<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070372</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.9784"
                        y3="-0.0671"
                        z3="0.0513"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.6061"
                        y3="-2.4258"
                        z3="0.5267"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.5960"
                        y3="2.3314"
                        z3="-0.0253"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.7435"
                        y3="-0.0623"
                        z3="-0.1945"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.9262"
                        y3="-0.3063"
                        z3="-1.5330"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.1315"
                        y3="-0.0071"
                        z3="0.6466"/>
                  <atom elementType="C" id="a7" x3="0.4440" y3="1.1828" z3="0.4077"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.4386"
                        y3="-1.2171"
                        z3="0.6864"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.6294"
                        y3="-0.0472"
                        z3="0.2487"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9419"
                        y3="-1.2371"
                        z3="0.4874"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.9365"
                        y3="1.1627"
                        z3="0.2089"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6073"
                        y3="0.0144"
                        z3="0.8599"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.4053"
                        y3="-0.1364"
                        z3="-0.4203"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4567"
                        y3="0.4272"
                        z3="-1.1975"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.7379"
                        y3="-3.1355"
                        z3="-0.7034"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8133"
                        y3="3.5235"
                        z3="-0.0498"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.0358"
                        y3="2.0917"
                        z3="0.3849"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.9697"
                        y3="-2.1479"
                        z3="0.8707"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.8977"
                        y3="-0.7964"
                        z3="1.5392"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.9012"
                        y3="0.9567"
                        z3="1.3379"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.3434"
                        y3="-0.1522"
                        z3="-1.4714"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.7165"
                        y3="0.3163"
                        z3="-1.9977"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.7550"
                        y3="1.4745"
                        z3="-1.0968"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.7528"
                        y3="-3.3993"
                        z3="-1.1010"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.2915"
                        y3="-2.5402"
                        z3="-1.4362"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2947"
                        y3="-4.0564"
                        z3="-0.5094"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.0858"
                        y3="3.5122"
                        z3="-0.8687"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.3470"
                        y3="3.7209"
                        z3="0.9214"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.4990"
                        y3="4.3542"
                        z3="-0.2468"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.2596"
                        y3="-0.1605"
                        z3="-1.0229"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.1146999999999</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/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5,12H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,8,7,12,6,10,11,13,9,4,5,2,3,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s8s9;s3s7s9;s6;s4s5s12;s1;s2;s3;s7;s8;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/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-32420.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=000070372.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070372</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 16 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 15.9949146 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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 12 12 12 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 14 10 15 11 16 13 30 13 7 8 12 11 17 10 18 10 11 13 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.3635 1.4257 1.3622 1.4263 1.3622 1.4263 1.3591 0.9809 1.2233 1.3948 1.3949 1.4913 1.3949 1.0848 1.3949 1.0874 1.3948 1.3948 1.5161 1.0969 1.0967 1.0941 1.0957 1.0936 1.0946 1.0945 1.0935 1.0954 1.0953 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">9 10 11 13 7 7 8 6 6 11 6 6 10 1 1 10 2 2 8 3 3 7 6 6 6 13 13 19 4 4 5 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">14 15 16 30 8 12 12 11 17 17 10 18 18 10 11 11 8 9 9 7 9 9 13 19 20 19 20 20 5 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.9791 117.0251 117.0226 111.8553 120.0024 119.9977 119.9998 119.9948 116.7081 123.2969 119.9978 120.3142 119.688 119.9985 120.0003 120.001 119.402 120.5986 119.9992 119.4249 120.5702 120.0048 113.4959 109.8719 109.8723 108.0633 108.2067 107.1118 122.9762 111.8725 125.1512 107.9133 112.2082 110.0526 108.1244 108.0079 110.3927 110.4901 110.7051 108.2462 110.0661 108.6475 108.6205 111.6332 111.656 107.0681 112.4569 106.8105 106.8219</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">14 14 9 9 9 15 15 10 10 10 16 16 11 11 11 30 30 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 17 17 6 6 18 18 1 1 11 11 1 1 10 10 6 6 19 19 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">9 9 14 14 14 10 10 15 15 15 11 11 16 16 16 13 13 7 7 7 7 8 8 8 8 12 12 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">10 11 21 22 23 8 9 24 25 26 7 9 27 28 29 5 12 11 17 11 17 10 18 10 18 13 19 20 13 19 20 3 9 3 9 2 9 2 9 2 8 2 8 3 7 3 7 4 5 4 5 4 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">-119.8559 59.9979 146.3984 27.3797 -95.9655 -89.8936 90.0045 61.5096 -60.686 -179.6345 -0.1019 -179.9993 63.5107 -63.3316 -179.9235 0.0264 179.962 0.0147 -179.8075 -179.9661 0.2117 -0.0059 179.9039 179.9749 -0.1154 -90.0242 148.869 31.2675 89.9951 -31.1117 -148.7132 -179.9121 -0.0141 -0.1022 179.7958 179.8953 -0.0034 -0.015 -179.9138 -0.0398 179.8578 -179.8935 0.004 0.0478 -179.849 179.9016 0.0048 177.7056 -2.3604 -60.1775 119.7564 55.4853 -124.5808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">142</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= 7063 LenP2D= 23385.</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= 3.12D-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 31 out of a maximum of 142</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">0.00099 0.00206 0.00211 0.00796 0.01088 0.01375 0.01497 0.01720 0.02120 0.02146 0.02174 0.02176 0.02197 0.02225 0.02232 0.02252 0.02376 0.02632 0.04409 0.05508 0.06808 0.09571 0.10101 0.10182 0.10213 0.10721 0.10775 0.10848 0.13433 0.14014 0.15702 0.15859 0.15896 0.16013 0.16018 0.16027 0.16050 0.16107 0.16194 0.16304 0.16452 0.20385 0.22551 0.23547 0.23665 0.24408 0.24811 0.25016 0.25216 0.27080 0.28192 0.28867 0.31561 0.33682 0.33851 0.34044 0.34166 0.34196 0.34217 0.34261 0.34373 0.34439 0.34519 0.34843 0.35133 0.35215 0.36053 0.36951 0.38611 0.40500 0.41153 0.42452 0.44437 0.45525 0.46918 0.47561 0.47717 0.49602 0.51366 0.51989 0.54677 0.55848 0.66148 0.91197</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.06222658D-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">0.00110343 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000067 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="132">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="132">2.66521 2.79437 2.64539 2.78328 2.65678 2.77081 2.64750 1.88320 2.36580 2.67941 2.65376 2.89373 2.66374 2.06603 2.68432 2.06738 2.68829 2.70538 2.87240 2.07910 2.09157 2.08064 2.09499 2.08243 2.09217 2.08000 2.08165 2.09156 2.09116 2.07871 2.03772 2.11423 2.04819 1.90684 2.09216 2.09893 2.09196 2.08722 2.08122 2.11473 2.10946 2.12291 2.05075 2.08691 2.12583 2.06517 1.98680 2.20032 2.09526 2.15674 2.00924 2.11698 1.95812 1.92665 1.91233 1.90554 1.86569 1.89354 2.12734 1.94694 2.20890 1.83475 1.92834 1.92974 1.91926 1.92814 1.92206 1.93801 1.94220 1.81953 1.91140 1.91452 1.93677 1.94443 1.93811 1.83337 1.91191 1.91776 1.91698 -2.15304 1.10056 3.12063 1.05083 -1.08150 -2.74002 0.44506 0.87278 -1.26125 2.93312 -0.05191 3.06700 1.10077 -1.03555 -3.10688 -0.02058 3.11721 0.01242 -3.12429 -3.11118 0.03529 -0.00079 3.12816 3.12288 -0.03135 -0.96776 -3.09733 1.10157 2.19182 0.06225 -2.02204 3.10559 -0.01197 -0.04098 3.12465 -3.11251 -0.01152 0.04123 -3.14097 0.07402 -3.02162 3.10748 0.01184 -0.08873 3.03074 -3.11966 -0.00018 -1.92281 1.21476 0.21874 -2.92688 2.26372 -0.88190</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="132">-0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="132">0.00000 0.00000 0.00001 -0.00007 0.00004 0.00009 0.00005 0.00001 0.00001 -0.00003 -0.00002 0.00014 0.00000 0.00001 0.00003 -0.00001 -0.00003 -0.00002 -0.00014 0.00001 -0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00009 0.00019 -0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00003 0.00011 -0.00008 0.00000 0.00004 -0.00004 0.00015 -0.00013 -0.00001 -0.00016 0.00017 -0.00001 0.00003 -0.00006 0.00003 -0.00024 -0.00016 0.00004 0.00017 0.00014 0.00007 -0.00003 0.00007 -0.00004 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00002 0.00006 -0.00001 -0.00002 -0.00005 -0.00002 -0.00002 -0.00004 -0.00005 0.00010 0.00000 0.00001 0.00070 0.00063 -0.00053 -0.00055 -0.00055 -0.00140 -0.00155 0.00057 0.00052 0.00052 -0.00010 -0.00004 -0.00013 -0.00021 -0.00017 -0.00011 -0.00027 -0.00004 -0.00035 -0.00008 -0.00039 -0.00005 -0.00005 -0.00001 -0.00001 -0.00026 -0.00019 -0.00020 -0.00030 -0.00023 -0.00024 0.00015 0.00008 0.00047 0.00040 -0.00005 0.00010 -0.00005 0.00009 0.00003 -0.00012 0.00009 -0.00006 -0.00001 0.00005 -0.00010 -0.00003 0.00102 0.00084 0.00077 0.00060 0.00102 0.00084</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="132">-0.00002 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 