<?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-KIMIK2132</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000073494</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.3876"
                        y3="-1.6187"
                        z3="-1.8303"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.9007"
                        y3="-0.1381"
                        z3="-1.9741"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3815"
                        y3="2.0340"
                        z3="-0.4789"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.9117"
                        y3="-0.3348"
                        z3="2.0353"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.3762"
                        y3="-3.0712"
                        z3="0.7280"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.6493"
                        y3="-0.1201"
                        z3="0.5927"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.0899"
                        y3="1.8068"
                        z3="1.3527"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.0678"
                        y3="0.1861"
                        z3="-0.3191"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.0927"
                        y3="-0.9934"
                        z3="-0.6359"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.8795"
                        y3="0.2659"
                        z3="-1.0533"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1078"
                        y3="-0.7051"
                        z3="0.2788"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.5593"
                        y3="1.0179"
                        z3="0.0996"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8918"
                        y3="-1.9630"
                        z3="0.6050"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.4939"
                        y3="0.1388"
                        z3="0.9043"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.4788"
                        y3="1.3717"
                        z3="0.2720"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.4689"
                        y3="2.1234"
                        z3="-0.5768"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7615"
                        y3="-1.7238"
                        z3="-0.1657"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.2359"
                        y3="0.9494"
                        z3="-1.6197"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.7748"
                        y3="-0.2880"
                        z3="1.2344"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.8314"
                        y3="1.5024"
                        z3="0.7572"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4785"
                        y3="-0.0865"
                        z3="-1.2080"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9603"
                        y3="-1.8254"
                        z3="0.8488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.3837"
                        y3="-1.8028"
                        z3="-2.3933"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.3785"
                        y3="0.6629"
                        z3="-2.2500"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7174"
                        y3="2.5857"
                        z3="0.2483"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.8963"
                        y3="2.9489"
                        z3="-0.0011"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.9625"
                        y3="2.5240"
                        z3="-1.4592"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.2787"
                        y3="1.4588"
                        z3="-0.8909"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.5236"
                        y3="-0.9010"
                        z3="2.5523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C 8 H 13 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.08809999999988</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/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,9,12-15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:2.3,3.3,8.3,10.1,11.1,16.1/rA:29OOOOO1O1O1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s15;s9;s10;s11;s12;s8;s13;s1;s2;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26068.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=000073494.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000073494</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 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="29">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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="29">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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 23 10 24 12 25 14 29 13 14 15 11 15 21 10 11 17 12 18 13 19 14 20 22 16 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4312 0.9725 1.4332 0.9726 1.4294 0.9726 1.3574 0.981 1.2284 1.2244 1.2282 1.4399 1.3871 1.0164 1.5424 1.5366 1.0963 1.5352 1.0964 1.5177 1.0945 1.5145 1.0941 1.1046 1.5053 1.0934 1.0934 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 10 12 14 11 11 15 1 1 1 10 10 11 2 2 2 9 9 12 8 8 8 9 9 13 3 3 3 10 10 14 5 5 11 4 4 6 7 7 8 15 15 15 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">23 24 25 29 15 21 21 10 11 17 11 17 17 9 12 18 12 18 18 9 13 19 13 19 19 10 14 20 14 20 20 11 22 22 6 12 12 8 16 16 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">107.4386 107.4659 107.4141 111.8996 123.3416 117.8097 118.8288 107.5813 108.4564 105.7584 113.9818 110.4151 110.2622 107.8901 107.7619 105.1938 114.9975 110.4454 110.0297 112.9445 104.9412 109.2387 112.0883 110.7032 106.58 107.3967 105.8246 108.1287 112.8262 111.9436 110.3798 123.532 119.7551 116.3529 122.8908 112.368 124.7393 125.729 121.839 112.4232 109.7084 109.475 110.2133 109.2285 108.6972 109.499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">23 23 23 24 24 24 25 25 25 29 29 15 15 15 21 21 21 11 11 21 21 1 1 1 11 11 11 17 17 17 1 1 1 10 10 10 17 17 17 2 2 2 9 9 9 18 18 18 8 8 9 9 19 19 3 3 10 10 20 20 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">9 9 9 10 10 10 12 12 12 14 14 11 11 11 11 11 11 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">10 11 17 9 12 18 10 14 20 6 12 9 13 19 9 13 19 7 16 7 16 2 12 18 2 12 18 2 12 18 8 13 19 8 13 19 8 13 19 3 14 20 3 14 20 3 14 20 5 22 5 22 5 22 4 6 4 6 4 6 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">56.8603 -179.4129 -61.149 178.6265 -56.6457 60.7204 172.5198 -66.7263 51.5462 -0.3097 -179.8384 -124.099 113.5167 -0.4332 57.5447 -64.8396 -178.7896 0.0063 178.9379 178.3468 -2.7216 -55.5627 -175.841 58.9098 -175.8559 63.8658 -61.3834 59.393 -60.8853 173.8655 -61.0156 57.2755 176.1301 58.7856 177.0767 -64.0688 -176.3818 -58.0907 60.7639 51.9019 -64.3247 170.4414 172.2507 56.0241 -69.2097 -62.2842 -178.5107 56.2554 156.275 -30.6483 33.3369 -153.5863 -87.922 85.1548 144.9324 -34.586 -97.9083 82.5734 28.1694 -151.349 -11.0752 108.7749 -130.7287 169.9457 -70.2042 50.2922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">150</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</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">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 38601 LenC2= 6875 LenP2D= 22886.</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= 186 RedAO= T EigKep= 2.02D-03 NBF= 186</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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 25 out of a maximum of 150</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="81">0.00043 0.00238 0.00258 0.00480 0.00591 0.00716 0.00768 0.00982 0.01292 0.01323 0.01509 0.01871 0.02154 0.03438 0.03530 0.03772 0.04045 0.04110 0.04364 0.04782 0.05373 0.05715 0.05854 0.06285 0.06976 0.07025 0.07706 0.07952 0.08277 0.08348 0.14660 0.15460 0.15889 0.16009 0.16047 0.16217 0.16307 0.16389 0.16769 0.16984 0.17663 0.18102 0.18598 0.19175 0.20941 0.21281 0.22015 0.22262 0.23641 0.24199 0.25092 0.25478 0.26608 0.28554 0.30399 0.30829 0.31789 0.32634 0.33106 0.33605 0.34095 0.34217 0.34299 0.34409 0.34468 0.34570 0.34933 0.38347 0.40628 0.41697 0.43862 0.44823 0.47605 0.48028 0.50450 0.51692 0.52897 0.53137 0.83207 0.89653 0.92229</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.01739795D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00185735 0.00000457 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000443 0.00000060 0.00000060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="140">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="140">2.78651 1.87496 2.77292 1.88036 2.77215 1.88421 2.61587 1.88067 2.36156 2.36749 2.40582 2.76851 2.62389 1.93268 2.90632 2.90741 2.08861 2.94003 2.09893 2.90372 2.09830 2.88748 2.09645 2.11667 2.87484 2.08622 2.08453 2.08464 1.86694 1.85440 1.88355 1.93885 2.11489 2.03669 2.10501 1.88347 1.83530 1.92282 1.99968 1.92274 1.89749 1.82225 1.91385 1.91390 2.07403 1.89845 1.83916 1.95950 1.93753 1.85554 1.94519 1.91066 1.84975 1.82845 1.89179 1.92907 2.02451 1.89842 1.89067 2.16627 2.12940 1.98692 2.15955 1.96510 2.15745 2.12009 2.13747 2.02558 1.90244 1.90637 1.97761 1.86998 1.89801 1.90639 0.93721 3.07886 -1.16263 -3.08539 -0.84523 1.16627 -2.39206 -0.22049 1.84907 -0.02755 -3.12064 -1.90637 2.18649 0.18251 0.99088 -1.19944 3.07977 -0.04223 3.10938 -2.92998 0.22163 -1.09693 3.04757 0.94530 -3.13442 1.01008 -1.09219 1.00296 -1.13573 3.04519 -0.90916 1.27698 -2.96560 1.15578 -2.94127 -0.90067 -2.96805 -0.78191 1.25869 0.92351 -1.16110 2.98650 3.01586 0.93125 -1.20433 -1.13511 3.06346 0.92788 2.79285 -0.38527 0.59454 -2.58358 -1.48274 1.62232 3.12650 0.03335 -1.10689 2.08315 1.03278 -2.06038 -1.09456 0.94327 3.07272 2.03691 -2.20845 -0.07900</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="140">0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00004 0.00001 -0.00001 -0.00001 -0.00008 0.00001 0.00004 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00002 0.00000 0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="140">0.00007 0.00005 0.00003 0.00004 -0.00003 0.00001 0.00011 0.00002 0.00003 -0.00006 0.00004 -0.00005 -0.00005 0.00000 0.00009 0.00000 -0.00002 0.00008 0.00000 -0.00005 0.00003 -0.00001 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00014 0.00030 0.00010 -0.00004 0.00005 -0.00003 0.00001 -0.00001 0.00005 -0.00009 0.00012 0.00006 -0.00014 0.00004 -0.00004 -0.00011 0.00010 0.00006 -0.00006 -0.00011 0.00004 -0.00001 -0.00005 0.00012 0.00003 -0.00010 0.00010 0.00008 -0.00019 0.00006 0.00005 -0.00003 0.00000 0.00003 -0.00003 -0.00006 0.00009 -0.00002 0.00002 0.00000 0.00014 -0.00006 -0.00013 0.00009 -0.00004 0.00001 -0.00008 0.00008 -0.00009 -0.00003 0.00009 -0.00007 0.00017 -0.00005 0.00011 -0.00008 -0.00015 -0.00045 -0.00033 -0.00037 -0.00025 -0.00012 -0.00017 -0.00014 -0.00003 -0.00035 -0.00024 0.00001 -0.00003 -0.00006 -0.00011 -0.00016 -0.00019 -0.00006 -0.00011 -0.00014 0.00019 0.00011 0.00019 0.00027 0.00020 0.00027 0.00033 0.00026 0.00033 0.00021 0.00027 0.00028 0.00030 0.00036 0.00037 0.00039 0.00045 0.00046 0.00006 0.00001 0.00022 0.00017 0.00009 0.00004 -0.00044 -0.00051 -0.00061 -0.00068 -0.00062 -0.00069 -0.00221 -0.00205 -0.00217 -0.00232 -0.00217 -0.00228</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="140">0.00006 -0.00004 -0.00008 -0.00008 -0.00009 0.00000 0.00004 0.00000 0.00000 -0.00004 -0.00011 0.00004 0.00009 0.00001 -0.00015 0.00001 0.00001 0.00000 0.00001 0.00006 -0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00002 -0.00010 -0.00020 -0.00006 -0.00002 -0.00006 -0.00017 0.00015 0.00004 -0.00010 0.00001 -0.00004 -0.00002 0.00011 -0.00009 0.00004 0.00018 -0.00013 0.00004 0.00000 -0.00004 -0.00005 -0.00002 0.00002 0.00008 0.00001 0.00032 0.00001 -0.00017 -0.00006 -0.00001 -0.00010 0.00003 0.00002 -0.00005 0.00007 -0.00004 -0.00003 0.00001 -0.00003 0.00002 -0.00010 -0.00008 0.00030 -0.00033 0.00002 0.00015 0.00060 0.00051 0.00059 -0.00104 -0.00124 -0.00113 0.00141 0.00153 0.00132 0.00008 0.00005 -0.00107 -0.00102 -0.00099 -0.00139 -0.00135 -0.00132 0.00013 -0.00006 0.00051 0.00033 -0.00033 -0.00021 -0.00015 -0.00021 -0.00009 -0.00002 -0.00030 -0.00019 -0.00012 0.00045 0.00037 0.00044 0.00041 0.00033 0.00040 0.00044 0.00036 0.00043 0.00055 0.00035 0.00053 0.00036 0.00016 0.00034 0.00033 0.00012 0.00030 -0.00075 -0.00073 -0.00067 -0.00066 -0.00079 -0.00078 -0.00015 -0.00017 0.00023 0.00021 0.00010 0.00008 -0.00220 -0.00271 -0.00236 -0.00202 -0.00252 -0.00217</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="140">0.00013 0.00001 -0.00005 -0.00004 -0.00012 0.00001 0.00016 0.00002 0.00003 -0.00010 -0.00007 -0.00001 0.00004 0.00002 -0.00006 0.00001 -0.00001 0.00008 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00003 0.00006 0.00002 -0.00001 -0.00003 0.00003 0.00010 0.00004 -0.00006 0.00000 -0.00019 0.00016 0.00003 -0.00005 -0.00008 0.00008 0.00004 -0.00003 -0.00005 0.00000 0.00007 -0.00004 0.00010 -0.00007 -0.00015 -0.00002 -0.00003 -0.00003 0.00020 0.00004 0.00022 0.00011 -0.00009 -0.00025 0.00006 -0.00005 0.00001 0.00002 -0.00003 0.00004 -0.00009 0.00006 -0.00001 -0.00001 0.00002 0.00005 -0.00014 0.00017 -0.00024 -0.00002 0.00017 0.00052 0.00060 0.00050 -0.00107 -0.00115 -0.00119 0.00158 0.00148 0.00144 -0.00001 -0.00010 -0.00152 -0.00135 -0.00137 -0.00164 -0.00147 -0.00149 -0.00002 -0.00009 0.00016 0.00009 -0.00031 -0.00025 -0.00021 -0.00031 -0.00025 -0.00021 -0.00037 -0.00030 -0.00027 0.00064 0.00048 0.00063 0.00068 0.00052 0.00068 0.00077 0.00061 0.00076 0.00076 0.00061 0.00081 0.00067 0.00052 0.00071 0.00072 0.00057 0.00076 -0.00068 -0.00072 -0.00045 -0.00049 -0.00070 -0.00074 -0.00059 -0.00068 -0.00038 -0.00048 -0.00052 -0.00061 -0.00441 -0.00476 -0.00453 -0.00434 -0.00468 -0.00446</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="140">2.78665 1.87497 2.77287 1.88032 2.77203 1.88421 2.61602 1.88069 2.36159 2.36739 2.40574 2.76851 2.62394 1.93270 2.90626 2.90742 2.08860 2.94011 2.09893 2.90372 2.09830 2.88749 2.09641 2.11663 2.87490 2.08624 2.08452 2.08461 1.86697 1.85450 1.88359 1.93879 2.11489 2.03650 2.10517 1.88350 1.83524 1.92274 1.99976 1.92279 1.89746 1.82220 1.91385 1.91397 2.07399 1.89854 1.83909 1.95936 1.93752 1.85552 1.94515 1.91086 1.84978 1.82868 1.89190 1.92898 2.02426 1.89848 1.89062 2.16628 2.12942 1.98689 2.15959 1.96501 2.15751 2.12008 2.13746 2.02560 1.90249 1.90623 1.97778 1.86973 1.89799 1.90656 0.93773 3.07946 -1.16213 -3.08646 -0.84638 1.16508 -2.39048 -0.21901 1.85050 -0.02756 -3.12074 -1.90789 2.18515 0.18114 0.98924 -1.20091 3.07827 -0.04224 3.10929 -2.92982 0.22172 -1.09724 3.04732 0.94509 -3.13473 1.00983 -1.09240 1.00260 -1.13603 3.04493 -0.90852 1.27745 -2.96498 1.15646 -2.94075 -0.89999 -2.96727 -0.78130 1.25946 0.92427 -1.16049 2.98731 3.01653 0.93177 -1.20362 -1.13439 3.06403 0.92864 2.79216 -0.38599 0.59409 -2.58407 -1.48345 1.62158 3.12591 0.03266 -1.10727 2.08267 1.03226 -2.06099 -1.09897 0.93851 3.06819 2.03257 -2.21313 -0.08346</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">0.000080 0.000014 0.009380 0.001857</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">-2.518056e-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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">9 23 10 24 12 25 14 29 13 14 15 11 15 21 10 11 17 12 18 13 19 14 20 22 16 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4746 0.9922 1.4674 0.995 1.467 0.9971 1.3843 0.9952 1.2497 1.2528 1.2731 1.465 1.3885 1.0227 1.538 1.5385 1.1052 1.5558 1.1107 1.5366 1.1104 1.528 1.1094 1.1201 1.5213 1.104 1.1031 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">9 10 12 14 11 11 15 1 1 1 10 10 11 2 2 2 9 9 12 8 8 8 9 9 13 3 3 3 10 10 14 5 5 11 4 4 6 7 7 8 15 15 15 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">23 24 25 29 15 21 21 10 11 17 11 17 17 9 12 18 12 18 18 9 13 19 13 19 19 10 14 20 14 20 20 11 22 22 6 12 12 8 16 16 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">106.9675 106.2493 107.9193 111.0879 121.1743 116.6939 120.6081 107.9149 105.1548 110.1696 114.5733 110.1651 108.718 104.4074 109.6557 109.6581 118.8332 108.7729 105.3759 112.2713 111.0125 106.3147 111.4509 109.4727 105.9826 104.7626 108.3915 110.5278 115.9957 108.7715 108.3274 124.1184 122.0054 113.8421 123.733 112.5922 123.6126 121.4722 122.4678 116.0574 109.0017 109.2271 113.3088 107.1418 108.7481 109.2281</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">23 23 23 24 24 24 25 25 25 29 29 15 15 15 21 21 21 11 11 21 21 1 1 1 11 11 11 17 17 17 1 1 1 10 10 10 17 17 17 2 2 2 9 9 9 18 18 18 8 8 9 9 19 19 3 3 10 10 20 20 7 7 7 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">9 9 9 10 10 10 12 12 12 14 14 11 11 11 11 11 11 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">10 11 17 9 12 18 10 14 20 6 12 9 13 19 9 13 19 7 16 7 16 2 12 18 2 12 18 2 12 18 8 13 19 8 13 19 8 13 19 3 14 20 3 14 20 3 14 20 5 22 5 22 5 22 4 6 4 6 4 6 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">53.6982 176.4059 -66.6139 -176.7797 -48.4281 66.8224 -137.0549 -12.6332 105.9437 -1.5787 -178.7995 -109.2269 125.2769 10.4572 56.7735 -68.7227 176.4576 -2.4194 178.1544 -167.8756 12.6982 -62.8493 174.6127 54.1619 -179.5889 57.8731 -62.5777 57.4656 -65.0724 174.4768 -52.0909 73.1653 -169.9166 66.2213 -168.5225 -51.6044 -170.0567 -44.8004 72.1177 52.9132 -66.5264 171.1141 172.7962 53.3567 -69.0029 -65.0371 175.5234 53.1638 160.0184 -22.0745 34.0646 -148.0282 -84.955 92.9522 179.1354 1.9107 -63.4199 119.3554 59.1737 -118.051 -62.7138 54.0453 176.0539 116.7061 -126.5348</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.3876"
                                 y3="-1.6187"
                                 z3="-1.8303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.9007"
                                 y3="-0.1381"
                                 z3="-1.9741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.3815"
                                 y3="2.0340"
                                 z3="-0.4789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.9117"
                                 y3="-0.3348"
                                 z3="2.0353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.3762"
                                 y3="-3.0712"
                                 z3="0.7280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.6493"
                                 y3="-0.1201"
                                 z3="0.5927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.0899"
                                 y3="1.8068"
                                 z3="1.3527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.0678"
                                 y3="0.1861"
                                 z3="-0.3191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.0927"
                                 y3="-0.9934"
                                 z3="-0.6359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.8795"
                                 y3="0.2659"
                                 z3="-1.0533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.1078"
                                 y3="-0.7051"
                                 z3="0.2788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.5593"
                                 y3="1.0179"
                                 z3="0.0996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.8918"
                                 y3="-1.9630"
                                 z3="0.6050">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.4939"
                                 y3="0.1388"
                                 z3="0.9043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.4788"
                                 y3="1.3717"
                                 z3="0.2720">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.4689"
                                 y3="2.1234"
                                 z3="-0.5768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.7615"
                                 y3="-1.7238"
                                 z3="-0.1657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.2359"
                                 y3="0.9494"
                                 z3="-1.6197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.7748"
                                 y3="-0.2880"
                                 z3="1.2344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.8314"
                                 y3="1.5024"
                                 z3="0.7572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.4785"
                                 y3="-0.0865"
                                 z3="-1.2080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9603"
                                 y3="-1.8254"
                                 z3="0.8488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.3837"
                                 y3="-1.8028"
                                 z3="-2.3933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.3785"
                                 y3="0.6629"
                                 z3="-2.2500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7174"
                                 y3="2.5857"
                                 z3="0.2483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.8963"
