<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231765</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.31326"
                        y3="1.93085"
                        z3="-0.12762"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.10911"
                        y3="-2.79176"
                        z3="0.75575"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.04525"
                        y3="-0.24681"
                        z3="-0.54063"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.82855"
                        y3="0.25635"
                        z3="1.65124"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11429"
                        y3="-0.34317"
                        z3="0.32344"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.88084"
                        y3="-0.73819"
                        z3="-0.21868"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.96856"
                        y3="0.72959"
                        z3="-0.05748"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.70667"
                        y3="-1.61516"
                        z3="0.41342"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.32508"
                        y3="0.55334"
                        z3="-0.32365"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.08055"
                        y3="-1.81663"
                        z3="0.14712"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.30129"
                        y3="-0.05551"
                        z3="0.60853"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.33313"
                        y3="-0.93261"
                        z3="-0.50325"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.46582"
                        y3="0.09328"
                        z3="-0.50184"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.63619"
                        y3="1.59785"
                        z3="-0.5525"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.07617"
                        y3="3.1159"
                        z3="-0.4707"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.30441"
                        y3="-2.83768"
                        z3="1.07086"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.95783"
                        y3="1.38376"
                        z3="-0.60953"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.4830"
                        y3="-2.82269"
                        z3="0.23601"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.58514"
                        y3="-0.61432"
                        z3="-1.52579"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.65271"
                        y3="-1.97906"
                        z3="-0.40372"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.9553"
                        y3="-0.3390"
                        z3="0.18328"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.8274"
                        y3="-0.41586"
                        z3="-1.41355"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.91144"
                        y3="-0.3525"
                        z3="0.40459"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.0530"
                        y3="2.03722"
                        z3="-1.37257"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.28126"
                        y3="2.06645"
                        z3="0.37842"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.68467"
                        y3="1.88219"
                        z3="-0.69036"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.48786"
                        y3="3.02061"
                        z3="-1.47949"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.85362"
                        y3="3.29496"
                        z3="0.27781"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.30181"
                        y3="3.89381"
                        z3="-0.4294"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.51379"
                        y3="-2.23465"
                        z3="1.9623"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.89544"
                        y3="-2.52293"
                        z3="0.20286"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.44873"
                        y3="-3.90597"
                        z3="1.27883"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C12H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O4/c1-5-16-12(13)11-9(14-3)6-8(2)7-10(11)15-4/h6-7H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,13,9,10,6,7,8,5,11,4,1,2,3/E:(3,4)(6,7)(9,10)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s5;s6s7;s6s8;s3s4s5;s6;s3;s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30720.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=000231765.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000231765</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 15 8 16 11 13 11 7 8 11 9 10 12 9 10 17 18 19 20 21 14 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.3702 1.4505 1.3633 1.4489 1.3823 1.4612 1.2093 1.4233 1.406 1.4724 1.4099 1.3919 1.4926 1.3936 1.4139 1.0824 1.0872 1.1002 1.0987 1.1004 1.515 1.1051 1.104 1.098 1.101 1.0951 1.0937 1.094 1.0984 1.0964 1.0963 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 8 11 7 7 8 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 3 4 6 6 6 19 19 20 3 3 3 14 14 22 13 13 13 24 24 25 1 1 1 27 27 28 2 2 2 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 2 3 5 5 5 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 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="54">15 16 13 8 11 11 10 12 12 5 9 9 5 10 10 7 17 17 8 18 18 4 5 5 19 20 21 20 21 21 14 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">118.4779 120.6342 117.9671 116.4943 118.792 124.7094 120.1769 119.2511 120.572 112.7958 124.5168 122.6873 127.7453 110.5009 121.7527 119.0334 119.4712 121.4953 119.8542 121.7107 118.4351 121.1877 109.2348 129.5317 111.2465 112.9423 111.1574 107.0448 107.1153 107.028 109.8505 100.8923 108.676 113.1518 112.5224 111.0549 111.2614 110.9871 111.6992 106.8563 108.0959 107.7335 110.1783 110.2226 101.4733 112.2003 111.208 111.0612 110.2239 110.1605 101.5532 112.5123 110.8584 111.0071</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">15 15 7 7 7 16 16 8 8 8 13 13 11 11 11 8 8 11 11 7 7 11 11 7 7 8 8 10 10 12 12 9 9 12 12 9 9 9 10 10 10 1 1 5 5 2 2 5 5 3 3 3 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">7 7 15 15 15 8 8 16 16 16 11 11 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">5 9 27 28 29 5 10 30 31 32 4 5 14 22 23 1 9 1 9 2 10 2 10 3 4 3 4 7 17 7 17 8 18 8 18 19 20 21 19 20 21 6 17 6 17 6 18 6 18 24 25 26 24 25 26 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">-178.3689 1.5248 -63.0697 61.2891 179.0349 -0.5601 179.813 63.2855 -61.4596 -179.1589 -7.1974 175.0398 -75.474 164.8468 48.024 -179.7052 0.3988 1.008 -178.8879 -179.9483 -0.3593 -0.7087 178.8803 -93.2004 89.2812 87.5761 -89.9423 0.0566 179.9663 -179.9742 -0.0645 -0.0226 179.975 -179.9914 0.0062 58.8218 179.2253 -60.4568 -121.2092 -0.8057 119.5122 179.8621 -0.0457 -0.2543 179.8379 179.8373 -0.1603 0.1843 -179.8134 -49.7664 69.0839 -170.667 62.1263 -179.0235 -58.7743 -170.9819 -52.1317 68.1175</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7606 LenP2D= 24982.</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= 192 RedAO= T EigKep= 3.99D-04 NBF= 192</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 154</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="90">0.00111 0.00433 0.00523 0.00813 0.00868 0.01026 0.01473 0.01577 0.01672 0.01860 0.01975 0.01996 0.02013 0.02049 0.02071 0.02089 0.02113 0.02526 0.05093 0.05453 0.05657 0.05702 0.05825 0.07203 0.07277 0.09918 0.09972 0.10591 0.10629 0.11627 0.13769 0.15481 0.15781 0.15979 0.16000 0.16000 0.16000 0.16000 0.16006 0.16013 0.16024 0.16053 0.16119 0.16198 0.16680 0.19616 0.22444 0.23346 0.23808 0.24207 0.24473 0.25005 0.25042 0.25089 0.25252 0.26185 0.28619 0.30956 0.33097 0.33211 0.33271 0.33585 0.33652 0.33663 0.33796 0.33851 0.33866 0.33928 0.34021 0.34071 0.34216 0.34343 0.34390 0.34999 0.35135 0.35778 0.36106 0.38238 0.39190 0.39399 0.40195 0.42708 0.44670 0.45591 0.46300 0.47720 0.49125 0.51877 0.70060 0.90395</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.16210145D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00148364 0.00000137 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000106 0.00000021 0.00000021</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.65366 2.76474 2.64447 2.77635 2.63764 2.82800 2.37148 2.70405 2.68294 2.83953 2.68662 2.65297 2.86998 2.65958 2.68779 2.06704 2.06688 2.09062 2.08396 2.09074 2.89425 2.08226 2.08755 2.08480 2.08312 2.09024 2.09228 2.09258 2.07859 2.08446 2.09092 2.07971 2.05674 2.12440 2.03126 2.05243 2.04452 2.18277 2.07994 2.09346 2.10978 1.99356 2.16057 2.12840 2.21715 1.96447 2.10139 2.08863 2.08387 2.11060 2.11556 2.11721 2.05034 2.14730 1.94117 2.19472 1.94054 1.94542 1.94010 1.88247 1.87021 1.88196 1.92873 1.80540 1.89777 1.95753 1.94336 1.92567 1.93038 1.93182 1.91500 1.89705 1.89535 1.89343 1.94206 1.94272 1.83332 1.91415 1.91548 1.91459 1.94002 1.93869 1.82512 1.92033 1.92431 1.91339 -3.12653 -0.02328 -1.06944 1.07137 -3.14099 -0.17433 2.94695 1.31976 -0.82467 -2.88724 -0.13377 3.00939 -1.45360 2.73123 0.68435 3.09888 -0.00516 0.04209 -3.06194 3.12042 0.00058 -0.11339 3.04995 -1.29494 1.84827 1.93850 -1.20148 -0.00465 -3.13275 3.14058 0.01247 0.00019 -3.12831 3.13811 0.00961 1.03201 3.13307 -1.04999 -2.10589 -0.00482 2.09531 -3.09311 0.03478 0.00726 3.13516 -3.12095 0.00803 0.00184 3.13083 -0.96071 1.14286 -3.05126 1.04387 -3.13574 -1.04668 -3.07176 -0.96819 1.12088</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">-0.00004 0.00000 0.00010 0.00002 -0.00012 0.00009 0.00002 0.00001 0.00001 0.00007 0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00005 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">0.00013 -0.00007 0.00018 0.00001 -0.00024 0.00023 -0.00010 -0.00003 -0.00008 0.00010 -0.00006 0.00002 0.00001 -0.00003 -0.00008 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00002 -0.00003 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00034 0.00007 -0.00008 -0.00029 0.00037 0.00002 0.00002 -0.00004 -0.00007 -0.00003 0.00011 -0.00003 -0.00002 0.00005 -0.00009 0.00002 0.00006 -0.00001 -0.00008 0.00008 0.00011 -0.00005 -0.00006 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 -0.00021 -0.00010 -0.00006 0.00013 0.00007 0.00016 0.00005 -0.00015 0.00006 0.00002 0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00005 -0.00003 0.00006 0.00007 -0.00005 -0.00010 0.00043 0.00060 -0.00041 -0.00038 -0.00037 0.00165 0.00153 -0.00131 -0.00142 -0.00131 0.00007 0.00013 -0.00048 -0.00047 -0.00058 0.00018 0.00002 0.00014 -0.00002 -0.00021 -0.00009 -0.00020 -0.00008 -0.00143 -0.00137 -0.00145 -0.00138 -0.00003 0.00002 -0.00004 0.00001 -0.00003 -0.00001 -0.00003 0.00000 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 -0.00013 -0.00014 -0.00019 0.00004 -0.00001 0.00020 0.00018 0.00009 0.00007 -0.00060 -0.00065 -0.00071 -0.00078 -0.00083 -0.00089 -0.00042 -0.00047 -0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">-0.00008 0.00001 0.00012 0.00004 -0.00014 0.00017 0.00005 0.00000 0.00000 0.00015 0.00008 0.00002 -0.00006 -0.00002 0.00004 0.00005 0.00002 0.00005 0.00004 0.00004 -0.00010 -0.00001 0.00002 0.00004 0.00005 0.00001 0.00003 0.00003 0.00001 0.00003 -0.00002 0.00001 -0.00009 0.00013 0.00003 -0.00003 0.00010 -0.00012 -0.00004 -0.00001 0.00005 0.00004 -0.00004 0.00000 -0.00002 -0.00002 0.00006 0.00004 0.00007 -0.00011 -0.00003 0.00007 -0.00004 0.00011 0.00008 -0.00020 0.00006 0.00002 0.00005 -0.00005 -0.00005 -0.00004 0.00002 0.00001 -0.00005 -0.00003 0.00009 -0.00004 0.00004 0.00009 0.00007 -0.00011 0.00004 -0.00013 -0.00003 -0.00002 0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00007 0.00009 -0.00011 0.00011 0.00085 0.00079 -0.00075 -0.00078 -0.00074 -0.00125 -0.00049 0.00149 0.00139 0.00132 0.00005 0.00038 -0.00035 -0.00033 -0.00026 -0.00005 0.00001 0.00053 0.00058 0.00077 -0.00005 0.00015 -0.00066 -0.00014 0.00020 0.00048 0.00082 -0.00010 -0.00026 -0.00011 -0.00026 0.00006 -0.00008 0.00007 -0.00007 -0.00036 -0.00036 -0.00037 -0.00037 -0.00037 -0.00037 0.00013 0.00028 0.00007 0.00023 -0.00069 -0.00056 0.00001 0.00015 -0.00047 -0.00053 -0.00059 -0.00046 -0.00052 -0.00059 -0.00048 -0.00054 -0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">0.00004 -0.00006 0.00029 0.00005 -0.00037 0.00039 -0.00005 -0.00003 -0.00008 0.00025 0.00003 0.00004 -0.00005 -0.00005 -0.00003 0.00002 0.00000 0.00002 0.00002 0.00002 -0.00011 -0.00002 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00003 0.00001 -0.00011 -0.00020 0.00010 -0.00011 -0.00019 0.00026 -0.00003 0.00002 0.00001 -0.00004 -0.00007 0.00011 -0.00005 -0.00005 0.00011 -0.00004 0.00009 -0.00004 -0.00004 -0.00001 0.00005 0.00022 0.00004 -0.00026 0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00004 -0.00020 -0.00010 -0.00011 0.00010 0.00016 0.00012 0.00009 -0.00006 0.00013 -0.00010 0.00008 -0.00014 -0.00001 -0.00001 0.00005 0.00001 -0.00005 0.00002 0.00006 -0.00007 -0.00001 0.00017 -0.00016 0.00001 0.00128 0.00139 -0.00116 -0.00116 -0.00111 0.00039 0.00104 0.00018 -0.00003 0.00001 0.00012 0.00051 -0.00084 -0.00080 -0.00084 0.00014 0.00003 0.00067 0.00056 0.00056 -0.00013 -0.00005 -0.00074 -0.00156 -0.00116 -0.00096 -0.00056 -0.00013 -0.00024 -0.00015 -0.00026 0.00003 -0.00008 0.00005 -0.00007 -0.00047 -0.00048 -0.00049 -0.00048 -0.00049 -0.00051 -0.00001 0.00010 0.00010 0.00022 -0.00049 -0.00038 0.00011 0.00022 -0.00107 -0.00117 -0.00130 -0.00124 -0.00135 -0.00148 -0.00090 -0.00100 -0.00113</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.65370 2.76467 2.64477 2.77640 2.63726 2.82840 2.37143 2.70402 2.68286 2.83978 2.68664 2.65301 2.86993 2.65953 2.68776 2.06706 2.06688 2.09064 2.08397 2.09075 2.89413 2.08224 2.08753 2.08480 2.08315 2.09023 2.09230 2.09258 2.07861 2.08447 2.09089 2.07972 2.05664 2.12420 2.03135 2.05232 2.04433 2.18302 2.07991 2.09348 2.10979 1.99353 2.16050 2.12851 2.21710 1.96443 2.10150 2.08859 2.08396 2.11056 2.11553 2.11720 2.05038 2.14752 1.94121 2.19445 1.94058 1.94543 1.94013 1.88243 1.87019 1.88192 1.92854 1.80531 1.89766 1.95763 1.94351 1.92578 1.93046 1.93176 1.91513 1.89696 1.89543 1.89329 1.94205 1.94271 1.83336 1.91416 1.91543 1.91461 1.94008 1.93862 1.82511 1.92050 1.92415 1.91340 -3.12525 -0.02189 -1.07059 1.07020 3.14108 -0.17394 2.94799 1.31994 -0.82470 -2.88723 -0.13365 3.00989 -1.45443 2.73043 0.68351 3.09901 -0.00513 0.04276 -3.06138 3.12098 0.00044 -0.11344 3.04921 -1.29650 1.84711 1.93753 -1.20204 -0.00478 -3.13300 3.14043 0.01222 0.00022 -3.12840 3.13815 0.00954 1.03154 3.13260 -1.05048 -2.10637 -0.00531 2.09480 -3.09313 0.03488 0.00737 3.13537 -3.12144 0.00766 0.00195 3.13105 -0.96178 1.14169 -3.05255 1.04263 -3.13709 -1.04815 -3.07266 -0.96919 1.11975</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">0.000121 0.000021 0.006399 0.001484</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">-2.043172e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 4 5 5 5 6 6 6 7 8 9 10 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">7 15 8 16 11 13 11 7 8 11 9 10 12 9 10 17 18 19 20 21 14 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4043 1.463 1.3994 1.4692 1.3958 1.4965 1.2549 1.4309 1.4198 1.5026 1.4217 1.4039 1.5187 1.4074 1.4223 1.0938 1.0937 1.1063 1.1028 1.1064 1.5316 1.1019 1.1047 1.1032 1.1023 1.1061 1.1072 1.1073 1.0999 1.103 1.1065 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">7 8 11 7 7 8 9 9 10 1 1 5 2 2 5 6 6 7 6 6 8 3 3 4 6 6 6 19 19 20 3 3 3 14 14 22 13 13 13 24 24 25 1 1 1 27 27 28 2 2 2 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 2 3 5 5 5 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 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="54">15 16 13 8 11 11 10 12 12 5 9 9 5 10 10 7 17 17 8 18 18 4 5 5 19 20 21 20 21 21 14 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="54">117.8428 121.7192 116.3824 117.5955 117.1426 125.0633 119.1716 119.9465 120.8816 114.2227 123.7914 121.9483 127.0333 112.5559 120.4007 119.6699 119.397 120.9286 121.2129 121.3074 117.4756 123.0311 111.2208 125.748 111.1845 111.4642 111.1596 107.8574 107.1551 107.8282 110.5083 103.4419 108.7343 112.158 111.3461 110.3327 110.6025 110.6853 109.7212 108.693 108.5958 108.4853 111.2719 111.3098 105.0414 109.6727 109.7489 109.6979 111.1551 111.0787 104.5717 110.0267 110.2549 109.6292</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">15 15 7 7 7 16 16 8 8 8 13 13 11 11 11 8 8 11 11 7 7 11 11 7 7 8 8 10 10 12 12 9 9 12 12 9 9 9 10 10 10 1 1 5 5 2 2 5 5 3 3 3 22 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">7 7 15 15 15 8 8 16 16 16 11 11 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">5 9 27 28 29 5 10 30 31 32 4 5 14 22 23 1 9 1 9 2 10 2 10 3 4 3 4 7 17 7 17 8 18 8 18 19 20 21 19 20 21 6 17 6 17 6 18 6 18 24 25 26 24 25 26 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">-179.1369 -1.3341 -61.2742 61.3847 180.0347 -9.9885 168.8478 75.6169 -47.2503 -165.4265 -7.6643 172.4253 -83.285 156.4882 39.2105 177.5526 -0.2954 2.4115 -175.4365 178.7871 0.0331 -6.4965 174.7495 -74.1944 105.8982 111.0677 -68.8398 -0.2663 -179.4936 179.942 0.7148 0.0107 -179.2392 179.8004 0.5504 59.1295 179.5119 -60.1597 -120.6585 -0.2761 120.0522 -177.2224 1.9928 0.4161 179.6312 -178.8174 0.4604 0.1056 179.3833 -55.0446 65.4813 -174.8241 59.8093 -179.6647 -59.9702 -175.9989 -55.4729</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.313258"
                                 y3="1.930852"
                                 z3="-0.127621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.10911"
                                 y3="-2.791757"
                                 z3="0.755747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.04525"
                                 y3="-0.246806"
                                 z3="-0.540631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.828547"
                                 y3="0.256353"
                                 z3="1.651242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.114286"
                                 y3="-0.343168"
                                 z3="0.323435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.880841"
                                 y3="-0.738193"
                                 z3="-0.218682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.968562"
                                 y3="0.729588"
                                 z3="-0.057479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.706673"
                                 y3="-1.615156"
                                 z3="0.413417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.325083"
                                 y3="0.553341"
                                 z3="-0.323649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.080554"
                                 y3="-1.816634"
                                 z3="0.147119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.301287"
                                 y3="-0.055505"
                                 z3="0.608533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.333128"
                                 y3="-0.932607"
                                 z3="-0.503247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.46582"
                                 y3="0.09328"
                                 z3="-0.501839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.636186"
                                 y3="1.597853"
                                 z3="-0.552495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.076172"
                                 y3="3.115901"
                                 z3="-0.470703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.30441"
                                 y3="-2.837676"
                                 z3="1.070864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.957831"
                                 y3="1.383758"
                                 z3="-0.60953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.483004"
                                 y3="-2.822688"
                                 z3="0.236006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.585135"
                                 y3="-0.614318"
                                 z3="-1.525789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.652708"
                                 y3="-1.979064"
                                 z3="-0.40372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.955298"
                                 y3="-0.338996"