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 0.00005 0.00009 0.00000 -0.00006 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00001 -0.00004 0.00000 -0.00001 0.00005 -0.00008 0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00003 -0.00003 -0.00004 0.00002 -0.00003 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00023 -0.00026 -0.00085 -0.00085 -0.00083 -0.00095 -0.00082 0.00058 0.00058 0.00056 0.00007 0.00006 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00005 0.00001 0.00002 0.00004 -0.00002 0.00006 0.00000 -0.00022 -0.00021 -0.00020 -0.00024 -0.00024 -0.00022 -0.00006 -0.00005 -0.00008 -0.00006 0.00002 -0.00009 0.00008 -0.00004 -0.00009 0.00004 -0.00006 0.00008 0.00004 0.00003 0.00001 -0.00001 0.00009 0.00011 0.00012 0.00014 0.00008 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="132">-0.00002 -0.00003 -0.00002 -0.00008 0.00004 0.00009 0.00005 -0.00002 0.00000 -0.00004 -0.00001 0.00014 0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00014 0.00001 -0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00004 0.00028 -0.00002 -0.00011 0.00002 0.00001 -0.00003 -0.00004 0.00009 -0.00006 0.00001 0.00003 -0.00005 0.00013 -0.00011 -0.00001 -0.00019 0.00022 -0.00002 0.00002 -0.00006 0.00004 -0.00020 -0.00014 0.00003 0.00013 0.00014 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00006 -0.00005 0.00000 0.00002 -0.00003 -0.00001 0.00008 -0.00003 -0.00001 -0.00004 0.00000 -0.00003 -0.00004 -0.00004 0.00009 -0.00001 0.00001 0.00047 0.00037 -0.00138 -0.00141 -0.00138 -0.00235 -0.00237 0.00115 0.00111 0.00108 -0.00004 0.00002 -0.00012 -0.00019 -0.00016 -0.00013 -0.00028 -0.00001 -0.00031 -0.00007 -0.00037 -0.00001 -0.00007 0.00006 0.00000 -0.00047 -0.00040 -0.00040 -0.00054 -0.00047 -0.00047 0.00009 0.00003 0.00039 0.00034 -0.00002 0.00000 0.00003 0.00006 -0.00006 -0.00008 0.00004 0.00002 0.00002 0.00008 -0.00009 -0.00004 0.00111 0.00095 0.00089 0.00074 0.00110 0.00095</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="132">2.66520 2.79435 2.64537 2.78320 2.65681 2.77091 2.64755 1.88319 2.36581 2.67937 2.65374 2.89387 2.66375 2.06603 2.68435 2.06737 2.68828 2.70536 2.87226 2.07911 2.09151 2.08064 2.09498 2.08244 2.09216 2.07999 2.08166 2.09154 2.09114 2.07871 2.03768 2.11452 2.04817 1.90674 2.09217 2.09894 2.09193 2.08718 2.08132 2.11468 2.10947 2.12295 2.05070 2.08704 2.12572 2.06517 1.98660 2.20054 2.09524 2.15676 2.00918 2.11702 1.95792 1.92651 1.91236 1.90567 1.86583 1.89359 2.12736 1.94692 2.20889 1.83474 1.92840 1.92970 1.91925 1.92816 1.92203 1.93800 1.94229 1.81949 1.91138 1.91448 1.93677 1.94441 1.93807 1.83333 1.91200 1.91775 1.91699 -2.15257 1.10093 3.11925 1.04942 -1.08289 -2.74237 0.44268 0.87392 -1.26014 2.93421 -0.05194 3.06702 1.10066 -1.03574 -3.10703 -0.02071 3.11693 0.01241 -3.12460 -3.11125 0.03492 -0.00080 3.12809 3.12294 -0.03136 -0.96824 -3.09773 1.10116 2.19128 0.06179 -2.02250 3.10568 -0.01194 -0.04058 3.12499 -3.11253 -0.01151 0.04126 -3.14091 0.07396 -3.02170 3.10752 0.01186 -0.08871 3.03082 -3.11975 -0.00022 -1.92170 1.21571 0.21963 -2.92614 2.26482 -0.88096</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">0.000025 0.000007 0.005058 0.001104</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">-6.810905e-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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 12 12 12 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">9 14 10 15 11 16 13 30 13 7 8 12 11 17 10 18 10 11 13 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4104 1.4787 1.3999 1.4728 1.4059 1.4663 1.401 0.9965 1.2519 1.4179 1.4043 1.5313 1.4096 1.0933 1.4205 1.094 1.4226 1.4316 1.52 1.1002 1.1068 1.101 1.1086 1.102 1.1071 1.1007 1.1016 1.1068 1.1066 1.1</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">9 10 11 13 7 7 8 6 6 11 6 6 10 1 1 10 2 2 8 3 3 7 6 6 6 13 13 19 4 4 5 1 1 1 21 21 22 2 2 2 24 24 25 3 3 3 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">14 15 16 30 8 12 12 11 17 17 10 18 18 10 11 11 8 9 9 7 9 9 13 19 20 19 20 20 5 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">116.7528 121.1367 117.3528 109.2541 119.8717 120.2596 119.8607 119.5889 119.2452 121.1653 120.863 121.634 117.4993 119.5711 121.8012 118.3258 113.8352 126.0688 120.0497 123.5719 115.1212 121.2939 112.1921 110.3889 109.5686 109.1793 106.8962 108.4916 121.8876 111.5512 126.5608 105.1234 110.486 110.566 109.9652 110.4743 110.1257 111.0397 111.28 104.2511 109.5149 109.6938 110.9685 111.4079 111.0454 105.0444 109.5444 109.8794 109.8351</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">14 14 9 9 9 15 15 10 10 10 16 16 11 11 11 30 30 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 17 17 6 6 18 18 1 1 11 11 1 1 10 10 6 6 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">9 9 14 14 14 10 10 15 15 15 11 11 16 16 16 13 13 7 7 7 7 8 8 8 8 12 12 12 12 12 12 11 11 11 11 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">10 11 21 22 23 8 9 24 25 26 7 9 27 28 29 5 12 11 17 11 17 10 18 10 18 13 19 20 13 19 20 3 9 3 9 2 9 2 9 2 8 2 8 3 7 3 7 4 5 4 5 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-123.3602 63.0576 178.7988 60.2082 -61.9656 -156.9914 25.4999 50.0065 -72.2643 168.0557 -2.9741 175.7263 63.0697 -59.3328 -178.0108 -1.179 178.6027 0.7117 -179.0088 -178.2575 2.0221 -0.0452 179.2302 178.9281 -1.7965 -55.4488 -177.4639 63.1151 125.5819 3.5669 -115.8542 177.9373 -0.6857 -2.3477 179.0293 -178.3334 -0.6598 2.3621 -179.9643 4.2409 -173.1263 178.0455 0.6783 -5.0841 173.6487 -178.7433 -0.0105 -110.1688 69.6005 12.533 -167.6977 129.7015</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.9784"
                                 y3="-0.0671"
                                 z3="0.0513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.6061"
                                 y3="-2.4258"
                                 z3="0.5267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.5960"
                                 y3="2.3314"
                                 z3="-0.0253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.7435"
                                 y3="-0.0623"
                                 z3="-0.1945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.9262"
                                 y3="-0.3063"
                                 z3="-1.5330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.1315"
                                 y3="-0.0071"
                                 z3="0.6466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.4440" y3="1.1828" z3="0.4077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.4386"
                                 y3="-1.2171"
                                 z3="0.6864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.6294"
                                 y3="-0.0472"
                                 z3="0.2487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9419"
                                 y3="-1.2371"
                                 z3="0.4874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.9365"
                                 y3="1.1627"
                                 z3="0.2089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6073"
                                 y3="0.0144"
                                 z3="0.8599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.4053"
                                 y3="-0.1364"
                                 z3="-0.4203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4567"
                                 y3="0.4272"
                                 z3="-1.1975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.7379"
                                 y3="-3.1355"
                                 z3="-0.7034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.8133"
                                 y3="3.5235"
                                 z3="-0.0498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.0358"
                                 y3="2.0917"
                                 z3="0.3849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.9697"
                                 y3="-2.1479"
                                 z3="0.8707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.8977"
                                 y3="-0.7964"
                                 z3="1.5392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.9012"
                                 y3="0.9567"
                                 z3="1.3379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.3434"
                                 y3="-0.1522"
                                 z3="-1.4714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.7165"
                                 y3="0.3163"
                                 z3="-1.9977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.7550"
                                 y3="1.4745"
                                 z3="-1.0968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.7528"
                                 y3="-3.3993"
                                 z3="-1.1010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.2915"
                                 y3="-2.5402"
                                 z3="-1.4362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2947"
                                 y3="-4.0564"
                                 z3="-0.5094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.0858"
                                 y3="3.5122"
                                 z3="-0.8687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.3470"
                                 y3="3.7209"
                                 z3="0.9214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.4990"
                                 y3="4.3542"
                                 z3="-0.2468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.2596"
                                 y3="-0.1605"
                                 z3="-1.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.1146999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5,12H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,8,7,12,6,10,11,13,9,4,5,2,3,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s8s9;s3s7s9;s6;s4s5s12;s1;s2;s3;s7;s8;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/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">0.6956491 0.3571006 0.2635439</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</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">
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                     <array dataType="xsd:string"
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                            dictRef="x:label"