                                 y3="2.9489"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.9625"
                                 y3="2.5240"
                                 z3="-1.4592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.2787"
                                 y3="1.4588"
                                 z3="-0.8909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.5236"
                                 y3="-0.9010"
                                 z3="2.5523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.08809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,9,12-15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:2.3,3.3,8.3,10.1,11.1,16.1/rA:29OOOOO1O1O1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s15;s9;s10;s11;s12;s8;s13;s1;s2;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="186">1.13224 0.85956 0.93651 0.91266 1.14804 1.28524 1.04264 0.39080 0.47928 0.27299 1.13223 0.85957 0.93554 0.91299 1.13458 1.14655 1.19560 0.33363 0.38787 0.41082 1.13226 0.85953 0.93906 0.91148 1.22414 1.10957 1.13606 0.40517 0.32999 0.39298 1.13228 0.85944 0.95020 0.86777 1.21534 1.18235 1.08176 0.42784 0.40223 0.28182 1.13253 0.85914 0.98206 0.84495 1.29617 1.12653 0.95103 0.39283 0.23306 0.33413 1.13251 0.85915 0.97981 0.83238 1.06703 1.10005 1.22160 0.20856 0.36238 0.41207 1.13245 0.85925 0.97112 0.84108 1.13642 1.21030 1.05930 0.38667 0.40214 0.24481 1.15912 0.83118 0.82184 0.70073 1.08029 1.01799 1.03524 0.32776 0.18320 0.22148 1.17437 0.81403 0.74208 0.58172 0.89798 0.88960 0.78924 0.13584 0.12826 -0.02025 1.17439 0.81396 0.74553 0.55382 0.83496 0.91077 0.82683 0.01411 0.12087 0.15030 1.17422 0.81400 0.73577 0.57139 0.85322 0.87365 0.93168 0.01042 0.01588 0.16051 1.17431 0.81404 0.74391 0.57715 0.87594 0.82602 0.90321 0.08240 0.10327 0.14249 1.17467 0.81385 0.80558 0.48075 0.94651 0.86712 0.66471 0.15198 0.05607 0.15495 1.17457 0.81391 0.81182 0.21358 0.87680 0.79273 0.80244 0.11285 0.17154 0.10340 1.17452 0.81418 0.79636 0.19867 0.81696 0.83435 0.85183 0.12026 0.09425 0.07065 1.17414 0.81427 0.72689 0.70891 0.90599 0.92968 0.92704 0.17678 0.21359 0.22320 0.51707 0.21593 0.51826 0.21858 0.50463 0.16983 0.51641 0.19543 0.49220 0.17553 0.51446 0.29132 0.48459 0.13928 0.48208 0.13011 0.49227 0.14295 0.50776 0.22783 0.50928 0.24625 0.51109 0.26051 0.47502 0.13617</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.2797 2.8144 -0.4883</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1300</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.1183 -102.2337 -90.0919</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4446 12.6823 -5.0847</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6963 -7.4190 4.7228 0.4446 12.6823 -5.0847</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-72.4988 41.6608 6.8225 39.7802 11.8527 7.4414 35.1611 -15.8172 -6.4325 10.9359</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2683.5739 -1405.1048 -682.8381 57.3287 55.1439 -14.6271 51.8814 26.5196 -31.3272 -592.0110 -500.6733 -335.5422 -29.1398 48.8303 3.7286</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.591932"
                                 y3="-1.493927"
                                 z3="-1.910538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.877455"
                                 y3="-0.220414"
                                 z3="-1.961583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.340919"
                                 y3="2.0809"
                                 z3="-0.576452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.71581"
                                 y3="-0.674528"
                                 z3="1.770727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.036443"
                                 y3="-3.084116"
                                 z3="1.049378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.633706"
                                 y3="0.52104"
                                 z3="1.219237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.701851"
                                 y3="1.908461"
                                 z3="1.070776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.179282"
                                 y3="0.095097"
                                 z3="-0.299732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.03523"
                                 y3="-0.989864"
                                 z3="-0.674855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.84843"
                                 y3="0.264888"
                                 z3="-1.034894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.132212"
                                 y3="-0.739082"
                                 z3="0.295342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.517035"
                                 y3="1.079601"
                                 z3="0.109534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.714248"
                                 y3="-2.058034"
                                 z3="0.82702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.413149"
                                 y3="0.287415"
                                 z3="1.06041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.383764"
                                 y3="1.401945"
                                 z3="0.122501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.472928"
                                 y3="2.176385"
                                 z3="-0.604355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.697199"
                                 y3="-1.761487"
                                 z3="-0.241312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.183199"
                                 y3="0.983908"
                                 z3="-1.55848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.762083"
                                 y3="-0.187548"
                                 z3="1.18514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.723298"
                                 y3="1.572535"
                                 z3="0.70766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.594906"
                                 y3="-0.241565"
                                 z3="-1.17145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.81331"
                                 y3="-2.015151"
                                 z3="1.038747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.133733"
                                 y3="-1.609438"
                                 z3="-2.577248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.454412"
                                 y3="0.562547"
                                 z3="-2.171825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.218358"
                                 y3="2.130996"
                                 z3="-0.10554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.270399"
                                 y3="2.435061"
                                 z3="0.113904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.054453"
                                 y3="3.124947"
                                 z3="-0.981066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.91964"
                                 y3="1.617514"
                                 z3="-1.444023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.316216"
                                 y3="-1.163286"
                                 z3="2.396078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.08809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,9,12-15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:2.3,3.3,8.3,10.1,11.1,16.1/rA:29OOOOO1O1O1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s15;s9;s10;s11;s12;s8;s13;s1;s2;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.778905 0.000000 4.812565 2.725699 0.000000 4.421403 3.763309 3.673200 0.000000 3.389306 5.075183 6.381793 3.728452 0.000000 5.631305 3.708341 2.707205 2.326339 5.902228 0.000000 4.657940 5.151577 4.368877 4.340757 5.036771 5.514993 0.000000 2.763942 4.395272 4.944917 4.477820 3.637798 6.023249 2.322612 0.000000 1.474559 2.375187 3.841285 2.984068 2.916738 4.338138 3.803284 2.494378 0.000000 2.436150 1.467366 2.394909 3.083239 4.371815 3.592280 3.693117 3.120310 1.537961 0.000000 2.393241 3.797476 4.557955 3.208139 2.465143 5.015522 2.816961 1.465033 1.538537 2.588518 0.000000 3.892490 2.471735 1.466956 2.424055 4.973942 2.454328 3.460090 3.847013 2.663399 1.555797 3.218795 0.000000 3.011982 4.904435 5.961952 3.817062 1.249683 5.950300 3.973997 2.474227 2.541120 3.928104 1.536581 4.560781 0.000000 4.585872 3.110836 2.429223 1.384257 4.823591 1.252824 4.422795 4.793474 3.208907 2.615177 3.769430 1.527987 4.752999 0.000000 3.966105 5.013327 4.824121 4.882100 4.774843 6.179706 1.273103 1.388505 3.494004 3.616565 2.486012 3.914116 3.593891 5.013205 0.000000 4.845353 6.017750 5.814698 6.379007 6.028612 7.521297 2.452461 2.469428 4.726233 4.744821 3.845563 5.158712 4.803342 6.401996 1.521300 0.000000 2.125973 2.593693 4.192621 2.503467 2.533919 3.995774 4.576629 3.424100 1.105244 2.181476 2.163343 2.977752 2.654119 2.972703 4.430801 5.747051 0.000000 2.620008 2.117401 2.612188 4.022801 4.983701 4.453757 3.364699 2.820594 2.167593 1.110705 2.852306 2.137884 4.306312 3.509467 3.096732 3.962275 3.088093 0.000000 3.364343 4.107324 4.228201 2.592299 2.912698 4.452664 2.299891 2.072001 2.176925 2.779748 1.110372 2.820811 2.129221 3.212980 2.507099 4.017357 2.577121 3.129428 0.000000 4.241224 3.416373 2.126987 2.676656 4.989776 3.136531 2.475085 3.409198 2.991768 2.182222 2.992740 1.109395 4.374575 2.152107 3.166283 4.437830 3.466545 2.402827 2.352071 0.000000 2.475191 4.541671 5.487279 5.236997 3.929502 6.715099 3.232296 1.022730 2.779240 3.483060 2.130370 4.504937 2.840599 5.508324 2.102383 2.634198 3.743431 3.060955 2.985913 4.222853 0.000000 3.728871 5.850329 6.778833 4.779749 2.073658 6.930286 4.078125 2.578113 3.478769 4.786116 2.237655 5.403038 1.120092 5.711231 3.563786 4.550149 3.745207 4.971822 2.751199 5.048635 2.842232 0.000000 0.992187 2.312790 4.742726 4.720372 4.086124 5.585879 5.390090 3.666410 2.003166 2.530365 3.257592 4.045152 3.899399 4.693223 4.763913 5.588629 2.407739 2.786715 4.120658 4.611199 3.360479 4.682423 0.000000 3.684775 0.995042 2.205333 4.197572 5.988353 3.590510 5.440631 5.019399 3.240885 1.990073 4.543679 2.520044 5.765261 3.244187 5.420006 6.339937 3.495113 2.390010 4.709320 3.508314 5.209890 6.685896 3.204284 0.000000 5.560252 3.282080 0.997080 3.694455 6.828950 2.125912 5.063763 5.772098 4.494017 3.156361 5.227381 2.011514 6.538213 2.325208 5.653963 6.710007 4.639623 3.555142 4.783870 2.683002 6.368615 7.408168 5.441976 2.704290 0.000000 5.750342 7.011085 6.656692 6.946172 6.464897 8.207320 2.791120 3.165327 5.557940 5.677306 4.467250 5.944046 5.218270 7.083648 2.150998 1.103979 6.512620 4.973655 4.509313 5.102304 3.409360 4.773136 6.557183 7.345335 7.498139 0.000000 5.316195 6.039584 5.510334 6.690575 6.837217 7.506872 2.742157 3.226474 5.154762 4.838939 4.500549 5.125559 5.650541 6.489521 2.153234 1.103088 6.204786 3.924264 4.573843 4.419635 3.403062 5.527966 5.926781 6.191235 6.411135 1.775789 0.000000 4.579557 6.103455 6.337349 6.880870 6.052702 8.083826 3.365628 2.579923 4.799066 4.973075 4.043351 5.679817 4.850881 6.938700 2.204400 1.103145 5.846312 4.153052 4.487863 5.117483 2.298997 4.537000 5.303513 6.501629 7.280537 1.794033 1.798675 0.000000 5.207072 4.480037 4.400146 0.995206 4.091884 2.440838 5.228472 5.390773 3.829309 3.995703 4.060136 3.301138 4.416691 1.974319 5.817163 7.325995 3.151966 4.979832 3.448820 3.587877 6.139703 5.374018 5.449427 4.885012 4.233703 7.844738 7.657554 7.833590 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6051148 0.3902454 0.3309100</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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29.