                                 z3="0.183282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.827398"
                                 y3="-0.415857"
                                 z3="-1.413552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.911436"
                                 y3="-0.352496"
                                 z3="0.404585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.052999"
                                 y3="2.037218"
                                 z3="-1.37257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.281263"
                                 y3="2.066451"
                                 z3="0.378424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.68467"
                                 y3="1.882188"
                                 z3="-0.690355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.487856"
                                 y3="3.020605"
                                 z3="-1.479487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.853624"
                                 y3="3.294962"
                                 z3="0.27781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.301813"
                                 y3="3.89381"
                                 z3="-0.4294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.513793"
                                 y3="-2.234646"
                                 z3="1.962299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.895444"
                                 y3="-2.522927"
                                 z3="0.202855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.448734"
                                 y3="-3.905966"
                                 z3="1.278833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O4/c1-5-16-12(13)11-9(14-3)6-8(2)7-10(11)15-4/h6-7H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,13,9,10,6,7,8,5,11,4,1,2,3/E:(3,4)(6,7)(9,10)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s5;s6s7;s6s8;s3s4s5;s6;s3;s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            dictRef="x:label"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-6.9544 -0.8668 -4.8101</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.5378 3.2062 -12.7440 -6.9544 -0.8668 -4.8101</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">28.2087 72.5109 -31.7074 6.9826 11.6779 -23.9467 3.3183 14.3788 -8.2077 -6.3037</array>
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                  </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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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a32"
                                 x3="1.388593"
                                 y3="-4.192914"
                                 z3="1.068015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O4/c1-5-16-12(13)11-9(14-3)6-8(2)7-10(11)15-4/h6-7H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,13,9,10,6,7,8,5,11,4,1,2,3/E:(3,4)(6,7)(9,10)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s5;s6s7;s6s8;s3s4s5;s6;s3;s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.901602 0.000000 2.946659 3.960405 0.000000 3.483571 3.544348 2.330800 0.000000 2.380821 2.523333 2.392559 2.456829 0.000000 3.759289 3.665034 5.075224 5.171509 2.868400 0.000000 1.404255 3.774507 3.080707 3.422436 1.430923 2.445984 0.000000 3.680175 1.399394 3.478844 3.293066 1.419752 2.462406 2.438315 0.000000 2.480127 4.223802 4.401603 4.686333 2.481849 1.421696 1.407388 2.834047 0.000000 4.203700 2.346966 4.691700 4.593546 2.466259 1.403892 2.802657 1.422317 2.436770 0.000000 2.693725 3.130654 1.395776 1.254933 1.502613 4.365530 2.503435 2.593196 3.818867 3.878012 0.000000 5.025782 4.884193 6.558676 6.661873 4.387123 1.518728 3.836649 3.857306 2.546258 2.542862 5.883501 0.000000 3.946005 5.141783 1.496514 2.764510 3.777115 6.533210 4.408552 4.853597 5.781449 6.133179 2.458475 8.023543 0.000000 3.748805 6.244793 2.488221 3.347070 4.424484 7.020459 4.649936 5.714097 6.018484 6.878701 3.200297 8.465183 1.531570 0.000000 1.463036 6.203832 4.283726 4.868135 3.729089 4.293968 2.455907 4.892051 2.873130 5.106792 4.152881 5.241449 5.138959 4.637822 0.000000 5.289470 1.469182 3.522580 3.112796 3.036229 4.946414 4.454684 2.505728 5.239823 3.727274 2.915636 6.262811 4.378378 5.662108 6.712286 0.000000 2.760322 5.316465 5.150760 5.528263 3.473949 2.178152 2.181665 3.927844 1.093831 3.425215 4.683880 2.740924 6.449636 6.478056 2.554602 6.319772 0.000000 5.295842 2.484691 5.560005 5.365533 3.437397 2.182425 3.895852 2.157484 3.440567 1.093746 4.745914 2.776388 6.974067 7.830724 6.184570 3.941067 4.345496 0.000000 5.253015 5.569142 6.844313 7.279465 4.894866 2.178255 4.190018 4.505455 2.860964 3.278428 6.371257 1.106308 8.311648 8.717610 5.286471 6.880285 2.791679 3.547401 0.000000 5.911357 4.827520 7.112880 7.114465 4.900870 2.179076 4.624379 4.069406 3.467928 2.648859 6.390038 1.102784 8.590723 9.174952 6.265140 6.270157 3.812762 2.420971 1.785577 0.000000 5.240251 5.574289 7.124008 6.999645 4.896815 2.177989 4.193783 4.504293 2.867490 3.274737 6.342549 1.106370 8.537589 8.828009 5.267250 6.948518 2.796230 3.546021 1.780457 1.785296 0.000000 4.644220 5.605158 2.054349 3.751129 4.436963 7.061992 5.056575 5.401738 6.357637 6.642217 3.286371 8.514482 1.101884 2.198376 5.757221 4.764282 7.010159 7.432242 8.699677 9.052530 9.123644 0.000000 4.608568 5.010184 2.126458 2.441389 4.058398 6.916612 4.923459 4.967893 6.300794 6.341839 2.596025 8.432512 1.104686 2.190376 5.890091 4.037221 7.060540 7.094327 8.838800 8.911533 8.927165 1.811184 0.000000 3.400124 6.580515 2.710341 4.019131 4.523065 6.845642 4.455971 5.871926 5.728306 6.891284 3.579536 8.214331 2.179898 1.103231 4.044996 6.171242 6.045158 7.893446 8.338778 9.001290 8.578030 2.549874 3.104200 0.000000 3.426930 6.117446 2.794225 2.884655 4.207991 6.755480 4.371085 5.523345 5.730644 6.654742 3.008236 8.189766 2.180274 1.102339 4.304895 5.650647 6.171303 7.624567 8.541692 8.916461 8.434422 3.109535 2.513156 1.792151 0.000000 4.823342 7.158717 3.443314 4.157764 5.485996 8.121875 5.754912 6.735292 7.122823 7.942113 4.184660 9.570542 2.170825 1.106105 5.615006 6.429800 7.562038 8.870103 9.817857 10.272093 9.928917 2.538963 2.555949 1.794119 1.792152 0.000000 2.131124 6.475066 4.653900 5.605165 4.107920 4.234715 2.779950 5.136886 2.869809 5.177888 4.711158 5.012050 5.608011 5.231632 1.107188 7.060073 2.358545 6.215508 4.830176 6.058633 5.136404 6.055167 6.459732 4.497124 5.091585 6.203698 0.000000 2.131715 6.454498 5.074231 5.236476 4.100438 4.200352 2.781383 5.112000 2.854582 5.141938 4.675665 4.972162 5.964260 5.453241 1.107348 7.110543 2.347102 6.176663 5.115911 6.015393 4.772967 6.679127 6.598988 4.976068 4.945465 6.419904 1.810406 0.000000 2.045877 6.947245 4.468975 5.100809 4.425732 5.360430 3.330020 5.710589 3.944817 6.085105 4.510640 6.340887 5.019469 4.214807 1.099943 7.275417 3.648812 7.174331 6.371975 7.360424 6.346095 5.628058 5.807358 3.534835 3.884654 5.067101 1.805202 1.804768 0.000000 5.253694 2.131883 3.533063 2.452335 3.181365 5.370906 4.590380 2.939815 5.512897 4.239455 2.709270 6.741485 4.154745 5.315510 6.697034 1.103047 6.564173 4.550933 7.441451 6.821262 7.290868 4.726520 3.606980 5.973313 5.156304 6.019594 7.206321 7.035537 7.164012 0.000000 4.964930 2.133554 2.784841 3.104091 2.930451 5.089816 4.282418 2.754876 5.191031 4.027154 2.618144 6.461260 3.625706 5.015260 6.384654 1.106465 6.224910 4.396791 6.927631 6.581303 7.214353 3.839010 3.444370 5.451245 5.195961 5.765605 6.650125 6.941161 6.874703 1.810223 0.000000 6.367436 2.045301 4.507011 4.127692 4.079606 5.676404 5.475411 3.341420 6.146051 4.355297 4.005634 6.867234 5.254813 6.615631 7.777625 1.100533 7.235517 4.310868 7.487064 6.714821 7.601176 5.514898 4.831807 7.153330 6.656078 7.310988 8.078757 8.165692 8.360979 1.807874 1.803764 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7000936 0.4138343 0.2772847</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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8256 NPrTT= 42000 LenC2= 7569 LenP2D= 24783.</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= 192 RedAO= T EigKep= 4.14D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32.</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">-766.446842312939</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.454108351046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007266038106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.639696526893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185588175847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.104990343517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.534706183375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.717207414883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.612217071366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.763031359997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045823945114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765259698147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002228338150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765300468583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040770436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765308106801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007638218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765325478298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017371498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765325394006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000084292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765325762446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000368439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765325845198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000082752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765325877824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765325879783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765325879855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.765325879871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-766.765325880</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">7.640599475198e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.095832105215e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.413313069125e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   