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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">2.5770 2.0735 -1.9968</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8636</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.0225 -78.5878 -96.5767</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5618 8.3669 3.4029</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3732 8.8079 -9.1811 -0.5618 8.3669 3.4029</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.3350 20.5540 11.9504 -0.6751 -6.6279 -52.0669 -2.3099 1.6308 -9.8500 -9.6274</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2765.2162 -1424.3168 -403.5846 -43.2618 -182.2206 -3.7514 24.5435 -21.2383 -11.7970 -788.0613 -560.7729 -349.1733 7.6851 17.7803 -2.0893</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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                                 z3="-0.211507">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="-1.273423"
                                 y3="-2.693745"
                                 z3="0.356628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-1.484249"
                                 y3="2.168826"
                                 z3="-0.278899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="4.507324"
                                 y3="-0.326986"
                                 z3="-0.646985">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="3.678805"
                                 y3="1.808817"
                                 z3="-0.27944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
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                                 y3="-1.108474"
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                                 id="a20"
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                                 y3="0.490844"
                                 z3="1.996848">
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                                 z3="-1.471663">
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                                 y3="-2.578647"
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                                 y3="3.565243"
                                 z3="-0.893949">
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                                 x3="-0.441316"
                                 y3="3.640386"
                                 z3="0.855377">
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                              </property>
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                                 id="a29"
                                 x3="-1.604661"
                                 y3="4.21025"
                                 z3="-0.402605">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="5.038074"
                                 y3="0.149499"
                                 z3="-1.342957">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.1146999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5,12H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,8,7,12,6,10,11,13,9,4,5,2,3,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s8s9;s3s7s9;s6;s4s5s12;s1;s2;s3;s7;s8;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.945621 0.000000 2.774870 4.908456 0.000000 7.349348 6.326596 6.501039 0.000000 6.828136 6.723259 5.175590 2.320169 0.000000 4.258995 3.674797 3.756954 3.436600 3.180678 0.000000 3.769396 4.232134 2.480982 4.217546 3.174089 1.417880 0.000000 3.744292 2.363168 4.216903 4.193635 4.472257 1.404309 2.442515 0.000000 1.410371 2.515622 2.394802 5.974972 5.502660 2.853384 2.476475 2.462782 0.000000 2.448098 1.399880 3.699257 5.427747 5.484905 2.456919 2.839203 1.420480 1.422583 0.000000 2.483295 3.778968 1.405905 5.436668 4.473379 2.443578 1.409592 2.813380 1.431628 2.450709 0.000000 5.788545 4.899119 5.038081 2.416134 2.478875 1.531294 2.558018 2.541317 4.384420 3.856394 3.849591 0.000000 6.563636 5.950222 5.403978 1.400997 1.251930 2.532509 3.078557 3.650284 5.171590 4.843733 4.414024 1.520007 0.000000 1.478719 4.046274 2.936789 7.911026 7.290260 5.165722 4.473599 4.800440 2.460353 3.576142 3.127208 6.674076 7.181899 0.000000 2.816787 1.472849 5.310193 7.501047 7.842860 4.924572 5.230467 3.711583 3.047754 2.502238 4.459315 6.241145 7.161884 3.574004 0.000000 4.235817 6.205271 1.466251 6.562897 4.800185 4.278810 2.862659 5.107196 3.736971 4.901974 2.453725 5.237974 5.345627 4.301536 6.729946 0.000000 4.663932 5.324164 2.763246 4.172709 2.562417 2.172637 1.093298 3.427240 3.471794 3.932333 2.185708 2.748788 2.876099 5.212815 6.308098 2.545931 0.000000 4.600460 2.510970 5.309556 4.176537 4.954966 2.186439 3.446010 1.094008 3.436102 2.156320 3.906929 2.769286 3.929829 5.679059 3.924096 6.183876 4.345915 0.000000 6.249681 4.818685 5.906974 2.423925 3.321910 2.174678 3.463971 2.621372 4.873583 4.040455 4.617914 1.100211 2.149347 7.207635 6.214853 6.250568 3.811040 2.387456 0.000000 6.216430 5.525611 5.245333 3.183517 2.733793 2.169153 2.877229 3.231840 4.858770 4.459936 4.188670 1.106812 2.124470 7.185737 6.900236 5.262630 2.837995 3.492518 1.791072 0.000000 2.061169 4.590529 3.785179 8.981385 8.367113 6.147908 5.478141 5.683696 3.340138 4.365543 4.099076 7.671828 8.249674 1.101029 3.847920 5.100763 6.216212 6.504822 8.171579 8.142133 0.000000 2.136146 3.939924 3.546825 7.608181 7.229947 5.208477 4.679958 4.754201 2.760949 3.589059 3.497751 6.665896 7.054367 1.108622 3.354568 4.858227 5.450637 5.537686 7.114358 7.326205 1.809660 0.000000 2.132090 4.828875 2.265306 7.837523 6.922302 5.191503 4.239191 5.123936 2.771758 4.087104 2.901886 6.641535 7.001677 1.101975 4.568473 3.453952 4.779783 6.106703 7.318023 7.080326 1.809810 1.812209 0.000000 2.822461 2.136788 5.132697 7.343551 7.669816 5.021445 5.200801 3.945983 3.070207 2.764364 4.380261 6.358866 7.068084 3.139938 1.107130 6.538012 6.229803 4.260928 6.404097 7.120702 3.505963 2.612942 4.123694 0.000000 2.396407 2.134834 5.120100 8.227926 8.315235 5.354235 5.450227 4.256799 3.064697 2.911874 4.482863 6.756345 7.733646 3.211733 1.100690 6.571701 6.499112 4.617987 6.841128 7.292026 3.238286 3.291302 4.237373 1.803167 0.000000 3.899315 2.044878 6.399491 8.015327 8.604628 5.669774 6.152822 4.348573 4.097251 3.342034 5.493585 6.858181 7.817052 4.612548 1.101564 7.808219 7.240649 4.299087 6.669760 7.540135 4.781798 4.316488 5.635772 1.805868 1.814592 0.000000 4.809978 6.510362 2.135324 5.953208 4.114161 4.220663 2.854368 5.189004 4.136701 5.164934 2.790498 5.005049 4.807047 4.751171 7.080364 1.106805 2.313836 6.225661 6.041079 5.134186 5.656113 5.084821 3.901819 6.769416 7.075318 8.136426 0.000000 4.693891 6.407992 2.130676 6.518142 4.649501 4.169299 2.837311 5.112831 4.070927 5.085219 2.758347 4.955546 5.193408 5.046194 7.103664 1.106594 2.364343 6.144637 5.991172 4.755393 5.811280 5.670530 4.312141 7.064714 6.928267 8.149059 1.808049 0.000000 4.636460 6.953509 2.048710 7.615942 5.804917 5.347253 3.935846 6.089999 4.441362 5.727318 3.329926 6.337564 6.415456 4.462847 7.308363 1.100007 3.639345 7.178465 7.346457 6.339454 5.094977 5.114367 3.477267 7.077015 7.029481 8.405626 1.806385 1.805722 0.000000 7.958226 7.127946 6.910181 0.996549 2.394163 4.219237 4.786610 5.044018 6.615757 6.193013 5.976874 3.282972 1.968932 8.376200 8.221554 6.838525 4.589060 5.097974 3.409754 3.962186 9.465559 8.024783 8.219485 7.961414 8.951895 8.762067 6.095514 6.858767 7.842186 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7135750 0.3354589 0.2453260</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= 183 183 183 183 184 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="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= 7005 LenP2D= 23147.</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= 3.65D-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= 183 183 183 183 183 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">-802.334546171561</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.326073114690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008473056871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.525850781453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199777666762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.472488313916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053362467537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.617985784771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145497470855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.629708961546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011723176775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630438711051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000729749505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630610548336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000171837285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630619715290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009166954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630536703230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000083012060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630536749697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630536968717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630537066149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630537093527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630537095029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630537095032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.630537095085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-802.630537095</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">8.002104534769e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.145407412981e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.409657978717e+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">1.01385360e+00 8.15773196e-01 -7.85613392e-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 8 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">-0.021246884 -0.018047004 0.016356690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017361886 -0.020291831 0.025584652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035302461 0.006720960 -0.005388552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024905691 0.003618904 0.019189990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012737441 -0.005925027 -0.040156697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001755576 -0.005136786 0.001244936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014204637 -0.004952166 0.002793655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008113196 -0.003481183 0.003458758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004364291 0.006553840 -0.003508911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014097243 0.006701656 -0.001354621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030426683 0.006800774 0.004644970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006587291 0.001061124 0.004876327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015024799 0.002684876 0.022156562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014356295 0.008461825 -0.015608677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003177809 -0.007321080 -0.011386865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004686681 0.020295767 -0.003231401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000637063 0.006087559 -0.000709656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000735193 -0.005635337 0.001046938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005117299 -0.002645256 0.003923925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005658600 0.003553969 0.003451640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005539676 -0.005312279 0.000272875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005735116 0.001297775 -0.005392452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869130 0.008109327 -0.002290817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008070798 -0.001873581 -0.006361499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003598457 0.003807936 -0.008280485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002960530 -0.003466401 0.003599438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008891868 -0.000999060 -0.002345457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007592045 -0.000250558 0.005012021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006499123 0.001130998 -0.000967267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004733029 -0.001549739 -0.010630021</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.040156697</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011117796</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">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">-802.656852047511</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656917288130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065240619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656917074829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000213301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656966321338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049246509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656965427976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000893362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656966657922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001229946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656966631677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656966675662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000043985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656966676382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656966676507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656966676516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-802.656966677</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.989796007430e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.101045009315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.388334311990e+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">
                  <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 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="188">-18.816128 -18.795193 -18.782135 -18.777463 -18.771461 -10.043895 -9.965513 -9.962306 -9.955664 -9.951208 -9.936916 -9.935778 -9.922873 -9.922084 -9.897565 -9.896304 -1.021367 -0.974040 -0.959277 -0.941341 -0.940799 -0.779323 -0.721492 -0.687417 -0.666175 -0.646108 -0.623937 -0.607852 -0.565031 -0.538770 -0.523922 -0.476820 -0.465078 -0.451180 -0.443167 -0.426692 -0.423057 -0.415669 -0.412773 -0.404525 -0.391958 -0.388317 -0.383628 -0.380000 -0.368896 -0.359975 -0.345312 -0.336944 -0.332047 -0.329576 -0.300042 -0.294243 -0.280613 -0.278424 -0.272040 -0.254743 -0.236448 -0.224034 -0.187252 -0.183203 -0.058580 -0.026660 -0.021796 0.020816 0.034769 0.051518 0.062889 0.089939 0.092591 0.103219 0.105387 0.113210 0.124274 0.139318 0.146945 0.157551 0.164379 0.166635 0.167938 0.169007 0.176050 0.182445 0.184114 0.193492 0.200122 0.209769 0.218173 0.219701 0.234922 0.238589 0.244849 0.252474 0.266477 0.269174 0.290631 0.296444 0.300165 0.306341 0.309822 0.316011 0.321748 0.334826 0.349316 0.355716 0.362597 0.368848 0.384802 0.388550 0.398539 0.412104 0.422813 0.432149 0.434546 0.447728 0.454298 0.471720 0.478273 0.484759 0.498033 0.532722 0.556564 0.572796 0.588614 0.597742 0.618542 0.633237 0.646902 0.669705 0.679305 0.704630 0.742621 0.761931 0.781334 0.790390 0.801786 0.803785 0.818331 0.831990 0.846028 0.852679 0.874487 0.893674 0.900521 0.916206 0.945182 0.954367 0.970737 0.987487 1.028683 1.040750 1.045749 1.060387 1.075302 1.086831 1.100188 1.108530 1.128184 1.141303 1.156277 1.170354 1.189610 1.199433 1.233606 1.262856 1.307888 1.354552 1.422132 1.580680 1.656709 1.735068 1.762990 1.820078 22.266721 22.421549 22.508568 22.519232 22.538025 22.563152 22.591834 22.639886 22.687307 22.714504 22.800021 41.441670 41.513582 41.545623 41.561591 41.580317</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="188">29.116204 29.116510 29.116804 29.117503 29.117258 15.957906 15.955722 15.956234 15.955453 15.958249 15.958648 15.958477 15.954922 15.955638 15.952852 15.953395 2.512699 2.472001 2.522064 2.640453 2.856502 1.572388 1.607445 1.730156 1.669638 1.630404 1.665483 1.698965 1.844391 1.642283 1.661803 1.584305 1.375067 1.721469 1.687308 1.662877 1.650455 1.214500 1.793635 1.191481 1.372273 1.226187 1.335084 1.418995 1.424692 1.367139 1.789467 1.494732 1.798929 1.358393 1.806953 1.852303 2.372954 2.094942 2.089513 1.739529 2.358429 2.252456 1.735914 1.891371 2.251495 1.752912 1.677425 2.051533 1.566906 1.875577 1.938792 1.184003 1.498540 1.644114 1.522385 1.789465 1.728327 1.411974 1.216552 1.748464 1.385554 1.240128 1.548861 1.282616 1.712365 1.177251 1.479248 1.044087 1.584919 1.965647 1.802378 1.606793 1.647960 1.223930 1.502100 1.664690 1.427470 1.529329 1.921130 1.432748 1.706491 1.931283 1.963092 1.935741 1.539628 2.021058 1.942186 1.650295 1.741331 1.988923 1.635664 1.811987 1.696867 1.871262 2.441635 1.992005 2.892515 1.835951 2.169821 1.550788 2.284310 2.461344 1.755832 2.189721 1.930599 2.494267 2.921353 2.446791 2.608408 2.114116 2.474378 2.221112 2.258021 2.548371 2.630555 2.846742 2.518862 2.812997 2.564017 2.662729 2.781336 2.747793 2.904007 2.707123 2.721550 2.823212 2.943651 2.948587 2.727492 2.832063 2.673636 2.666473 2.666115 2.853204 2.627480 2.616501 2.869825 2.664895 2.801330 2.825604 2.685938 2.744609 2.907222 2.849488 2.780480 2.827430 3.056782 2.835521 2.809938 2.829592 2.986048 4.798772 5.133361 5.427404 5.373652 5.452020 57.409034 57.399926 57.391623 57.391088 57.390000 57.411446 57.408862 57.390405 57.394447 57.399562 57.385367 105.854831 105.844249 105.842870 105.841561 105.840016</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.989796007430D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5882.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 06:47:17 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 O 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">-0.252757 -0.268709 -0.247700 -0.394074 -0.210080 0.630378 -0.603697 -0.588758 0.028099 0.301572 0.285892 -0.693749 0.174797 -0.536385 -0.532767 -0.561904 0.252107 0.255388 0.264451 0.256212 0.230943 0.206082 0.247723 0.217581 0.222321 0.234072 0.226104 0.226710 0.250837 0.379308</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="55">-10.04389 -9.96551 -9.96231 -9.95566 -9.95121 -9.93692 -9.93578 -9.92287 -9.92208 -9.89756 -9.89630 -1.02137 -0.97404 -0.95928 -0.94134 -0.94080 -0.77932 -0.72149 -0.68742 -0.66618 -0.64611 -0.62394 -0.60785 -0.56503 -0.53877 -0.52392 -0.47682 -0.46508 -0.45118 -0.44317 -0.42669 -0.42306 -0.41567 -0.41277 -0.40453 -0.39196 -0.38832 -0.38363 -0.38000 -0.36890 -0.35998 -0.34531 -0.33694 -0.33205 -0.32958 -0.30004 -0.29424 -0.28061 -0.27842 -0.27204 -0.25474 -0.23645 -0.22403 -0.18725 -0.18320</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.05858 -0.02666 -0.02180 0.02082 0.03477 0.05152 0.06289 0.08994 0.09259 0.10322 0.10539 0.11321 0.12427 0.13932 0.14694 0.15755 0.16438 0.16663 0.16794 0.16901 0.17605 0.18244 0.18411 0.19349 0.20012 0.20977 0.21817 0.21970 0.23492 0.23859 0.24485 0.25247 0.26648 0.26917 0.29063 0.29644 0.30016 0.30634 0.30982 0.31601 0.32175 0.33483 0.34932 0.35572 0.36260 0.36885 0.38480 0.38855 0.39854 0.41210 0.42281 0.43215 0.43455 0.44773 0.45430 0.47172 0.47827 0.48476 0.49803 0.53272 0.55656 0.57280 0.58861 0.59774 0.61854 0.63324 0.64690 0.66970 0.67931 0.70463 0.74262 0.76193 0.78133 0.79039 0.80179 0.80378 0.81833 0.83199 0.84603 0.85268 0.87449 0.89367 0.90052 0.91621 0.94518 0.95437 0.97074 0.98749 1.02868 1.04075 1.04575 1.06039 1.07530 1.08683 1.10019 1.10853 1.12818 1.14130 1.15628 1.17035 1.18961 1.19943 1.23361 1.26286 1.30789 1.35455 1.42213 1.58068 1.65671 1.73507 1.76299 1.82008 22.26672 22.42155 22.50857 22.51923 22.53802 22.56315 22.59183 22.63989 22.68731 22.71450 22.80002 41.44167 41.51358 41.54562 41.56159 41.58032</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"
                               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|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="188">-18.81613 -18.79519 -18.78214 -18.77746 -18.77146 -10.04389 -9.96551 -9.96231 -9.95566 -9.95121 -9.93692 -9.93578 -9.92287 -9.92208 -9.89756 -9.89630 -1.02137 -0.97404 -0.95928 -0.94134 -0.94080 -0.77932 -0.72149 -0.68742 -0.66618 -0.64611 -0.62394 -0.60785 -0.56503 -0.53877 -0.52392 -0.47682 -0.46508 -0.45118 -0.44317 -0.42669 -0.42306 -0.41567 -0.41277 -0.40453 -0.39196 -0.38832 -0.38363 -0.38000 -0.36890 -0.35998 -0.34531 -0.33694 -0.33205 -0.32958 -0.30004 -0.29424 -0.28061 -0.27842 -0.27204 -0.25474 -0.23645 -0.22403 -0.18725 -0.18320 -0.05858 -0.02666 -0.02180 0.02082 0.03477 0.05152 0.06289 0.08994 0.09259 0.10322 0.10539 0.11321 0.12427 0.13932 0.14694 0.15755 0.16438 0.16663 0.16794 0.16901 0.17605 0.18244 0.18411 0.19349 0.20012 0.20977 0.21817 0.21970 0.23492 0.23859 0.24485 0.25247 0.26648 0.26917 0.29063 0.29644 0.30016 0.30634 0.30982 0.31601 0.32175 0.33483 0.34932 0.35572 0.36260 0.36885 0.38480 0.38855 0.39854 0.41210 0.42281 0.43215 0.43455 0.44773 0.45430 0.47172 0.47827 0.48476 0.49803 0.53272 0.55656 0.57280 0.58861 0.59774 0.61854 0.63324 0.64690 0.66970 0.67931 0.70463 0.74262 0.76193 0.78133 0.79039 0.80179 0.80378 0.81833 0.83199 0.84603 0.85268 0.87449 0.89367 0.90052 0.91621 0.94518 0.95437 0.97074 0.98749 1.02868 1.04075 1.04575 1.06039 1.07530 1.08683 1.10019 1.10853 1.12818 1.14130 1.15628 1.17035 1.18961 1.19943 1.23361 1.26286 1.30789 1.35455 1.42213 1.58068 1.65671 1.73507 1.76299 1.82008 22.26672 22.42155 22.50857 22.51923 22.53802 22.56315 22.59183 22.63989 22.68731 22.71450 22.80002 41.44167 41.51358 41.54562 41.56159 41.58032</array>