</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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= 7503 NPrTT= 38601 LenC2= 6884 LenP2D= 22965.</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= 186 RedAO= T EigKep= 2.15D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 182 182 182 182 MxSgAt= 29 MxSgA2= 29.</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">-892.469325701194</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.583325315822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113999614628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.716730260800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133404944978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-891.840715265315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.876014995485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.805481270312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.964766004997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.879515113905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074033843593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886611111055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007095997149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886902210777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291099722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886927644443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025433666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886939417464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011773021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886968383299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028965835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886968511190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886968552630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886968692547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886968702761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010214</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886968703007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886968703167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.886968703167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-892.886968703</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.900829318444e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.544261383326e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.537296704263e+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=154626644.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      125000 IEndB=      125000 NGot=  4160749568 MDV=  4009392433</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4009392433 LenY=  4009357396</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=  17391 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">-5.03478798e-01 1.10726883e+00 -1.92114326e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028597392 -0.002884909 -0.009851328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003168198 -0.028693779 -0.009852997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001495343 0.013272874 -0.027140056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026388746 -0.002435403 0.020161419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013401396 -0.032666384 0.000511185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035692107 -0.006812160 -0.007007203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026175897 0.009682611 0.048451503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000556333 0.016638427 -0.000074355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012220217 0.005087167 0.004197356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001366668 0.005537602 0.008375796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003763872 -0.007083192 -0.011721392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008918222 0.000614871 0.012979946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003950327 0.001776708 0.014592723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011862238 0.000895015 -0.008589563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019385331 -0.009315795 -0.041976227</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006899529 0.003103439 -0.000692640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006021910 0.000137249 0.012485037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012621047 0.008266882 0.006273771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002746158 0.006306318 0.006604267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011050649 -0.004790672 0.006676904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996790 -0.001579192 -0.005237452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009684994 0.007529442 -0.002899582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011649093 -0.002351142 -0.012001118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012664320 0.011078320 -0.004065272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009748783 0.011914456 0.005268662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000809244 0.003275495 0.001649196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676469 0.003507947 -0.007336876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006244302 -0.002279991 -0.005323723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007541558 -0.007732202 0.005542020</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048451503</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013327075</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917995625355</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918078544947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082919593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917980411500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000098133448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917971732415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008679085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917981208857</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009476442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917981516266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000307410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917981549451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917981550788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917981551051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917981551061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-892.917981551</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.890405069097e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.535930849710e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.533820018051e+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=154626644.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      125000 IEndB=      125000 NGot=  4160749568 MDV=  4009392433</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4009392433 LenY=  4009357396</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=  17391 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="186">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="186">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="186">-18.844142 -18.801204 -18.786503 -18.781428 -18.777113 -18.770720 -18.749124 -14.044612 -10.067860 -10.019878 -10.001339 -9.989068 -9.976630 -9.970480 -9.962238 -9.915696 -1.052420 -0.979213 -0.975371 -0.964423 -0.961375 -0.945728 -0.928804 -0.862621 -0.740828 -0.712374 -0.675332 -0.647147 -0.600743 -0.559287 -0.556321 -0.535784 -0.513771 -0.482953 -0.476962 -0.466278 -0.458763 -0.444064 -0.434950 -0.421980 -0.413236 -0.403579 -0.397837 -0.393221 -0.381716 -0.375655 -0.364081 -0.358586 -0.354790 -0.335186 -0.327615 -0.319803 -0.311679 -0.307365 -0.299352 -0.272855 -0.254792 -0.246025 -0.238405 -0.232883 -0.221222 -0.216484 -0.090029 -0.081677 -0.041075 0.006233 0.018518 0.043945 0.055622 0.079560 0.088394 0.096944 0.100000 0.108287 0.117250 0.124187 0.125298 0.130923 0.138375 0.144831 0.145891 0.154812 0.161732 0.175717 0.187887 0.192189 0.201819 0.220789 0.233765 0.239465 0.243785 0.252754 0.258111 0.263686 0.288482 0.292866 0.310789 0.321193 0.328676 0.344547 0.353827 0.368445 0.380674 0.389283 0.398570 0.404639 0.417008 0.443413 0.453996 0.457308 0.462294 0.472773 0.487763 0.501133 0.514651 0.532043 0.539090 0.563253 0.586341 0.598426 0.610692 0.620796 0.623467 0.644577 0.658538 0.702704 0.717900 0.732955 0.738991 0.755560 0.767511 0.770803 0.787497 0.791783 0.814556 0.822322 0.825580 0.834301 0.856138 0.870450 0.883592 0.907525 0.921188 0.939964 0.950138 0.958334 0.962035 0.999965 1.022563 1.044117 1.056433 1.069308 1.091705 1.105376 1.130821 1.142664 1.203155 1.213211 1.217744 1.266360 1.301936 1.417432 1.501977 1.568549 1.627369 1.657037 1.685748 1.722115 1.733777 1.795078 22.334068 22.384045 22.423269 22.511798 22.575149 22.597612 22.620706 22.636383 31.482674 41.424354 41.474047 41.495207 41.505338 41.518576 41.538649 41.560228</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="186">29.115697 29.117202 29.118203 29.117058 29.117975 29.118334 29.117780 22.045227 15.956814 15.958902 15.955868 15.957349 15.958333 15.958344 15.955595 15.955157 