939524096 MDV=   767739931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739931 LenY=   767702626</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=  18528 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">-6.64390827e-02 6.04498169e-01 -7.36034095e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012872573 0.010621840 0.000699253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005620756 -0.016148549 0.003790580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011936170 -0.004161264 -0.018628028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021064819 0.019777400 0.060948232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020030258 -0.005356185 0.000381533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002482096 -0.003433437 0.000184753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003641975 -0.010235682 0.003397642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012260178 0.003473630 -0.002449938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000376418 -0.000543955 -0.000115665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002140826 0.007357823 -0.002111107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009545473 -0.012005410 -0.042533235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012907640 -0.002090317 -0.002390424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006955245 -0.006319938 -0.005495410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000288602 0.010042835 0.003715177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014299624 0.001435192 0.002829576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000981232 -0.012701829 0.002578873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004157467 0.006164742 -0.002023272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000524293 -0.003533826 0.000469020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001492797 0.001878844 -0.003745893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000853465 -0.003225600 0.000763283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002816545 0.002743331 0.002025353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006003143 0.002563714 0.002881869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003317876 0.000778069 0.000333042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001497566 -0.000769071 -0.004651266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137811 -0.000699904 0.002034296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006933647 0.000058432 -0.000982674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005302902 0.002541589 -0.006684608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007164428 0.003790538 0.002880286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004794384 0.006544265 -0.002114901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005021677 0.001383534 0.003235855</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005395664 0.000528098 -0.001060279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007828163 -0.000458907 0.001838078</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060948232</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010160304</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778501084277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778546805453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045721176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778546923083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778547085360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778547169565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778547174127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778547174252</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">-766.778547174306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778547174286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-766.778547174</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.631426486387e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.062176073898e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.397124622278e+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=175378598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131510 IEndB=      131510 NGot=   939524096 MDV=   767739931</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739931 LenY=   767702626</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=  18528 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="192">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                     <array dataType="xsd:string" dictRef="x:label" size="192">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="192">-18.797296 -18.794035 -18.788393 -18.755459 -10.028222 -9.970446 -9.970424 -9.952978 -9.950915 -9.940013 -9.919201 -9.917433 -9.897898 -9.892544 -9.892429 -9.888143 -1.000530 -0.970668 -0.962758 -0.922332 -0.780209 -0.719091 -0.692070 -0.688962 -0.644325 -0.642048 -0.620051 -0.586625 -0.537209 -0.536216 -0.506090 -0.474358 -0.458337 -0.452019 -0.437324 -0.418818 -0.413531 -0.404179 -0.403245 -0.391325 -0.386572 -0.380071 -0.373803 -0.372930 -0.353802 -0.347741 -0.336297 -0.331853 -0.330005 -0.322228 -0.316451 -0.298906 -0.289666 -0.280902 -0.273216 -0.252561 -0.243752 -0.229215 -0.197479 -0.185330 -0.054079 -0.025818 -0.020651 0.036909 0.051642 0.062034 0.081931 0.090032 0.098034 0.103970 0.105877 0.109163 0.120847 0.144939 0.145522 0.153415 0.156741 0.162806 0.164409 0.170938 0.173936 0.181442 0.184100 0.185209 0.187842 0.196944 0.203538 0.214622 0.226454 0.227907 0.236103 0.238806 0.250306 0.256968 0.264872 0.270274 0.278579 0.284894 0.291591 0.292307 0.306763 0.309827 0.311659 0.314072 0.332165 0.343180 0.350699 0.367068 0.368505 0.370642 0.386341 0.393619 0.411903 0.420021 0.428041 0.437424 0.441149 0.447758 0.453944 0.458659 0.475410 0.497099 0.510165 0.517652 0.551965 0.557494 0.589258 0.621464 0.629131 0.662376 0.672566 0.702436 0.727201 0.746461 0.768679 0.788875 0.806240 0.812810 0.821431 0.844388 0.847057 0.874594 0.876819 0.892065 0.894944 0.904244 0.974994 0.988511 0.997808 1.007468 1.016729 1.038332 1.048256 1.060144 1.069159 1.073631 1.086277 1.093298 1.102738 1.108002 1.124758 1.147253 1.169700 1.173583 1.204781 1.214476 1.252416 1.280152 1.286412 1.323483 1.372089 1.435861 1.701898 1.747101 1.785677 1.838131 22.297426 22.490745 22.505779 22.517843 22.547576 22.572182 22.611193 22.620626 22.639570 22.700749 22.714018 22.804162 41.527885 41.538421 41.568372 41.580750</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="192">29.115572 29.116211 29.116373 29.116707 15.955725 15.955321 15.956833 15.958212 15.959608 15.957797 15.956224 15.952301 15.953220 15.955853 15.953287 15.956884 2.471055 2.541707 2.551146 2.817155 1.593906 1.589219 1.565432 1.707710 1.586207 1.578269 1.613963 1.630759 1.641710 1.627136 1.550627 1.600375 1.470652 1.519457 1.526609 1.358176 1.204332 1.272301 1.647302 1.572846 1.473925 1.498821 1.278917 1.001138 1.297897 1.264235 1.304439 1.333417 1.460764 1.362781 1.484760 1.570947 1.937900 2.148541 2.158503 1.941774 2.021042 2.301181 1.840088 1.716077 2.154339 1.793865 1.690886 2.029427 1.950703 2.072849 1.123393 1.223090 1.421800 1.428746 1.607250 1.291661 1.198979 1.730627 1.377135 1.204268 1.197714 1.214142 1.403596 1.333578 1.159338 1.151959 1.266454 1.358459 1.270805 1.509719 1.785402 1.931769 1.124921 1.366061 1.100858 1.549784 1.481730 1.676337 1.988575 1.473223 1.507859 1.681512 1.774043 1.511450 1.521344 1.638602 1.623744 1.734656 1.761315 1.890887 1.709659 1.813764 1.893313 1.760739 1.981467 1.845592 2.292691 2.209454 2.295420 1.919793 2.893649 2.317263 1.648427 1.595063 1.746691 2.036582 2.055986 2.234647 2.360168 1.824031 2.725731 3.346093 2.380511 2.181365 2.076598 2.331791 2.515252 2.424488 2.656579 2.565662 2.704617 2.640098 2.766631 2.771538 2.790605 2.734340 2.896870 2.731916 3.054438 2.819940 2.910401 2.792904 2.788875 2.964814 2.769435 2.749345 2.573896 2.794145 2.592090 2.584340 2.676055 2.636341 2.628046 2.852476 2.703574 2.728398 2.865328 2.789523 2.887515 2.920382 2.905283 2.790166 3.089619 2.717371 3.093888 3.039696 5.225178 5.262317 5.338174 5.436083 57.408843 57.405600 57.396806 57.392510 57.404431 57.402951 57.406729 57.380733 57.389859 57.396982 57.397759 57.385391 105.847583 105.842691 105.841465 105.840411</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.631426486387D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2724.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T02:05:08.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.271253 -0.254948 -0.247339 -0.196011 0.050712 0.576634 0.261995 0.258247 -0.582255 -0.641419 0.121961 -0.833377 -0.256477 -0.681425 -0.531554 -0.551437 0.250369 0.265185 0.228426 0.231136 0.229326 0.216798 0.222031 0.231834 0.258174 0.218021 0.224523 0.226839 0.243949 0.248637 0.247714 0.234984</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">-9.97045 -9.97042 -9.95298 -9.95092 -9.94001 -9.91920 -9.91743 -9.89790 -9.89254 -9.89243 -9.88814 -1.00053 -0.97067 -0.96276 -0.92233 -0.78021 -0.71909 -0.69207 -0.68896 -0.64432 -0.64205 -0.62005 -0.58663 -0.53721 -0.53622 -0.50609 -0.47436 -0.45834 -0.45202 -0.43732 -0.41882 -0.41353 -0.40418 -0.40325 -0.39133 -0.38657 -0.38007 -0.37380 -0.37293 -0.35380 -0.34774 -0.33630 -0.33185 -0.33000 -0.32223 -0.31645 -0.29891 -0.28967 -0.28090 -0.27322 -0.25256 -0.24375 -0.22921 -0.19748 -0.18533</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.05408 -0.02582 -0.02065 0.03691 0.05164 0.06203 0.08193 0.09003 0.09803 0.10397 0.10588 0.10916 0.12085 0.14494 0.14552 0.15342 0.15674 0.16281 0.16441 0.17094 0.17394 0.18144 0.18410 0.18521 0.18784 0.19694 0.20354 0.21462 0.22645 0.22791 0.23610 0.23881 0.25031 0.25697 0.26487 0.27027 0.27858 0.28489 0.29159 0.29231 0.30676 0.30983 0.31166 0.31407 0.33216 0.34318 0.35070 0.36707 0.36851 0.37064 0.38634 0.39362 0.41190 0.42002 0.42804 0.43742 0.44115 0.44776 0.45394 0.45866 0.47541 0.49710 0.51017 0.51765 0.55196 0.55749 0.58926 0.62146 0.62913 0.66238 0.67257 0.70244 0.72720 0.74646 0.76868 0.78887 0.80624 0.81281 0.82143 0.84439 0.84706 0.87459 0.87682 0.89207 0.89494 0.90424 0.97499 0.98851 0.99781 1.00747 1.01673 1.03833 1.04826 1.06014 1.06916 1.07363 1.08628 1.09330 1.10274 1.10800 1.12476 1.14725 1.16970 1.17358 1.20478 1.21448 