                        <matrix cols="188"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        </list>
                     </module>
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                     <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"
                               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   O  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">1.13232 0.85943 0.93993 0.91495 1.01274 1.32910 1.08708 0.25105 0.44865 0.31903 1.13231 0.85941 0.94235 0.90022 1.12573 1.07765 1.23032 0.29119 0.29868 0.42699 1.13232 0.85938 0.94223 0.90749 1.17896 0.95292 1.30006 0.38778 0.15154 0.47606 1.13240 0.85935 0.95823 0.88290 1.13012 1.18788 1.12068 0.36747 0.41707 0.34929 1.13254 0.85917 0.97649 0.85274 1.15576 1.05526 1.16506 0.41766 0.22682 0.40328 1.17438 0.81399 0.75250 0.39662 0.86653 0.92347 0.79435 -0.13681 -0.31222 0.18309 1.17424 0.81401 0.73732 0.58494 0.89362 0.93747 0.82958 0.12366 0.16260 0.26974 1.17431 0.81402 0.74486 0.57348 0.89109 0.93387 0.81578 0.21187 0.20259 0.25827 1.17432 0.81397 0.75454 0.35841 0.75408 0.92276 0.88909 -0.02525 0.08412 0.23039 1.17443 0.81392 0.77039 0.33330 0.91157 0.79022 0.83398 -0.06097 -0.02725 0.19392 1.17443 0.81388 0.77095 0.32152 0.90835 0.80211 0.82695 -0.04115 -0.07374 0.20478 1.17419 0.81415 0.72455 0.71486 0.87324 0.94810 0.88846 0.10114 0.22959 0.15438 1.17473 0.81392 0.81334 0.24530 0.77209 0.83508 0.79993 0.13080 0.06567 0.13802 1.17438 0.81430 0.74802 0.68881 0.92787 0.95616 0.74079 0.18813 0.19252 0.09073 1.17438 0.81432 0.75089 0.68049 0.79018 0.95046 0.88457 0.11155 0.18534 0.15633 1.17435 0.81430 0.74864 0.68924 0.93016 0.73408 0.96896 0.18826 0.09272 0.19455 0.51086 0.21248 0.51165 0.22771 0.50972 0.24082 0.50474 0.24806 0.51454 0.25686 0.51287 0.28550 0.50851 0.22604 0.51358 0.28263 0.51059 0.23652 0.51422 0.26023 0.51144 0.25930 0.51133 0.25929 0.51326 0.24630 0.47335 0.15132</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 O 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">-0.294297 -0.284860 -0.288747 -0.405374 -0.244787 0.544109 -0.527177 -0.620130 0.043562 0.266501 0.291928 -0.622654 0.211123 -0.521718 -0.498503 -0.535254 0.276657 0.260641 0.249459 0.247199 0.228602 0.201633 0.265443 0.203790 0.252889 0.225548 0.229261 0.229379 0.240445 0.375330</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">-2.20575586e-02 3.28901818e-01 -8.08382995e-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">-0.0561 0.8360 -2.0547</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2190</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-85.0256 -88.5471 -89.8290</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.1145 6.1016 2.4615</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.7750 -0.7466 -2.0284 -1.1145 6.1016 2.4615</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-3.3189 5.5529 3.1419 -49.6059 -31.5121 -36.2900 3.7466 -3.6278 -2.1328 -5.5545</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3011.7227 -1603.3180 -337.9409 -192.0499 -240.0169 -255.2170 59.8222 -167.9118 49.2503 -909.7249 -519.7187 -360.1779 10.3426 -18.1362 -69.9880</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">-802.6569667</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.424E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.036E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.0631448,-0.555061,-1.5080837,-0.8286165,4.5363533,1.830062</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0220576 0.3289018 -0.808383</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="-2.8287835"
                        y3="-0.25760913"
                        z3="-0.21150706">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000016059 0.000025594 -0.000000540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010094 0.000004012 -0.000031450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000010940 -0.000006343 0.000002875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000008515 -0.000011907 -0.000007561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001175 -0.000004310 -0.000001003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019189 0.000013790 -0.000007932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000010568 -0.000006561 -0.000003013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001808 -0.000006047 0.000008570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007971 -0.000007351 -0.000002855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000010857 -0.000004192 0.000002594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000007003 -0.000019923 -0.000001218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000037842 0.000014528 -0.000010918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011514 0.000029124 0.000019800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003980 -0.000015461 0.000000677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000187 0.000004638 0.000018027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016616 0.000016297 0.000008662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008196 -0.000000281 0.000007202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000531 0.000000566 -0.000005381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000002864 -0.000005169 0.000001610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001218 -0.000007898 -0.000006548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000802 -0.000013292 -0.000001632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003357 0.000010387 -0.000000592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004462 -0.000001372 0.000005684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000004636 -0.000001816 -0.000001849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004094 -0.000003891 -0.000004232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003473 -0.000003796 -0.000005631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009624 -0.000000170 0.000002744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000009405 -0.000003243 0.000002347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004543 -0.000000833 0.000003779</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010429 0.000004918 0.000007784</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.27342295"
                        y3="-2.69374478"
                        z3="0.3566281"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.48424907"
                        y3="2.16882587"
                        z3="-0.27889918"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.50732358"
                        y3="-0.32698578"
                        z3="-0.64698489"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.67880519"
                        y3="1.80881677"
                        z3="-0.27944044"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.33710579"
                        y3="-0.12574598"
                        z3="0.66428897"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.65397533"
                        y3="1.07399467"
                        z3="0.34127203"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6496857"
                        y3="-1.35007717"
                        z3="0.64083704"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.43297714"
                        y3="-0.21081988"
                        z3="-0.01483192"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72755388"
                        y3="-1.40603351"
                        z3="0.29755177"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.7161796"
                        y3="1.02811652"
                        z3="0.01336992"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81553094"
                        y3="-0.0889429"
                        z3="1.06148758"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6760969"
                        y3="0.59052081"
                        z3="0.00878753"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.33597725"
                        y3="0.24750679"
                        z3="-1.50542442"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4797976"
                        y3="-3.04552174"
                        z3="-0.411614"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.82245422"
                        y3="3.47268012"
                        z3="-0.1698836"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.20305248"
                        y3="2.01939626"
                        z3="0.34688676"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.15122364"
                        y3="-2.29426374"
                        z3="0.87284071"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.1918504"
                        y3="-1.10847358"
                        z3="1.23296749"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.9337674"
                        y3="0.4908443"
                        z3="1.99684799"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.42661215"
                        y3="0.10274866"
                        z3="-1.46270767"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.90902712"
                        y3="-0.33770196"
                        z3="-2.34464232"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.09334179"
                        y3="1.31566013"
                        z3="-1.62594724"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.37833199"
                        y3="-2.74264133"
                        z3="-1.47166313"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.37837236"
                        y3="-2.57864745"
                        z3="0.01979147"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.53445193"
                        y3="-4.14357994"
                        z3="-0.34287831"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.00951866"
                        y3="3.56524346"