2.505877 2.629061 2.637278 2.504784 2.496907 2.594942 2.683581 2.157234 1.721300 1.707301 1.626129 1.747073 1.799113 1.750192 1.580614 1.606082 1.633790 1.410968 1.649719 1.512092 1.516648 2.251662 1.604708 1.608726 1.387017 1.605150 1.672317 1.814510 1.596637 1.791380 1.930381 2.073788 1.847989 1.714700 1.759825 2.240435 2.247222 2.263091 2.228594 2.435163 2.284354 2.092948 2.238278 2.282824 2.357135 2.196897 2.029272 2.328658 2.112483 1.848508 1.706398 1.706360 1.544179 1.797680 1.439629 1.834814 1.632762 1.588018 1.577745 2.007742 1.942573 1.653456 1.420411 1.830526 1.458343 1.531174 1.369891 1.735284 1.886667 1.697568 1.558730 2.067939 1.586181 2.119784 1.630825 2.133120 1.619337 2.029447 1.499603 2.061316 1.440111 1.852470 1.715942 2.094212 1.872896 2.118578 2.352440 2.078376 1.994429 2.058757 2.097385 2.430370 1.931646 2.667741 2.557294 2.352811 2.959272 3.292879 2.048737 2.138513 2.184520 2.451296 2.332949 2.271623 2.451795 2.364936 2.648687 2.499121 2.243069 2.512571 2.718228 2.676860 2.736738 2.535843 2.727577 2.819820 2.688846 2.608006 2.976330 2.867958 2.743127 2.838231 2.803952 2.867297 2.886075 3.012780 2.913605 2.846593 2.793993 2.719284 2.846684 2.841088 2.770680 2.775603 2.741725 2.857910 2.865878 2.689125 2.791729 2.841412 2.927515 3.081951 2.612352 2.939303 3.134793 3.306209 3.785871 4.852081 4.937814 5.043397 4.901193 4.931520 5.017027 5.197620 57.411127 57.406682 57.406462 57.406285 57.397481 57.387557 57.385213 57.383861 80.073469 105.854197 105.847950 105.847326 105.847061 105.843211 105.845694 105.843269</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.890405069097D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4066.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 03:00:54 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O O O N C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.459973 -0.449376 -0.440238 -0.401023 -0.152423 -0.175530 -0.243532 -0.378821 -0.132872 -0.145529 -0.140738 -0.242734 -0.116195 0.126346 0.227972 -0.800491 0.266996 0.263164 0.325541 0.288158 0.332270 0.194222 0.376129 0.387812 0.364780 0.264406 0.244473 0.228399 0.388807</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="57">-18.77072 -18.74912 -14.04461 -10.06786 -10.01988 -10.00134 -9.98907 -9.97663 -9.97048 -9.96224 -9.91570 -1.05242 -0.97921 -0.97537 -0.96442 -0.96137 -0.94573 -0.92880 -0.86262 -0.74083 -0.71237 -0.67533 -0.64715 -0.60074 -0.55929 -0.55632 -0.53578 -0.51377 -0.48295 -0.47696 -0.46628 -0.45876 -0.44406 -0.43495 -0.42198 -0.41324 -0.40358 -0.39784 -0.39322 -0.38172 -0.37565 -0.36408 -0.35859 -0.35479 -0.33519 -0.32761 -0.31980 -0.31168 -0.30736 -0.29935 -0.27285 -0.25479 -0.24602 -0.23840 -0.23288 -0.22122 -0.21648</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.09003 -0.08168 -0.04107 0.00623 0.01852 0.04395 0.05562 0.07956 0.08839 0.09694 0.10000 0.10829 0.11725 0.12419 0.12530 0.13092 0.13838 0.14483 0.14589 0.15481 0.16173 0.17572 0.18789 0.19219 0.20182 0.22079 0.23377 0.23947 0.24379 0.25275 0.25811 0.26369 0.28848 0.29287 0.31079 0.32119 0.32868 0.34455 0.35383 0.36844 0.38067 0.38928 0.39857 0.40464 0.41701 0.44341 0.45400 0.45731 0.46229 0.47277 0.48776 0.50113 0.51465 0.53204 0.53909 0.56325 0.58634 0.59843 0.61069 0.62080 0.62347 0.64458 0.65854 0.70270 0.71790 0.73295 0.73899 0.75556 0.76751 0.77080 0.78750 0.79178 0.81456 0.82232 0.82558 0.83430 0.85614 0.87045 0.88359 0.90753 0.92119 0.93996 0.95014 0.95833 0.96203 0.99997 1.02256 1.04412 1.05643 1.06931 1.09170 1.10538 1.13082 1.14266 1.20315 1.21321 1.21774 1.26636 1.30194 1.41743 1.50198 1.56855 1.62737 1.65704 1.68575 1.72212 1.73378 1.79508 22.33407 22.38404 22.42327 22.51180 22.57515 22.59761 22.62071 22.63638 31.48267 41.42435 41.47405 41.49521 41.50534 41.51858 41.53865 41.56023</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="186">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="186">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="186">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="186">1.13233 0.85950 0.94006 0.92651 1.13404 1.31195 0.99713 0.41044 0.50754 0.26304 1.13232 0.85948 0.93971 0.92886 1.09601 1.14470 1.20386 0.33219 0.39594 0.43893 1.13233 0.85948 0.94153 0.92272 1.04796 1.19513 1.19849 0.27230 0.44067 0.46493 1.13234 0.85939 0.95229 0.88637 1.19731 1.12189 1.13557 0.42086 0.34015 0.36144 1.13257 0.85911 0.98339 0.85564 1.25841 1.11698 0.98146 0.37085 0.26907 0.34680 1.13255 0.85914 0.97752 0.85664 1.05270 1.16071 1.15764 0.21364 0.41652 0.41243 1.13251 0.85922 0.96957 0.87039 1.10502 1.23180 1.04241 0.35933 0.42256 0.29980 1.15918 0.83111 0.82582 0.71514 1.06996 0.98827 1.04956 0.32963 0.15411 0.27777 1.17442 0.81401 0.74178 0.59115 0.88609 0.90027 0.76632 0.10719 0.15097 -0.01920 1.17445 0.81400 0.74292 0.56388 0.82572 0.90603 0.81538 0.01033 0.10787 0.13693 1.17427 0.81400 0.73281 0.58840 0.83399 0.88256 0.91829 0.00971 0.01951 0.12621 1.17438 0.81401 0.74164 0.59029 0.88051 0.82284 0.87133 0.11088 0.10263 0.10177 1.17472 0.81390 0.80400 0.48996 0.93496 0.84557 0.67078 0.14518 0.06392 0.15671 1.17467 0.81394 0.81261 0.23454 0.86002 0.77228 0.79530 0.09186 0.13151 0.14102 1.17460 0.81418 0.79788 0.22904 0.82187 0.83711 0.80420 0.09525 0.07026 0.08959 1.17418 0.81433 0.72621 0.71395 0.89819 0.92581 0.91658 0.18685 0.21068 0.20255 0.50873 0.21964 0.51244 0.24239 0.49653 0.19954 0.50253 0.18836 0.48623 0.18371 0.50763 0.30760 0.47559 0.15150 0.47188 0.15809 0.46968 0.15600 0.50279 0.23911 0.50336 0.24007 0.50995 0.27096 0.46653 0.13326</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O O O N C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.482537 -0.472003 -0.475557 -0.407599 -0.174276 -0.239486 -0.292624 -0.400543 -0.112997 -0.097506 -0.099751 -0.210268 -0.099689 0.172249 0.266030 -0.769343 0.271633 0.245169 0.303930 0.309114 0.330062 0.184772 0.372911 0.370027 0.374317 0.258101 0.256562 0.219091 0.400211</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">-6.24920890e-01 4.04324922e-01 -3.91819929e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5884 1.0277 -0.9959</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1380</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.6538 -108.1404 -90.1684</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5049 6.2263 -5.2532</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.6671 -13.8195 4.1525 -4.5049 6.2263 -5.2532</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-58.8693 11.3917 3.6337 16.1820 2.9122 -13.4790 19.2632 -17.0444 -14.6343 -0.2723</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2440.5836 -1525.7031 -704.8793 -27.0392 -108.7001 -69.1887 79.0072 -32.8941 22.1570 -569.4326 -512.2561 -361.8999 -45.9538 26.6853 -22.5196</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-892.9179816</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.648E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.468E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.1872293,-10.2744819,3.0872525,-3.3492873,4.6290722,-3.9056058</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H13N1O7)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.6249209 0.4043249 -0.3918199</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="-0.5919316"
                        y3="-1.49392743"
                        z3="-1.91053818">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014700 -0.000000964 -0.000009110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005907 0.000011486 0.000016635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000026459 0.000002286 0.000005147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000032904 -0.000024510 0.000011656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008881 0.000007741 -0.000010518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000012865 -0.000012097 0.000008164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000042719 -0.000018957 -0.000068658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000036034 -0.000034105 -0.000011540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011944 0.000012851 0.000005808</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002809 0.000006978 -0.000007816</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000025304 0.000015642 0.000005114</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005880 -0.000015426 -0.000033864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000005497 -0.000034648 0.000008276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000033765 0.000037535 0.000010435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000033137 0.000046228 0.000098578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000959 -0.000085985 -0.000068855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002639 -0.000002452 -0.000001636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008507 0.000012966 0.000005622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011227 0.000006735 -0.000004500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007237 -0.000011936 0.000011596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000029967 -0.000004192 -0.000018003</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000831 0.000008187 -0.000005938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007837 0.000000723 -0.000003998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007412 -0.000006715 -0.000001825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000015483 -0.000008554 0.000006117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000015589 0.000030341 0.000004821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000009671 0.000040713 0.000030277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000002046 0.000029712 0.000008570</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007376 -0.000009585 0.000009443</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.87745525"
                        y3="-0.22041443"
                        z3="-1.96158345"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.3409188"
                        y3="2.08089969"
                        z3="-0.57645204"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.71580992"
                        y3="-0.67452837"
                        z3="1.77072735"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.03644307"
                        y3="-3.08411626"
                        z3="1.04937848"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.63370603"
                        y3="0.5210404"
                        z3="1.21923682"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.70185084"
                        y3="1.90846142"
                        z3="1.07077614"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.17928218"