1.25242 1.28015 1.28641 1.32348 1.37209 1.43586 1.70190 1.74710 1.78568 1.83813 22.29743 22.49075 22.50578 22.51784 22.54758 22.57218 22.61119 22.62063 22.63957 22.70075 22.71402 22.80416 41.52788 41.53842 41.56837 41.58075</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="192">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="192">-18.79730 -18.79404 -18.78839 -18.75546 -10.02822 -9.97045 -9.97042 -9.95298 -9.95092 -9.94001 -9.91920 -9.91743 -9.89790 -9.89254 -9.89243 -9.88814 -1.00053 -0.97067 -0.96276 -0.92233 -0.78021 -0.71909 -0.69207 -0.68896 -0.64432 -0.64205 -0.62005 -0.58663 -0.53721 -0.53622 -0.50609 -0.47436 -0.45834 -0.45202 -0.43732 -0.41882 -0.41353 -0.40418 -0.40325 -0.39133 -0.38657 -0.38007 -0.37380 -0.37293 -0.35380 -0.34774 -0.33630 -0.33185 -0.33000 -0.32223 -0.31645 -0.29891 -0.28967 -0.28090 -0.27322 -0.25256 -0.24375 -0.22921 -0.19748 -0.18533 -0.05408 -0.02582 -0.02065 0.03691 0.05164 0.06203 0.08193 0.09003 0.09803 0.10397 0.10588 0.10916 0.12085 0.14494 0.14552 0.15342 0.15674 0.16281 0.16441 0.17094 0.17394 0.18144 0.18410 0.18521 0.18784 0.19694 0.20354 0.21462 0.22645 0.22791 0.23610 0.23881 0.25031 0.25697 0.26487 0.27027 0.27858 0.28489 0.29159 0.29231 0.30676 0.30983 0.31166 0.31407 0.33216 0.34318 0.35070 0.36707 0.36851 0.37064 0.38634 0.39362 0.41190 0.42002 0.42804 0.43742 0.44115 0.44776 0.45394 0.45866 0.47541 0.49710 0.51017 0.51765 0.55196 0.55749 0.58926 0.62146 0.62913 0.66238 0.67257 0.70244 0.72720 0.74646 0.76868 0.78887 0.80624 0.81281 0.82143 0.84439 0.84706 0.87459 0.87682 0.89207 0.89494 0.90424 0.97499 0.98851 0.99781 1.00747 1.01673 1.03833 1.04826 1.06014 1.06916 1.07363 1.08628 1.09330 1.10274 1.10800 1.12476 1.14725 1.16970 1.17358 1.20478 1.21448 1.25242 1.28015 1.28641 1.32348 1.37209 1.43586 1.70190 1.74710 1.78568 1.83813 22.29743 22.49075 22.50578 22.51784 22.54758 22.57218 22.61119 22.62063 22.63957 22.70075 22.71402 22.80416 41.52788 41.53842 41.56837 41.58075</array>
                        <matrix cols="192"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="192">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="192">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="192">1.13231 0.85937 0.94305 0.90705 1.17282 0.97251 1.28785 0.38123 0.16629 0.45290 1.13231 0.85939 0.94366 0.89704 1.03544 1.11335 1.28528 0.21555 0.32980 0.45914 1.13245 0.85922 0.95491 0.90011 1.02593 1.22846 1.15020 0.21644 0.45180 0.32490 1.13253 0.85914 0.97456 0.86902 1.25660 1.02674 1.09189 0.39025 0.37921 0.25956 1.17416 0.81395 0.73879 0.43224 0.87443 0.89747 0.88725 -0.05757 -0.04350 0.22663 1.17443 0.81399 0.75883 0.38822 0.89968 0.90476 0.76361 -0.13571 -0.26403 0.15541 1.17446 0.81378 0.77436 0.34120 0.91639 0.79133 0.81699 -0.02487 -0.05415 0.17515 1.17447 0.81383 0.77349 0.34473 0.91764 0.80877 0.79621 -0.05850 0.00748 0.18007 1.17424 0.81404 0.73736 0.56658 0.89453 0.92034 0.84526 0.15302 0.14954 0.29150 1.17430 0.81403 0.74431 0.56787 0.89140 0.92969 0.82271 0.21451 0.20392 0.25490 1.17461 0.81371 0.80051 0.30020 0.89326 0.73031 0.81626 0.09047 0.18306 0.05649 1.17419 0.81430 0.72335 0.73577 0.87102 0.93627 0.92454 0.15200 0.25921 0.22612 1.17445 0.81419 0.75108 0.60583 0.68721 0.90340 0.98291 0.07730 0.08807 0.17702 1.17423 0.81440 0.72869 0.67287 0.92552 0.85198 0.94024 0.20072 0.10552 0.24115 1.17435 0.81430 0.74851 0.68712 0.91775 0.77528 0.94191 0.18468 0.11334 0.17506 1.17434 0.81428 0.74795 0.69903 0.68709 0.97333 0.97800 0.05724 0.20692 0.19878 0.51509 0.24050 0.51180 0.22933 0.50790 0.26356 0.51135 0.25868 0.50775 0.26287 0.51629 0.26427 0.51064 0.25921 0.50855 0.26353 0.50845 0.23891 0.50738 0.28267 0.51169 0.26608 0.51153 0.26469 0.51300 0.24475 0.51030 0.23044 0.51205 0.25709 0.51340 0.25432</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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.275388 -0.270956 -0.244423 -0.239505 0.056142 0.540811 0.275354 0.241808 -0.546419 -0.617627 0.141122 -0.816768 -0.261471 -0.655328 -0.532300 -0.536958 0.244410 0.258877 0.228546 0.229965 0.229380 0.219438 0.230149 0.227919 0.252638 0.209944 0.222233 0.223772 0.242248 0.259258 0.230855 0.232277</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">-7.67575670e-02 7.28142579e-01 -9.43401390e-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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1951 1.8508 -2.3979</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0353</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6999 -0.9644 -3.5058</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.4893 4.0021 -14.4914 -5.6999 -0.9644 -3.5058</array>
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                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2866.8078 -1659.9123 -407.1070 -147.6979 -92.3832 -266.4200 182.4948 -78.2655 219.7797 -758.4687 -607.8902 -362.1927 58.1064 0.1856 -81.1827</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.722E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.86E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.7985106,2.9754852,-10.7739958,-4.2377638,-0.7170247,-2.6064974</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0767576 0.7281426 -0.9434014</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="-0.17203123"
                        y3="1.81855646"
                        z3="-0.33588002">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013949 -0.000030114 -0.000031694</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000018982 -0.000067188 0.000021057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000148930 -0.000048748 0.000106976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000023403 -0.000018467 0.000030957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000037165 -0.000053670 -0.000003808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000040431 -0.000026662 0.000006219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000011398 0.000028976 0.000014860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000031329 0.000098950 -0.000050644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031009 0.000017665 0.000001056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000016316 -0.000010297 0.000015780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000148931 0.000083894 -0.000128576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000050460 0.000012936 0.000009318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000100424 0.000061413 0.000007981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000022027 -0.000070740 -0.000039767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000465 -0.000005465 0.000024219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000024937 0.000004472 0.000002329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004118 0.000020296 -0.000016913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000721 -0.000001439 0.000003418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000012739 0.000005562 -0.000010477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000010025 -0.000006415 -0.000002099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013331 0.000005700 0.000005202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012977 -0.000004758 0.000002546</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000576 -0.000011669 -0.000001175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000006893 0.000007870 -0.000004154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000007700 0.000016556 0.000006030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002305 0.000008423 0.000021168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004320 -0.000001759 -0.000014167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004709 -0.000002402 -0.000000175</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000002770 0.000007108 -0.000004725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000001370 -0.000013516 0.000015144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000014114 -0.000003970 0.000002077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002465 -0.000002544 0.000012039</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2031836"
                        y3="-2.91559864"
                        z3="0.93396621"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.07064465"
                        y3="-0.07112316"
                        z3="-0.62278381"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.86661329"
                        y3="-0.14168425"
                        z3="1.69799651"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.10821771"
                        y3="-0.48128251"
                        z3="0.2764753"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.93850178"
                        y3="-0.71805759"
                        z3="-0.12495995"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.89577247"
                        y3="0.62656142"
                        z3="-0.17071728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.77823149"
                        y3="-1.70938603"
                        z3="0.51842358"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.28414349"
                        y3="0.51913349"
                        z3="-0.37474498"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.18224852"
                        y3="-1.81514204"
                        z3="0.31708167"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.34413359"
                        y3="-0.21991381"
                        z3="0.5596859"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.43666702"
                        y3="-0.84064107"
                        z3="-0.34177483"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.49437093"
                        y3="0.36656592"
                        z3="-0.4779178"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.57609606"
                        y3="1.8897325"
                        z3="-0.3401137"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.90417423"
                        y3="3.00756613"
                        z3="-0.77257029"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.25328328"
                        y3="-3.10519622"
                        z3="0.96935114"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.87109059"
                        y3="1.37861816"