                        z3="-0.89394875"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.44131647"
                        y3="3.64038616"
                        z3="0.85537728"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.60466066"
                        y3="4.21024972"
                        z3="-0.40260485"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.03807367"
                        y3="0.14949864"
                        z3="-1.34295686"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.1146999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5,12H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,8,7,12,6,10,11,13,9,4,5,2,3,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s8s9;s3s7s9;s6;s4s5s12;s1;s2;s3;s7;s8;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070372</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jun-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(C11H14O5)]</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="-2.82878"
                        y3="-0.25761"
                        z3="-0.21151"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.27342"
                        y3="-2.69375"
                        z3="0.35663"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.48425"
                        y3="2.16883"
                        z3="-0.2789"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.50732"
                        y3="-0.32699"
                        z3="-0.64699"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.67881"
                        y3="1.80882"
                        z3="-0.27944"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.33711"
                        y3="-0.12575"
                        z3="0.66429"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.65398"
                        y3="1.0740"
                        z3="0.34127"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.64969"
                        y3="-1.35008"
                        z3="0.64084"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.43298"
                        y3="-0.21082"
                        z3="-0.01483"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.72755"
                        y3="-1.40603"
                        z3="0.29755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.71618"
                        y3="1.02812"
                        z3="0.01337"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.81553"
                        y3="-0.08894"
                        z3="1.06149"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.6761"
                        y3="0.59052"
                        z3="0.00879"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.33598"
                        y3="0.24751"
                        z3="-1.50542"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4798"
                        y3="-3.04552"
                        z3="-0.41161"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.82245"
                        y3="3.47268"
                        z3="-0.16988"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.20305"
                        y3="2.0194"
                        z3="0.34689"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.15122"
                        y3="-2.29426"
                        z3="0.87284"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.19185"
                        y3="-1.10847"
                        z3="1.23297"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.93377"
                        y3="0.49084"
                        z3="1.99685"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.42661"
                        y3="0.10275"
                        z3="-1.46271"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.90903"
                        y3="-0.3377"
                        z3="-2.34464"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.09334"
                        y3="1.31566"
                        z3="-1.62595"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.37833"
                        y3="-2.74264"
                        z3="-1.47166"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.37837"
                        y3="-2.57865"
                        z3="0.01979"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.53445"
                        y3="-4.14358"
                        z3="-0.34288"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.00952"
                        y3="3.56524"
                        z3="-0.89395"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.44132"
                        y3="3.64039"
                        z3="0.85538"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.60466"
                        y3="4.21025"
                        z3="-0.40261"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.03807"
                        y3="0.1495"
                        z3="-1.34296"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a30" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a21" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 O 5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">212.1146999999999</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/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5,12H,6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,8,7,12,6,10,11,13,9,4,5,2,3,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s8s9;s3s7s9;s6;s4s5s12;s1;s2;s3;s7;s8;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/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-21220.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=000070372-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">000070372</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 16 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 15.9949146 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">0.000172 0.000037 0.135859 0.031406</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">-7.042787e-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">1111.0741090094</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">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</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="-2.828783"
                                 y3="-0.257609"
                                 z3="-0.211507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.273423"
                                 y3="-2.693745"
                                 z3="0.356628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.484249"
                                 y3="2.168826"
                                 z3="-0.278899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.507324"
                                 y3="-0.326986"
                                 z3="-0.646985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.678805"
                                 y3="1.808817"
                                 z3="-0.27944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.337106"
                                 y3="-0.125746"
                                 z3="0.664289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.653975"
                                 y3="1.073995"
                                 z3="0.341272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.649686"
                                 y3="-1.350077"
                                 z3="0.640837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.432977"
                                 y3="-0.21082"
                                 z3="-0.014832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.727554"
                                 y3="-1.406034"
                                 z3="0.297552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.71618"
                                 y3="1.028117"
                                 z3="0.01337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.815531"
                                 y3="-0.088943"
                                 z3="1.061488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.676097"
                                 y3="0.590521"
                                 z3="0.008788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.335977"
                                 y3="0.247507"
                                 z3="-1.505424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.479798"
                                 y3="-3.045522"
                                 z3="-0.411614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.822454"
                                 y3="3.47268"
                                 z3="-0.169884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.203052"
                                 y3="2.019396"
                                 z3="0.346887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.151224"
                                 y3="-2.294264"
                                 z3="0.872841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.19185"
                                 y3="-1.108474"
                                 z3="1.232967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.933767"
                                 y3="0.490844"
                                 z3="1.996848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.426612"
                                 y3="0.102749"
                                 z3="-1.462708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.909027"
                                 y3="-0.337702"
                                 z3="-2.344642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.093342"
                                 y3="1.31566"
                                 z3="-1.625947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.378332"
                                 y3="-2.742641"
                                 z3="-1.471663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.378372"
                                 y3="-2.578647"
                                 z3="0.019791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.534452"
                                 y3="-4.14358"
                                 z3="-0.342878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.009519"
                                 y3="3.565243"
                                 z3="-0.893949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.441316"
                                 y3="3.640386"
                                 z3="0.855377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.604661"
                                 y3="4.21025"