                        y3="0.09509691"
                        z3="-0.29973217"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.03523028"
                        y3="-0.98986367"
                        z3="-0.67485547"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.84843039"
                        y3="0.26488782"
                        z3="-1.03489374"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.13221176"
                        y3="-0.73908164"
                        z3="0.29534162"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51703496"
                        y3="1.07960095"
                        z3="0.1095345"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.71424763"
                        y3="-2.05803356"
                        z3="0.82701986"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.41314867"
                        y3="0.28741496"
                        z3="1.06041019"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.38376408"
                        y3="1.40194545"
                        z3="0.12250071"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.47292824"
                        y3="2.17638488"
                        z3="-0.60435549"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6971989"
                        y3="-1.76148694"
                        z3="-0.24131187"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.18319908"
                        y3="0.9839078"
                        z3="-1.55847965"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.76208274"
                        y3="-0.18754845"
                        z3="1.18514011"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.72329784"
                        y3="1.57253539"
                        z3="0.70765954"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.59490614"
                        y3="-0.24156461"
                        z3="-1.17145037"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.81331046"
                        y3="-2.01515129"
                        z3="1.0387469"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.13373333"
                        y3="-1.60943831"
                        z3="-2.57724787"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.4544119"
                        y3="0.56254697"
                        z3="-2.17182546"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.21835838"
                        y3="2.13099574"
                        z3="-0.10553963"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.27039881"
                        y3="2.43506087"
                        z3="0.11390429"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.05445298"
                        y3="3.12494707"
                        z3="-0.98106608"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.91963967"
                        y3="1.61751421"
                        z3="-1.44402327"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.31621648"
                        y3="-1.16328556"
                        z3="2.39607822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.08809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,9,12-15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:2.3,3.3,8.3,10.1,11.1,16.1/rA:29OOOOO1O1O1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s15;s9;s10;s11;s12;s8;s13;s1;s2;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000073494</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H13NO7)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="-0.59193"
                        y3="-1.49393"
                        z3="-1.91054"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.87746"
                        y3="-0.22041"
                        z3="-1.96158"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.34092"
                        y3="2.0809"
                        z3="-0.57645"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.71581"
                        y3="-0.67453"
                        z3="1.77073"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.03644"
                        y3="-3.08412"
                        z3="1.04938"/>
                  <atom elementType="O"
                        id="a6"
                        x3="3.63371"
                        y3="0.52104"
                        z3="1.21924"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.70185"
                        y3="1.90846"
                        z3="1.07078"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.17928"
                        y3="0.0951"
                        z3="-0.29973"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.03523"
                        y3="-0.98986"
                        z3="-0.67486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.84843"
                        y3="0.26489"
                        z3="-1.03489"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.13221"
                        y3="-0.73908"
                        z3="0.29534"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.51704"
                        y3="1.0796"
                        z3="0.10953"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.71425"
                        y3="-2.05803"
                        z3="0.82702"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.41315"
                        y3="0.28742"
                        z3="1.06041"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.38376"
                        y3="1.40195"
                        z3="0.1225"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.47293"
                        y3="2.17639"
                        z3="-0.60436"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.6972"
                        y3="-1.76149"
                        z3="-0.24131"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.1832"
                        y3="0.98391"
                        z3="-1.55848"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.76208"
                        y3="-0.18755"
                        z3="1.18514"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.7233"
                        y3="1.57254"
                        z3="0.70766"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.59491"
                        y3="-0.24157"
                        z3="-1.17145"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.81331"
                        y3="-2.01515"
                        z3="1.03875"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.13373"
                        y3="-1.60944"
                        z3="-2.57725"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.45441"
                        y3="0.56255"
                        z3="-2.17183"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.21836"
                        y3="2.1310"
                        z3="-0.10554"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.2704"
                        y3="2.43506"
                        z3="0.1139"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.05445"
                        y3="3.12495"
                        z3="-0.98107"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.91964"
                        y3="1.61751"
                        z3="-1.44402"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.31622"
                        y3="-1.16329"
                        z3="2.39608"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <formula concise="C 8 H 13 N 1 O 7"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.08809999999988</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/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,9,12-15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:2.3,3.3,8.3,10.1,11.1,16.1/rA:29OOOOO1O1O1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s15;s9;s10;s11;s12;s8;s13;s1;s2;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20866.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=000073494-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000073494</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 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="29">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 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="29">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">0.000228 0.000065 0.077357 0.018870</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">-9.730049e-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">1220.1524074319</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">436</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">186</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</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="-0.591932"
                                 y3="-1.493927"
                                 z3="-1.910538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.877455"
                                 y3="-0.220414"
                                 z3="-1.961583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.340919"
                                 y3="2.0809"
                                 z3="-0.576452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.71581"
                                 y3="-0.674528"
                                 z3="1.770727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.036443"
                                 y3="-3.084116"
                                 z3="1.049378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.633706"
                                 y3="0.52104"
                                 z3="1.219237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.701851"
                                 y3="1.908461"
                                 z3="1.070776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.179282"
                                 y3="0.095097"
                                 z3="-0.299732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.03523"
                                 y3="-0.989864"
                                 z3="-0.674855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.84843"
                                 y3="0.264888"
                                 z3="-1.034894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.132212"
                                 y3="-0.739082"
                                 z3="0.295342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.517035"
                                 y3="1.079601"