                        z3="-0.71126312"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.64768085"
                        y3="-2.78632096"
                        z3="0.50804132"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.70925644"
                        y3="-0.61020041"
                        z3="-1.38891861"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.79524006"
                        y3="-1.85858428"
                        z3="-0.11517222"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.99264769"
                        y3="-0.13426028"
                        z3="0.30317965"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.96847228"
                        y3="0.00715764"
                        z3="-1.4053888"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.93399656"
                        y3="-0.14072193"
                        z3="0.39941853"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.07086676"
                        y3="2.3838361"
                        z3="-1.18729923"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.10063138"
                        y3="2.22196819"
                        z3="0.59727872"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.63563233"
                        y3="2.20705594"
                        z3="-0.32757766"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.36384667"
                        y3="2.85320588"
                        z3="-1.76792911"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.68573187"
                        y3="3.29023917"
                        z3="-0.04080381"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.14697381"
                        y3="3.80315677"
                        z3="-0.83221121"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.7016218"
                        y3="-2.58476804"
                        z3="1.83240404"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.72298415"
                        y3="-2.75585883"
                        z3="0.03041091"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.38859347"
                        y3="-4.19291372"
                        z3="1.06801495"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O4/c1-5-16-12(13)11-9(14-3)6-8(2)7-10(11)15-4/h6-7H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,13,9,10,6,7,8,5,11,4,1,2,3/E:(3,4)(6,7)(9,10)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s5;s6s7;s6s8;s3s4s5;s6;s3;s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000231765</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O4)]</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="-0.17203"
                        y3="1.81856"
                        z3="-0.33588"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.20318"
                        y3="-2.9156"
                        z3="0.93397"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.07064"
                        y3="-0.07112"
                        z3="-0.62278"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.86661"
                        y3="-0.14168"
                        z3="1.6980"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.10822"
                        y3="-0.48128"
                        z3="0.27648"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.9385"
                        y3="-0.71806"
                        z3="-0.12496"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.89577"
                        y3="0.62656"
                        z3="-0.17072"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.77823"
                        y3="-1.70939"
                        z3="0.51842"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.28414"
                        y3="0.51913"
                        z3="-0.37475"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.18225"
                        y3="-1.81514"
                        z3="0.31708"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.34413"
                        y3="-0.21991"
                        z3="0.55969"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.43667"
                        y3="-0.84064"
                        z3="-0.34178"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.49437"
                        y3="0.36657"
                        z3="-0.47792"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5761"
                        y3="1.88973"
                        z3="-0.34011"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.90417"
                        y3="3.00757"
                        z3="-0.77257"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.25328"
                        y3="-3.1052"
                        z3="0.96935"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.87109"
                        y3="1.37862"
                        z3="-0.71126"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.64768"
                        y3="-2.78632"
                        z3="0.50804"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.70926"
                        y3="-0.6102"
                        z3="-1.38892"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.79524"
                        y3="-1.85858"
                        z3="-0.11517"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.99265"
                        y3="-0.13426"
                        z3="0.30318"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.96847"
                        y3="0.00716"
                        z3="-1.40539"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.9340"
                        y3="-0.14072"
                        z3="0.39942"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.07087"
                        y3="2.38384"
                        z3="-1.1873"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.10063"
                        y3="2.22197"
                        z3="0.59728"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.63563"
                        y3="2.20706"
                        z3="-0.32758"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.36385"
                        y3="2.85321"
                        z3="-1.76793"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.68573"
                        y3="3.29024"
                        z3="-0.0408"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.14697"
                        y3="3.80316"
                        z3="-0.83221"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.70162"
                        y3="-2.58477"
                        z3="1.8324"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.72298"
                        y3="-2.75586"
                        z3="0.03041"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.38859"
                        y3="-4.19291"
                        z3="1.06801"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C12H16O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.12599999999992</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O4/c1-5-16-12(13)11-9(14-3)6-8(2)7-10(11)15-4/h6-7H,5H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,13,9,10,6,7,8,5,11,4,1,2,3/E:(3,4)(6,7)(9,10)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s5;s6s7;s6s8;s3s4s5;s6;s3;s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31468.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=000231765-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">000231765</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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">0.000153 0.000047 0.107513 0.023162</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.296376e-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">1135.1302392455</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">192</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">192</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="-0.172031"
                                 y3="1.818556"
                                 z3="-0.33588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.203184"
                                 y3="-2.915599"
                                 z3="0.933966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.070645"
                                 y3="-0.071123"
                                 z3="-0.622784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.866613"
                                 y3="-0.141684"
                                 z3="1.697997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.108218"
                                 y3="-0.481283"
                                 z3="0.276475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.938502"
                                 y3="-0.718058"
                                 z3="-0.12496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.895772"
                                 y3="0.626561"
                                 z3="-0.170717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.778231"
                                 y3="-1.709386"
                                 z3="0.518424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.284143"
                                 y3="0.519133"
                                 z3="-0.374745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.182249"
                                 y3="-1.815142"
                                 z3="0.317082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.344134"
                                 y3="-0.219914"
                                 z3="0.559686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.436667"
                                 y3="-0.840641"
                                 z3="-0.341775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.494371"
                                 y3="0.366566"
                                 z3="-0.477918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.576096"
                                 y3="1.889733"
                                 z3="-0.340114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.904174"
                                 y3="3.007566"
                                 z3="-0.77257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.253283"
                                 y3="-3.105196"
                                 z3="0.969351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.871091"