                                 z3="-0.402605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.038074"
                                 y3="0.149499"
                                 z3="-1.342957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.1146999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5,12H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,8,7,12,6,10,11,13,9,4,5,2,3,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s8s9;s3s7s9;s6;s4s5s12;s1;s2;s3;s7;s8;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 2.945621 0.000000 2.774869 4.908456 0.000000 7.349348 6.326596 6.501039 0.000000 6.828135 6.723259 5.175590 2.320170 0.000000 4.258995 3.674797 3.756955 3.436600 3.180678 0.000000 3.769395 4.232135 2.480981 4.217546 3.174089 1.417881 0.000000 3.744292 2.363169 4.216903 4.193635 4.472257 1.404309 2.442516 0.000000 1.410370 2.515623 2.394802 5.974972 5.502660 2.853384 2.476475 2.462782 0.000000 2.448098 1.399879 3.699258 5.427747 5.484905 2.456920 2.839204 1.420481 1.422583 0.000000 2.483295 3.778968 1.405905 5.436669 4.473379 2.443579 1.409592 2.813381 1.431628 2.450710 0.000000 5.788544 4.899119 5.038082 2.416135 2.478875 1.531294 2.558019 2.541317 4.384420 3.856394 3.849592 0.000000 6.563636 5.950222 5.403978 1.400998 1.251930 2.532508 3.078557 3.650284 5.171590 4.843734 4.414024 1.520007 0.000000 1.478719 4.046274 2.936789 7.911026 7.290260 5.165721 4.473599 4.800440 2.460353 3.576142 3.127207 6.674076 7.181899 0.000000 2.816788 1.472849 5.310194 7.501047 7.842861 4.924573 5.230468 3.711584 3.047754 2.502238 4.459315 6.241146 7.161885 3.574004 0.000000 4.235817 6.205271 1.466251 6.562897 4.800185 4.278810 2.862658 5.107196 3.736971 4.901974 2.453725 5.237974 5.345627 4.301535 6.729946 0.000000 4.663931 5.324164 2.763245 4.172709 2.562417 2.172636 1.093298 3.427239 3.471794 3.932333 2.185708 2.748788 2.876099 5.212814 6.308098 2.545930 0.000000 4.600460 2.510971 5.309557 4.176537 4.954966 2.186439 3.446011 1.094009 3.436102 2.156320 3.906930 2.769286 3.929829 5.679060 3.924097 6.183876 4.345915 0.000000 6.249680 4.818684 5.906974 2.423926 3.321910 2.174678 3.463972 2.621371 4.873583 4.040454 4.617915 1.100211 2.149347 7.207634 6.214853 6.250568 3.811040 2.387455 0.000000 6.216430 5.525611 5.245333 3.183517 2.733793 2.169153 2.877229 3.231839 4.858770 4.459935 4.188670 1.106811 2.124470 7.185737 6.900236 5.262630 2.837995 3.492517 1.791072 0.000000 2.061169 4.590530 3.785179 8.981386 8.367113 6.147908 5.478141 5.683697 3.340138 4.365544 4.099075 7.671828 8.249674 1.101029 3.847921 5.100763 6.216212 6.504822 8.171578 8.142133 0.000000 2.136146 3.939924 3.546825 7.608181 7.229947 5.208477 4.679958 4.754201 2.760949 3.589059 3.497751 6.665896 7.054367 1.108622 3.354568 4.858227 5.450636 5.537686 7.114357 7.326204 1.809660 0.000000 2.132090 4.828875 2.265306 7.837524 6.922302 5.191503 4.239191 5.123936 2.771758 4.087104 2.901886 6.641536 7.001678 1.101975 4.568473 3.453952 4.779782 6.106704 7.318023 7.080325 1.809809 1.812209 0.000000 2.822461 2.136788 5.132697 7.343551 7.669816 5.021445 5.200801 3.945983 3.070207 2.764364 4.380261 6.358866 7.068084 3.139938 1.107130 6.538012 6.229802 4.260928 6.404097 7.120701 3.505963 2.612941 4.123694 0.000000 2.396407 2.134834 5.120099 8.227926 8.315235 5.354235 5.450226 4.256799 3.064697 2.911874 4.482862 6.756345 7.733646 3.211732 1.100690 6.571701 6.499110 4.617987 6.841127 7.292025 3.238286 3.291301 4.237372 1.803166 0.000000 3.899315 2.044878 6.399491 8.015328 8.604628 5.669774 6.152822 4.348573 4.097251 3.342034 5.493585 6.858181 7.817052 4.612548 1.101564 7.808219 7.240648 4.299087 6.669759 7.540134 4.781799 4.316488 5.635772 1.805868 1.814592 0.000000 4.809977 6.510362 2.135324 5.953208 4.114160 4.220663 2.854367 5.189003 4.136701 5.164934 2.790497 5.005049 4.807047 4.751170 7.080364 1.106805 2.313836 6.225661 6.041079 5.134186 5.656113 5.084821 3.901819 6.769416 7.075317 8.136425 0.000000 4.693890 6.407993 2.130676 6.518142 4.649500 4.169298 2.837310 5.112830 4.070927 5.085219 2.758346 4.955545 5.193407 5.046194 7.103664 1.106595 2.364343 6.144637 5.991172 4.755392 5.811280 5.670529 4.312141 7.064714 6.928266 8.149059 1.808049 0.000000 4.636460 6.953510 2.048710 7.615943 5.804917 5.347253 3.935846 6.089999 4.441363 5.727319 3.329926 6.337565 6.415457 4.462846 7.308363 1.100007 3.639345 7.178466 7.346458 6.339455 5.094977 5.114367 3.477267 7.077015 7.029480 8.405626 1.806386 1.805723 0.000000 7.958226 7.127946 6.910181 0.996549 2.394163 4.219237 4.786611 5.044018 6.615757 6.193014 5.976875 3.282972 1.968933 8.376200 8.221554 6.838525 4.589061 5.097974 3.409754 3.962186 9.465559 8.024784 8.219485 7.961414 8.951895 8.762068 6.095513 6.858767 7.842186 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14O5</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="2.922257"
                                 y3="0.345937"
                                 z3="-0.124273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.934333"
                                 y3="-2.422173"
                                 z3="-0.319866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.061105"
                                 y3="2.404094"
                                 z3="-0.126074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.137741"
                                 y3="-1.312305"
                                 z3="1.067193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.860037"
                                 y3="0.902956"
                                 z3="0.435778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.217076"
                                 y3="-0.549341"
                                 z3="-0.575313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.807373"
                                 y3="0.8000"
                                 z3="-0.427636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.264628"
                                 y3="-1.579722"
                                 z3="-0.518386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.542539"
                                 y3="0.058797"
                                 z3="-0.179719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.111032"
                                 y3="-1.290001"
                                 z3="-0.314953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.557841"
                                 y3="1.096268"
                                 z3="-0.239579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.690717"
                                 y3="-0.885946"
                                 z3="-0.820146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.597819"
                                 y3="-0.307584"
                                 z3="0.253672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.400886"
                                 y3="1.086323"
                                 z3="1.062888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.247275"
                                 y3="-2.411978"
                                 z3="0.34749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.108143"
                                 y3="3.508138"
                                 z3="-0.277208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.559532"
                                 y3="1.59289"
                                 z3="-0.457334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.550298"
                                 y3="-2.631226"
                                 z3="-0.616305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.832641"
                                 y3="-1.976061"
                                 z3="-0.864531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.015275"
                                 y3="-0.450137"
                                 z3="-1.784389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.488245"
                                 y3="1.184937"
                                 z3="0.9208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.190486"
                                 y3="0.513342"
                                 z3="1.988344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.92744"
                                 y3="2.079978"
                                 z3="1.116244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.164011"
                                 y3="-2.028294"
                                 z3="1.382666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.975164"
                                 y3="-1.804975"
                                 z3="-0.21219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.549617"
                                 y3="-3.471053"
                                 z3="0.367327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.661476"
                                 y3="3.489221"
                                 z3="0.517993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.382839"
                                 y3="3.476415"
                                 z3="-1.268411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.713898"
                                 y3="4.422162"
                                 z3="-0.189817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.706759"
                                 y3="-0.894984"