                                 z3="0.109534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.714248"
                                 y3="-2.058034"
                                 z3="0.82702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.413149"
                                 y3="0.287415"
                                 z3="1.06041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.383764"
                                 y3="1.401945"
                                 z3="0.122501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.472928"
                                 y3="2.176385"
                                 z3="-0.604355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.697199"
                                 y3="-1.761487"
                                 z3="-0.241312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.183199"
                                 y3="0.983908"
                                 z3="-1.55848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.762083"
                                 y3="-0.187548"
                                 z3="1.18514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.723298"
                                 y3="1.572535"
                                 z3="0.70766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.594906"
                                 y3="-0.241565"
                                 z3="-1.17145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.81331"
                                 y3="-2.015151"
                                 z3="1.038747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.133733"
                                 y3="-1.609438"
                                 z3="-2.577248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.454412"
                                 y3="0.562547"
                                 z3="-2.171825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.218358"
                                 y3="2.130996"
                                 z3="-0.10554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.270399"
                                 y3="2.435061"
                                 z3="0.113904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.054453"
                                 y3="3.124947"
                                 z3="-0.981066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.91964"
                                 y3="1.617514"
                                 z3="-1.444023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.316216"
                                 y3="-1.163286"
                                 z3="2.396078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.08809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,9,12-15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:2.3,3.3,8.3,10.1,11.1,16.1/rA:29OOOOO1O1O1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s15;s9;s10;s11;s12;s8;s13;s1;s2;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 2.778905 0.000000 4.812566 2.725699 0.000000 4.421402 3.763308 3.673199 0.000000 3.389306 5.075182 6.381793 3.728452 0.000000 5.631305 3.708340 2.707205 2.326338 5.902228 0.000000 4.657939 5.151577 4.368877 4.340757 5.036770 5.514993 0.000000 2.763942 4.395271 4.944917 4.477819 3.637798 6.023249 2.322611 0.000000 1.474559 2.375187 3.841286 2.984067 2.916737 4.338138 3.803284 2.494378 0.000000 2.436150 1.467366 2.394910 3.083239 4.371815 3.592281 3.693117 3.120310 1.537961 0.000000 2.393240 3.797476 4.557956 3.208139 2.465142 5.015522 2.816961 1.465034 1.538537 2.588518 0.000000 3.892490 2.471734 1.466956 2.424055 4.973942 2.454328 3.460090 3.847013 2.663400 1.555797 3.218795 0.000000 3.011982 4.904435 5.961953 3.817063 1.249683 5.950300 3.973997 2.474227 2.541120 3.928105 1.536581 4.560782 0.000000 4.585872 3.110836 2.429223 1.384257 4.823591 1.252823 4.422796 4.793474 3.208907 2.615177 3.769431 1.527987 4.753000 0.000000 3.966104 5.013326 4.824121 4.882100 4.774842 6.179706 1.273102 1.388505 3.494003 3.616565 2.486011 3.914116 3.593891 5.013205 0.000000 4.845353 6.017750 5.814698 6.379006 6.028612 7.521297 2.452460 2.469428 4.726233 4.744820 3.845563 5.158711 4.803342 6.401996 1.521300 0.000000 2.125973 2.593693 4.192621 2.503467 2.533918 3.995774 4.576629 3.424100 1.105244 2.181476 2.163343 2.977752 2.654119 2.972703 4.430801 5.747051 0.000000 2.620007 2.117401 2.612188 4.022801 4.983700 4.453758 3.364699 2.820594 2.167594 1.110704 2.852307 2.137884 4.306312 3.509468 3.096732 3.962275 3.088093 0.000000 3.364342 4.107324 4.228201 2.592299 2.912698 4.452664 2.299891 2.072000 2.176925 2.779748 1.110372 2.820811 2.129222 3.212981 2.507098 4.017356 2.577121 3.129428 0.000000 4.241224 3.416373 2.126988 2.676655 4.989775 3.136531 2.475085 3.409198 2.991768 2.182222 2.992741 1.109395 4.374575 2.152106 3.166283 4.437830 3.466545 2.402827 2.352071 0.000000 2.475190 4.541670 5.487279 5.236997 3.929501 6.715099 3.232296 1.022730 2.779240 3.483060 2.130370 4.504937 2.840599 5.508324 2.102383 2.634198 3.743431 3.060955 2.985913 4.222853 0.000000 3.728871 5.850328 6.778833 4.779748 2.073658 6.930285 4.078124 2.578113 3.478768 4.786116 2.237654 5.403038 1.120091 5.711230 3.563785 4.550149 3.745206 4.971822 2.751199 5.048634 2.842231 0.000000 0.992187 2.312790 4.742726 4.720372 4.086123 5.585879 5.390089 3.666409 2.003166 2.530365 3.257593 4.045152 3.899399 4.693223 4.763913 5.588628 2.407740 2.786715 4.120658 4.611199 3.360478 4.682423 0.000000 3.684775 0.995042 2.205333 4.197571 5.988353 3.590510 5.440631 5.019399 3.240886 1.990073 4.543679 2.520044 5.765262 3.244186 5.420006 6.339936 3.495113 2.390010 4.709320 3.508314 5.209890 6.685895 3.204284 0.000000 5.560251 3.282079 0.997079 3.694454 6.828950 2.125913 5.063763 5.772098 4.494017 3.156361 5.227381 2.011514 6.538214 2.325208 5.653962 6.710006 4.639623 3.555142 4.783870 2.683002 6.368614 7.408168 5.441976 2.704289 0.000000 5.750342 7.011084 6.656692 6.946172 6.464897 8.207321 2.791120 3.165327 5.557940 5.677306 4.467250 5.944046 5.218270 7.083648 2.150998 1.103979 6.512620 4.973655 4.509313 5.102304 3.409360 4.773136 6.557183 7.345335 7.498139 0.000000 5.316195 6.039584 5.510334 6.690574 6.837217 7.506873 2.742157 3.226474 5.154762 4.838939 4.500550 5.125559 5.650541 6.489521 2.153235 1.103088 6.204786 3.924264 4.573842 4.419636 3.403062 5.527965 5.926781 6.191235 6.411134 1.775789 0.000000 4.579557 6.103455 6.337350 6.880870 6.052702 8.083826 3.365628 2.579923 4.799066 4.973075 4.043351 5.679817 4.850881 6.938700 2.204401 1.103146 5.846312 4.153052 4.487863 5.117483 2.298998 4.537000 5.303513 6.501630 7.280537 1.794032 1.798675 0.000000 5.207071 4.480037 4.400146 0.995206 4.091884 2.440838 5.228472 5.390772 3.829308 3.995703 4.060135 3.301139 4.416691 1.974320 5.817162 7.325994 3.151965 4.979833 3.448820 3.587877 6.139702 5.374017 5.449427 4.885011 4.233704 7.844738 7.657554 7.833589 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H13NO7</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="-0.802015"
                                 y3="1.227777"
                                 z3="2.063186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.689352"
                                 y3="-0.002328"
                                 z3="2.110551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.315359"
                                 y3="-2.054614"
                                 z3="0.429579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.79485"
                                 y3="1.021467"
                                 z3="-1.509283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.066069"
                                 y3="3.250216"
                                 z3="-0.643733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.697048"
                                 y3="-0.217082"
                                 z3="-0.999887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.596312"
                                 y3="-1.688037"
                                 z3="-1.48132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.2223"
                                 y3="-0.115711"
                                 z3="0.109419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.07131"
                                 y3="0.930152"
                                 z3="0.817468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.745508"
                                 y3="-0.353266"
                                 z3="1.043235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.156065"
                                 y3="0.815608"
                                 z3="-0.267558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.518896"
                                 y3="-0.971287"
                                 z3="-0.156943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.731323"
                                 y3="2.19236"
                                 z3="-0.634591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.462313"
                                 y3="-0.028584"
                                 z3="-0.90261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.360208"
                                 y3="-1.344308"
                                 z3="-0.522621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.479815"
                                 y3="-2.237617"
                                 z3="-0.009946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.600623"
                                 y3="1.769091"
                                 z3="0.560072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.062217"
                                 y3="-1.154222"
                                 z3="1.397139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.706155"
                                 y3="0.413835"
                                 z3="-1.199805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.785277"
                                 y3="-1.377193"
                                 z3="-0.883442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.710555"
                                 y3="0.075938"
                                 z3="0.987403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.810004"
                                 y3="2.166813"
                                 z3="-0.935259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.131435"
                                 y3="1.249246"
                                 z3="2.794141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.269425"
                                 y3="-0.799936"
