">620722.2</scalar>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.236421</scalar>
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.253423</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.189814</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-765.360233</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-765.344174</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-765.343230</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-765.406840</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">158.433</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">58.559</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">133.877</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.096</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.841</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">156.655</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">52.598</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">58.940</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.556</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.201</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.093</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.286</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.617</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.905</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.702</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.877</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.413</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.153</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.648</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.756</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.775</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.842</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.525709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.026001</scalar>
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                  </module>
               </property>
               <property>
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                             dataType="xsd:string"
                             dictRef="g:irspectrum">000221654</scalar>
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               <property dictRef="cc:forces">
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               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8914</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.9595 2.1241 5.4597</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.8512 -0.2412 -4.6100 -3.9595 2.1241 5.4597</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">38.7267 -10.6485 8.5690 -10.5782 -13.7521 -46.7606 1.4632 -2.0610 -18.0434 -8.9915</array>
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                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O4/c1-3-10(16-8(2)13)9-4-5-11-12(6-9)15-7-14-11/h4-6,10H,3,7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,16,7,10,12,8,14,15,6,5,11,9,4,3,2,1/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:30OOOO1CC3CC3C3C3C3C3CCC3CHHHHHHHHHHHHHH/rB:;;;s1;s5;s5;s6;s2s8;s6;s3s9;s10s11;s7;s2s3;s1s4;s15;s5;s7;s7;s8;s10;s12;s13;s13;s13;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