                                 z3="1.770877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a30" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a21" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 O 5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">212.1146999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14O5/c1-14-8-4-7(6-10(12)13)5-9(15-2)11(8)16-3/h4-5,12H,6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,14,8,7,12,6,10,11,13,9,4,5,2,3,1/E:(1,2)(4,5)(8,9)(14,15)/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:30OOOOO1C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHH/rB:;;;;;s6;s6;s1;s2s8s9;s3s7s9;s6;s4s5s12;s1;s2;s3;s7;s8;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7135750 0.3354589 0.2453260</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= 7005 LenP2D= 23147.</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= 3.65D-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= 183 183 183 183 183 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">-802.382722988516</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.361725122116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020997866400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.550714319422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.188989197306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.508977176785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041737142637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.642395800083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133418623297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.655867192165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013471392082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656647863239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000780671074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656900797258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000252934019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656910030046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009232788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656927182670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017152624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656927094173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000088497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656927399725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000305552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656927460044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656927484690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656927488665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656927488760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-802.656927488732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-802.656927489</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">7.989798504631e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.101045416135e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.388334529174e+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=161208706.</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= 8.26D-15 1.08D-09 XBig12= 3.10D+02 7.56D+00.</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= 8.26D-15 1.08D-09 XBig12= 1.55D+02 3.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 8.26D-15 1.08D-09 XBig12= 5.96D-01 9.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 8.26D-15 1.08D-09 XBig12= 3.10D-04 1.57D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 8.26D-15 1.08D-09 XBig12= 2.19D-08 9.96D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 8.26D-15 1.08D-09 XBig12= 1.43D-12 1.18D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.26D-15 1.08D-09 XBig12= 6.30D-16 2.84D-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 432 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 141.03 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">176.247 -3.493 160.075 7.167 1.986 86.759</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">290.073 -5.929 317.430 14.018 7.076 137.785</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">PT1629.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  9 06:54:07 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.81612 -18.79519 -18.78213 -18.77746 -18.77146 -10.04389 -9.96550 -9.96230 -9.95566 -9.95121 -9.93692 -9.93578 -9.92287 -9.92208 -9.89756 -9.89630 -1.02136 -0.97404 -0.95928 -0.94134 -0.94080 -0.77932 -0.72149 -0.68742 -0.66617 -0.64611 -0.62394 -0.60785 -0.56503 -0.53877 -0.52392 -0.47682 -0.46507 -0.45118 -0.44316 -0.42669 -0.42305 -0.41567 -0.41277 -0.40452 -0.39196 -0.38832 -0.38363 -0.38000 -0.36889 -0.35997 -0.34531 -0.33694 -0.33204 -0.32957 -0.30004 -0.29424 -0.28061 -0.27842 -0.27204 -0.25474 -0.23645 -0.22403 -0.18725 -0.18320</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.05858 -0.02665 -0.02180 0.02083 0.03477 0.05152 0.06289 0.08994 0.09259 0.10323 0.10540 0.11321 0.12428 0.13932 0.14696 0.15755 0.16438 0.16664 0.16794 0.16900 0.17607 0.18244 0.18412 0.19350 0.20012 0.20976 0.21818 0.21972 0.23492 0.23858 0.24485 0.25243 0.26647 0.26915 0.29062 0.29644 0.30020 0.30638 0.30982 0.31602 0.32180 0.33484 0.34934 0.35572 0.36259 0.36884 0.38483 0.38855 0.39855 0.41221 0.42283 0.43221 0.43454 0.44770 0.45432 0.47171 0.47831 0.48476 0.49807 0.53273 0.55660 0.57280 0.58861 0.59773 0.61854 0.63321 0.64690 0.66970 0.67932 0.70466 0.74262 0.76194 0.78136 0.79039 0.80178 0.80378 0.81833 0.83198 0.84604 0.85269 0.87449 0.89369 0.90052 0.91621 0.94519 0.95438 0.97077 0.98751 1.02868 1.04078 1.04575 1.06040 1.07531 1.08683 1.10021 1.10857 1.12819 1.14130 1.15628 1.17035 1.18964 1.19947 1.23363 1.26287 1.30790 1.35456 1.42214 1.58067 1.65671 1.73506 1.76300 1.82008 22.26673 22.42155 22.50857 22.51924 22.53802 22.56316 22.59184 22.63989 22.68731 22.71451 22.80003 41.44168 41.51359 41.54563 41.56159 41.58032</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 O 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">-0.294384 -0.284908 -0.288786 -0.405378 -0.244770 0.544202 -0.527150 -0.620223 0.043774 0.266433 0.291907 -0.622585 0.211073 -0.521706 -0.498490 -0.535157 0.276636 0.260697 0.249473 0.247163 0.228603 0.201614 0.265421 0.203785 0.252876 0.225549 0.229233 0.229364 0.240417 0.375318</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 O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.294384 -0.284908 -0.288786 -0.030060 -0.244770 0.544202 -0.250514 -0.359526 0.043774 0.266433 0.291907 -0.125950 0.211073 0.173932 0.183721 0.163856</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02929205e-02 4.09725287e-01 7.70903544e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.76246683e+02 -3.49259144e+00 1.60075042e+02 7.16736669e+00 1.98595329e+00 8.67590095e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.8964 -5.2733 0.0004 0.0005 0.0007 2.2240 23.1087 31.5326 44.9867</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">22.9289 31.4756 44.9516 69.6215 83.3327 100.7813 116.2033 150.9786 177.0288 183.6581 197.2338 210.3158 226.1026 233.2358 270.6779 305.5683 312.1769 376.7795 379.8886 418.8849 455.1050 485.1428 520.0947 544.7130 576.5409 587.9215 643.0194 652.7566 697.4592 737.5939 757.5245 832.3949 856.9821 863.1484 884.8903 927.6599 940.5333 948.8927 1018.2461 1060.1638 1076.1757 1107.9954 1108.6208 1112.6626 1128.1305 1154.1436 1155.4771 1159.0106 1182.8062 1199.3971 1230.9389 1268.4874 1304.4219 1330.4586 1384.1340 1409.0329 1418.9295 1441.6680 1446.4076 1450.4311 1452.8488 1454.3543 1465.2460 1469.2248 1470.5356 1482.7047 1484.0606 1583.9069 1609.0442 1657.4120 2963.4291 2966.6111 2975.9773 3005.5189 3057.1938 3075.9546 3086.3869 3104.7083 3122.3403 3123.7672 3125.0421 3160.2724 3167.2927 3502.7115</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.8957 8.2491 3.1619 4.6635 3.4788 1.7723 4.0800 1.5459 1.8686 1.9894 2.0963 2.6820 4.5307 2.8276 1.8103 5.2738 3.5268 3.1822 4.5746 4.5341 4.5876 4.0889 4.9819 4.5916 3.7210 3.5807 3.7432 1.7094 3.7218 5.4275 3.5385 2.2396 1.4905 6.1185 3.0078 6.4952 2.2455 7.3716 5.0162 2.2963 3.7505 1.2482 1.2468 1.2579 2.4136 1.3879 1.4804 1.5557 1.3287 1.7701 1.5790 1.4540 6.4614 2.2885 6.6708 1.7305 1.2413 1.2039 1.3369 1.1358 1.1081 1.1953 1.0511 1.3412 1.0984 1.5948 1.1121 7.2160 6.6733 8.4454 1.0362 1.0325 1.0348 1.0646 1.1042 1.0949 1.0965 1.0970 1.1047 1.1055 1.1004 1.0919 1.0913 1.0638</array>
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                             units="nonsi:hartree">-802.470038</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.total">136.630</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.174</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">61.510</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.164</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.961</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.811</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.948</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.439</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.163</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.660</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.871</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.360</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.291</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.844</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.910</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.790</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.592</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.663</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.650</scalar>
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                        </list>
                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.520</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.513</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.429</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.151</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.555</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.082</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.492</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.058</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.471</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-197.936733</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.305781e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.485411</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.471988</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.805493</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.670227</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.710485</scalar>
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               </property>
               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000070372</scalar>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2192</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4534 6.0765 -1.5882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2263 -0.3197 -2.9066 2.4534 6.0765 -1.5882</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.8988 47.4408 17.5668 17.3959 -35.9109 44.4984 -19.7258 0.8936 0.7507 1.6069</array>
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               <property dictRef="cc:virtualorbs">
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            </propertyList>
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               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.441E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.681E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2335998</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2508623</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0221958 0.3289161 -0.808452</array>
                  <array dataType="xsd:double"
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