                                 y3="1.378618"
                                 z3="-0.711263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.647681"
                                 y3="-2.786321"
                                 z3="0.508041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.709256"
                                 y3="-0.6102"
                                 z3="-1.388919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.79524"
                                 y3="-1.858584"
                                 z3="-0.115172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.992648"
                                 y3="-0.13426"
                                 z3="0.30318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.968472"
                                 y3="0.007158"
                                 z3="-1.405389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.933997"
                                 y3="-0.140722"
                                 z3="0.399419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.070867"
                                 y3="2.383836"
                                 z3="-1.187299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.100631"
                                 y3="2.221968"
                                 z3="0.597279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.635632"
                                 y3="2.207056"
                                 z3="-0.327578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.363847"
                                 y3="2.853206"
                                 z3="-1.767929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.685732"
                                 y3="3.290239"
                                 z3="-0.040804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.146974"
                                 y3="3.803157"
                                 z3="-0.832211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.701622"
                                 y3="-2.584768"
                                 z3="1.832404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.722984"
                                 y3="-2.755859"
                                 z3="0.030411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.388593"
                                 y3="-4.192914"
                                 z3="1.068015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O4/c1-5-16-12(13)11-9(14-3)6-8(2)7-10(11)15-4/h6-7H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,13,9,10,6,7,8,5,11,4,1,2,3/E:(3,4)(6,7)(9,10)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s5;s6s7;s6s8;s3s4s5;s6;s3;s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 4.901602 0.000000 2.946658 3.960406 0.000000 3.483571 3.544349 2.330801 0.000000 2.380821 2.523333 2.392560 2.456829 0.000000 3.759290 3.665034 5.075225 5.171509 2.868400 0.000000 1.404255 3.774507 3.080707 3.422435 1.430923 2.445984 0.000000 3.680175 1.399394 3.478844 3.293066 1.419751 2.462406 2.438315 0.000000 2.480127 4.223801 4.401602 4.686333 2.481848 1.421696 1.407388 2.834046 0.000000 4.203700 2.346966 4.691701 4.593547 2.466259 1.403892 2.802657 1.422318 2.436770 0.000000 2.693725 3.130654 1.395777 1.254933 1.502614 4.365531 2.503435 2.593195 3.818867 3.878013 0.000000 5.025782 4.884193 6.558676 6.661873 4.387122 1.518728 3.836650 3.857307 2.546258 2.542862 5.883502 0.000000 3.946005 5.141783 1.496514 2.764511 3.777116 6.533211 4.408551 4.853597 5.781448 6.133179 2.458475 8.023543 0.000000 3.748805 6.244794 2.488221 3.347071 4.424485 7.020460 4.649936 5.714097 6.018484 6.878702 3.200298 8.465183 1.531570 0.000000 1.463037 6.203832 4.283726 4.868135 3.729090 4.293968 2.455908 4.892051 2.873130 5.106793 4.152881 5.241449 5.138959 4.637821 0.000000 5.289469 1.469182 3.522581 3.112797 3.036228 4.946413 4.454683 2.505727 5.239822 3.727274 2.915636 6.262810 4.378378 5.662109 6.712285 0.000000 2.760323 5.316466 5.150760 5.528263 3.473950 2.178152 2.181666 3.927844 1.093831 3.425215 4.683881 2.740923 6.449636 6.478056 2.554602 6.319772 0.000000 5.295842 2.484691 5.560006 5.365534 3.437397 2.182425 3.895852 2.157485 3.440566 1.093746 4.745914 2.776388 6.974067 7.830725 6.184570 3.941067 4.345496 0.000000 5.253014 5.569142 6.844313 7.279465 4.894865 2.178255 4.190018 4.505455 2.860964 3.278428 6.371257 1.106308 8.311648 8.717609 5.286470 6.880284 2.791678 3.547401 0.000000 5.911356 4.827520 7.112880 7.114465 4.900869 2.179076 4.624379 4.069406 3.467928 2.648859 6.390038 1.102784 8.590723 9.174952 6.265140 6.270156 3.812762 2.420971 1.785578 0.000000 5.240252 5.574289 7.124009 6.999645 4.896815 2.177990 4.193783 4.504294 2.867491 3.274737 6.342550 1.106371 8.537589 8.828009 5.267251 6.948518 2.796229 3.546021 1.780458 1.785296 0.000000 4.644220 5.605159 2.054348 3.751129 4.436963 7.061992 5.056574 5.401738 6.357636 6.642217 3.286371 8.514482 1.101884 2.198376 5.757220 4.764283 7.010159 7.432242 8.699676 9.052530 9.123644 0.000000 4.608568 5.010185 2.126458 2.441389 4.058399 6.916613 4.923459 4.967893 6.300794 6.341839 2.596025 8.432513 1.104687 2.190377 5.890091 4.037221 7.060540 7.094327 8.838800 8.911534 8.927166 1.811184 0.000000 3.400124 6.580516 2.710340 4.019131 4.523066 6.845643 4.455971 5.871926 5.728306 6.891285 3.579536 8.214331 2.179898 1.103230 4.044996 6.171242 6.045158 7.893446 8.338778 9.001290 8.578031 2.549874 3.104200 0.000000 3.426929 6.117446 2.794225 2.884654 4.207992 6.755480 4.371084 5.523344 5.730643 6.654742 3.008236 8.189765 2.180274 1.102340 4.304894 5.650647 6.171303 7.624566 8.541691 8.916461 8.434422 3.109535 2.513156 1.792151 0.000000 4.823342 7.158717 3.443313 4.157764 5.485997 8.121875 5.754911 6.735291 7.122822 7.942113 4.184660 9.570542 2.170825 1.106105 5.615005 6.429800 7.562038 8.870103 9.817857 10.272093 9.928917 2.538962 2.555950 1.794118 1.792153 0.000000 2.131124 6.475067 4.653901 5.605166 4.107920 4.234715 2.779951 5.136886 2.869809 5.177888 4.711159 5.012050 5.608011 5.231632 1.107188 7.060073 2.358546 6.215508 4.830175 6.058633 5.136404 6.055167 6.459733 4.497124 5.091585 6.203698 0.000000 2.131716 6.454498 5.074231 5.236476 4.100438 4.200352 2.781384 5.112000 2.854582 5.141938 4.675666 4.972162 5.964260 5.453241 1.107347 7.110542 2.347102 6.176662 5.115910 6.015393 4.772967 6.679127 6.598988 4.976068 4.945465 6.419904 1.810406 0.000000 2.045877 6.947246 4.468975 5.100809 4.425733 5.360431 3.330020 5.710589 3.944817 6.085105 4.510641 6.340887 5.019470 4.214807 1.099943 7.275417 3.648812 7.174331 6.371975 7.360423 6.346095 5.628058 5.807359 3.534835 3.884654 5.067101 1.805202 1.804768 0.000000 5.253693 2.131883 3.533063 2.452335 3.181365 5.370906 4.590379 2.939814 5.512897 4.239455 2.709270 6.741485 4.154745 5.315510 6.697034 1.103047 6.564174 4.550934 7.441451 6.821262 7.290869 4.726520 3.606980 5.973313 5.156304 6.019594 7.206321 7.035537 7.164012 0.000000 4.964929 2.133554 2.784841 3.104091 2.930451 5.089816 4.282418 2.754875 5.191030 4.027155 2.618144 6.461260 3.625707 5.015261 6.384654 1.106465 6.224910 4.396791 6.927630 6.581302 7.214354 3.839010 3.444370 5.451245 5.195961 5.765605 6.650125 6.941161 6.874704 1.810223 0.000000 6.367436 2.045301 4.507012 4.127692 4.079606 5.676404 5.475410 3.341420 6.146050 4.355297 4.005634 6.867234 5.254814 6.615632 7.777625 1.100533 7.235517 4.310868 7.487064 6.714821 7.601176 5.514899 4.831807 7.153330 6.656078 7.310989 8.078757 8.165692 8.360979 1.807875 1.803765 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16O4</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="-0.332145"
                                 y3="-2.019919"
                                 z3="0.186609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.867103"
                                 y3="2.730364"
                                 z3="0.037227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.030637"
                                 y3="0.169203"
                                 z3="-0.816219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.835045"
                                 y3="0.881395"
                                 z3="1.394473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.174031"
                                 y3="0.304977"
                                 z3="0.103208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.977308"
                                 y3="-0.262365"
                                 z3="-0.114692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.664397"
                                 y3="-1.038623"
                                 z3="0.060538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.126893"
                                 y3="1.355297"
                                 z3="0.035568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.037407"
                                 y3="-1.327119"
                                 z3="-0.05062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.514616"
                                 y3="1.062378"
                                 z3="-0.071256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.29997"
                                 y3="0.489902"
                                 z3="0.328975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.460529"
                                 y3="-0.566515"
                                 z3="-0.233365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.51969"
                                 y3="0.142932"
                                 z3="-0.669302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.979582"
                                 y3="-1.20494"
                                 z3="-0.105878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.084245"
                                 y3="-3.422383"
                                 z3="0.172768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.496408"
                                 y3="3.259024"
                                 z3="-0.103671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.394464"
                                 y3="-2.360727"
                                 z3="-0.075764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.205762"
                                 y3="1.908013"
                                 z3="-0.130411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.675914"
                                 y3="-1.157308"
                                 z3="-1.143579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.059544"
                                 y3="0.358182"
                                 z3="-0.280789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.817471"
                                 y3="-1.157365"
                                 z3="0.631242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.881423"
                                 y3="0.309091"
                                 z3="-1.696769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.826411"
                                 y3="0.978167"
                                 z3="-0.014598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.606299"
                                 y3="-2.034393"
                                 z3="-0.730205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.60984"
                                 y3="-1.343323"
                                 z3="0.923342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.084836"
                                 y3="-1.245249"
                                 z3="-0.089861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.576264"
                                 y3="-3.685896"
                                 z3="-0.783445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.764498"
                                 y3="-3.648549"
                                 z3="1.016761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.846802"
                                 y3="-3.997678"
                                 z3="0.28259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.067562"
                                 y3="3.141771"
                                 z3="0.832678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.030409"
                                 y3="2.765383"
                                 z3="-0.937593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.357208"
                                 y3="4.326152"
                                 z3="-0.333964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H16O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.12599999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O4/c1-5-16-12(13)11-9(14-3)6-8(2)7-10(11)15-4/h6-7H,5H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,13,9,10,6,7,8,5,11,4,1,2,3/E:(3,4)(6,7)(9,10)(14,15)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1/rA:32OOOO1C3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s5;s6s7;s6s8;s3s4s5;s6;s3;s13;s1;s2;s9;s10;s12;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7000937 0.4138342 0.2772847</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= 8256 NPrTT= 42000 LenC2= 7569 LenP2D= 24783.</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= 192 RedAO= T EigKep= 4.14D-04 NBF= 192</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192</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= 188 188 188 188 188 MxSgAt= 32 MxSgA2= 32.</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">-766.466531691795</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.422175867275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.044355824520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.615359753517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.193183886242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.187728838485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.427630915032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.747849675059</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.560120836574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.774960167595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027110492536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778521520407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003561352813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778582390344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060869937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778590824851</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008434508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778574712237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016112615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778574831577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000119340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778574955230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778575044103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778575053075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778575053527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778575053542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-766.778575053582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-766.778575054</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">7.631425079511e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.062175803115e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.397124480865e+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=175378918.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      131830 IEndB=      131830 NGot=   939524096 MDV=   767739611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   767739611 LenY=   767702306</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=  18528 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 939523580 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=175256541.</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= 18528 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 8.00D-15 1.01D-09 XBig12= 2.91D+02 8.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 8.00D-15 1.01D-09 XBig12= 1.01D+02 2.61D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 8.00D-15 1.01D-09 XBig12= 4.22D-01 6.43D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 8.00D-15 1.01D-09 XBig12= 1.42D-04 1.06D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 8.00D-15 1.01D-09 XBig12= 1.35D-08 1.20D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.00D-15 1.01D-09 XBig12= 1.93D-12 2.00D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.00D-15 1.01D-09 XBig12= 8.89D-16 2.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 450 with 99 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 148.32 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">187.362 -1.888 166.205 -1.914 1.671 91.392</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">302.597 -0.854 300.445 -11.904 13.644 170.934</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">PT1866S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-21T02:13:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.79730 -18.79404 -18.78839 -18.75547 -10.02823 -9.97044 -9.97043 -9.95298 -9.95092 -9.94001 -9.91920 -9.91743 -9.89790 -9.89255 -9.89243 -9.88814 -1.00053 -0.97067 -0.96275 -0.92234 -0.78020 -0.71909 -0.69207 -0.68896 -0.64432 -0.64205 -0.62005 -0.58663 -0.53721 -0.53622 -0.50609 -0.47436 -0.45834 -0.45202 -0.43732 -0.41882 -0.41353 -0.40418 -0.40325 -0.39133 -0.38657 -0.38007 -0.37380 -0.37293 -0.35381 -0.34774 -0.33630 -0.33186 -0.33001 -0.32223 -0.31645 -0.29890 -0.28967 -0.28090 -0.27321 -0.25256 -0.24375 -0.22922 -0.19748 -0.18533</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="132">-0.05408 -0.02582 -0.02065 0.03690 0.05164 0.06203 0.08193 0.09003 0.09803 0.10396 0.10588 0.10916 0.12084 0.14494 0.14552 0.15340 0.15674 0.16281 0.16442 0.17094 0.17394 0.18143 0.18409 0.18521 0.18785 0.19694 0.20353 0.21462 0.22644 0.22791 0.23608 0.23879 0.25028 0.25697 0.26486 0.27029 0.27858 0.28488 0.29159 0.29231 0.30668 0.30983 0.31167 0.31406 0.33218 0.34317 0.35072 0.36707 0.36851 0.37067 0.38634 0.39366 0.41190 0.42003 0.42802 0.43740 0.44116 0.44777 0.45394 0.45867 0.47542 0.49705 0.51012 0.51765 0.55195 0.55757 0.58927 0.62146 0.62914 0.66238 0.67261 0.70244 0.72720 0.74643 0.76867 0.78887 0.80624 0.81281 0.82143 0.84441 0.84705 0.87461 0.87681 0.89204 0.89494 0.90424 0.97497 0.98849 0.99778 1.00747 1.01674 1.03834 1.04826 1.06013 1.06917 1.07363 1.08627 1.09331 1.10274 1.10797 1.12477 1.14725 1.16966 1.17359 1.20482 1.21447 1.25238 1.28014 1.28640 1.32348 1.37212 1.43587 1.70186 1.74710 1.78568 1.83813 22.29743 22.49074 22.50578 22.51784 22.54758 22.57218 22.61119 22.62063 22.63956 22.70075 22.71402 22.80416 41.52788 41.53842 41.56836 41.58075</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.275444 -0.270911 -0.244400 -0.239420 0.056474 0.540680 0.275443 0.241625 -0.546353 -0.617708 0.140884 -0.816824 -0.261581 -0.655230 -0.532302 -0.536981 0.244436 0.258852 0.228565 0.229968 0.229406 0.219470 0.230187 0.227908 0.252615 0.209934 0.222237 0.223772 0.242249 0.259291 0.230876 0.232280</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.275444 -0.270911 -0.244400 -0.239420 0.056474 0.540680 0.275443 0.241625 -0.301917 -0.358856 0.140884 -0.128885 0.188076 0.035227 0.155957 0.185467</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">-9.91774179e-02 -9.73946318e-01 -6.84282562e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.87362379e+02 -1.88806634e+00 1.66205386e+02 -1.91447480e+00 1.67105159e+00 9.13924286e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.7075 0.0007 0.0007 0.0010 1.5370 11.4592 31.2640 35.4015 48.3746</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">30.8253 35.2570 48.3682 59.3394 76.6393 82.2959 95.0667 161.2932 168.3015 184.3820 188.0416 208.0166 220.9148 231.3403 260.4842 268.8965 286.2146 310.5047 337.4595 400.6368 416.3830 462.9354 482.9723 522.2104 574.0765 589.6386 603.2203 613.6643 712.8103 734.2688 761.0518 820.5566 824.9330 831.8731 864.9000 873.3259 922.2786 996.1831 1000.2617 1024.3390 1037.3931 1046.5848 1082.4740 1096.7594 1111.7958 1117.3502 1152.9254 1155.8840 1157.6078 1173.3810 1219.9661 1225.3978 1278.3262 1297.8089 1352.7807 1385.2861 1391.0409 1394.6303 1398.5402 1441.8929 1448.4070 1455.8004 1461.0686 1463.6909 1465.9989 1467.9365 1469.6911 1476.3401 1479.7786 1482.5114 1485.3619 1578.0775 1611.3348 1624.1712 2960.7251 2977.7430 2978.9663 2993.7728 3024.0830 3049.6512 3055.3215 3083.4079 3089.6700 3090.6128 3092.6955 3119.1774 3120.5601 3123.7706 3157.4679 3164.2558</array>
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