                                 z3="2.242633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.226515"
                                 y3="-2.0185"
                                 z3="0.026271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.214357"
                                 y3="-2.393576"
                                 z3="-0.8192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.065791"
                                 y3="-3.226873"
                                 z3="0.248432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.002519"
                                 y3="-1.821951"
                                 z3="0.868081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.427179"
                                 y3="1.609766"
                                 z3="-2.003752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 13 N 1 O 7"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">222.08809999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,9,12-15H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:2.3,3.3,8.3,10.1,11.1,16.1/rA:29OOOOO1O1O1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s15;s9;s10;s11;s12;s8;s13;s1;s2;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6051148 0.3902454 0.3309100</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= 7503 NPrTT= 38601 LenC2= 6884 LenP2D= 22965.</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= 186 RedAO= T EigKep= 2.15D-03 NBF= 186</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186</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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29.</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">-892.517105545370</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.619276756091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102171210720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.730955675883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.111678919793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-891.891224175757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.839731500127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.845878181298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.954654005541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.904900371862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059022190564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917372275620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012471903758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.917913491371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000541215751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918006379298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000092887927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918013071872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006692574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918017048992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003977120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918001929836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015119156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918002184958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000255122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918002098120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000086838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918002229701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000131581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918002239892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918002239948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918002240032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-892.918002240027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-892.918002240</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.890404615690e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.535930833842e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.533819962601e+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=154626952.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      125308 IEndB=      125308 NGot=  4160749568 MDV=  4009392125</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4009392125 LenY=  4009357088</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=  17391 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=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 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=11111111111111111111111111111</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= 4160749088 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=154510289.</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= 17391 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 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 8.54D-15 1.11D-09 XBig12= 1.70D+02 4.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 8.54D-15 1.11D-09 XBig12= 1.06D+02 2.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 8.54D-15 1.11D-09 XBig12= 1.73D-01 5.20D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 8.54D-15 1.11D-09 XBig12= 1.21D-04 1.12D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.54D-15 1.11D-09 XBig12= 1.24D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.54D-15 1.11D-09 XBig12= 1.02D-12 9.14D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.54D-15 1.11D-09 XBig12= 3.76D-16 1.44D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 421 with 90 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 115.61 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">127.527 2.659 122.179 -2.921 -1.282 97.111</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">209.201 -3.034 216.178 -12.229 10.960 169.154</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">PT1213.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Jun  7 03:03:34 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-18.84414 -18.80120 -18.78649 -18.78143 -18.77711 -18.77071 -18.74914 -14.04462 -10.06786 -10.01989 -10.00134 -9.98907 -9.97663 -9.97048 -9.96224 -9.91570 -1.05242 -0.97921 -0.97537 -0.96443 -0.96138 -0.94572 -0.92880 -0.86263 -0.74083 -0.71237 -0.67533 -0.64715 -0.60074 -0.55929 -0.55633 -0.53579 -0.51377 -0.48295 -0.47696 -0.46628 -0.45876 -0.44406 -0.43496 -0.42198 -0.41324 -0.40358 -0.39784 -0.39322 -0.38172 -0.37566 -0.36408 -0.35859 -0.35479 -0.33519 -0.32762 -0.31980 -0.31168 -0.30736 -0.29935 -0.27285 -0.25479 -0.24603 -0.23840 -0.23288 -0.22123 -0.21649</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="124">-0.09004 -0.08168 -0.04108 0.00624 0.01852 0.04394 0.05562 0.07957 0.08839 0.09695 0.09999 0.10829 0.11723 0.12418 0.12529 0.13092 0.13838 0.14483 0.14588 0.15480 0.16173 0.17571 0.18788 0.19220 0.20180 0.22077 0.23377 0.23944 0.24381 0.25274 0.25811 0.26367 0.28847 0.29285 0.31077 0.32116 0.32868 0.34454 0.35381 0.36845 0.38066 0.38927 0.39855 0.40461 0.41701 0.44341 0.45401 0.45731 0.46230 0.47279 0.48776 0.50113 0.51464 0.53202 0.53908 0.56325 0.58634 0.59843 0.61069 0.62079 0.62345 0.64458 0.65852 0.70271 0.71789 0.73296 0.73898 0.75554 0.76750 0.77079 0.78751 0.79178 0.81456 0.82233 0.82557 0.83430 0.85614 0.87044 0.88359 0.90751 0.92118 0.93997 0.95014 0.95833 0.96203 0.99997 1.02256 1.04412 1.05644 1.06931 1.09171 1.10538 1.13084 1.14266 1.20315 1.21321 1.21772 1.26637 1.30191 1.41744 1.50199 1.56855 1.62739 1.65703 1.68575 1.72211 1.73379 1.79508 22.33407 22.38403 22.42326 22.51180 22.57514 22.59761 22.62070 22.63638 31.48266 41.42435 41.47405 41.49521 41.50534 41.51858 41.53864 41.56022</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="29">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O O O O N C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.482564 -0.471946 -0.475543 -0.407582 -0.174269 -0.239452 -0.292535 -0.400503 -0.112907 -0.097578 -0.099869 -0.210203 -0.099689 0.172183 0.265878 -0.769353 0.271613 0.245108 0.304004 0.309124 0.330071 0.184805 0.372905 0.370024 0.374303 0.258092 0.256559 0.219099 0.400222</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O O O O N C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.109659 -0.101922 -0.101240 -0.007360 -0.174269 -0.239452 -0.292535 -0.070432 0.158706 0.147531 0.204135 0.098922 0.085117 0.172183 0.265878 -0.035603</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">-6.41718622e-01 -4.69089020e-01 2.75379468e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.27527040e+02 2.65927293e+00 1.22178662e+02 -2.92067546e+00 -1.28187091e+00 9.71109028e+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">-10.6805 -4.8748 -0.0004 -0.0003 0.0005 7.8743 29.6938 47.2247 49.8865</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="81">29.6162 47.1752 49.8774 64.2224 73.0079 80.8117 94.7371 101.4373 129.7619 152.4293 169.5446 182.9052 248.2004 252.5667 266.0820 288.2528 341.4316 361.3520 391.0174 419.2405 457.0951 468.1686 478.4952 516.4019 546.2229 561.0586 579.4351 595.8586 619.4770 624.6437 644.2047 682.8839 747.9008 816.8251 846.4375 913.5421 919.0423 957.8192 985.0142 1000.8034 1029.8948 1044.1161 1046.9433 1060.4969 1070.4271 1089.2819 1128.8596 1199.6203 1206.6869 1246.1400 1254.0961 1269.0529 1280.5637 1285.8701 1294.5786 1302.4050 1322.3828 1362.2415 1373.9566 1386.1112 1390.7107 1402.6128 1450.0416 1459.2136 1475.7007 1600.3591 1642.3821 1645.4538 2883.1550 2973.6027 2982.3898 2985.5568 3000.7259 3044.4379 3098.7063 3108.0245 3468.0699 3504.1479 3521.0314 3545.8866 3552.7704</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">7.1363 7.3885 4.3294 7.3457 2.0441 2.5814 3.4252 3.8599 4.3718 5.5720 7.4398 3.8562 5.8686 4.1621 4.1974 3.7321 3.2246 4.0648 2.0488 2.7245 2.8698 1.6305 2.2148 3.3676 1.2489 3.1335 3.1014 4.1048 1.9999 1.4151 2.7363 3.0089 3.9471 4.5904 2.4716 3.2181 4.8235 3.9086 2.6568 2.1172 3.0690 1.7318 3.8521 3.0075 2.4111 2.5650 2.6259 1.2295 1.2021 1.2647 1.3424 1.5045 1.3726 1.5027 1.2923 1.3958 1.3077 1.2811 1.4793 1.6430 1.2279 1.7618 1.0517 1.4607 1.4271 6.0475 9.1439 9.3889 1.0868 1.0827 1.0848 1.0796 1.0360 1.0847 1.0981 1.1009 1.0652 1.0644 1.0644 1.0778 1.0654</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0037 0.0097 0.0063 0.0179 0.0064 0.0099 0.0181 0.0234 0.0434 0.0763 0.1260 0.0760 0.2130 0.1564 0.1751 0.1827 0.2215 0.3127 0.1846 0.2821 0.3533 0.2106 0.2988 0.5291 0.2195 0.5812 0.6135 0.8587 0.4522 0.3253 0.6690 0.8267 1.3008 1.8045 1.0433 1.5824 2.4004 2.1127 1.5188 1.2494 1.9179 1.1124 2.4877 1.9929 1.6277 1.7931 1.9716 1.0425 1.0313 1.1571 1.2439 1.4275 1.3262 1.4639 1.2761 1.3949 1.3473 1.4007 1.6453 1.8598 1.3992 2.0422 1.3029 1.8325 1.8310 9.1255 14.5321 14.9775 5.3227 5.6406 5.6849 5.6696 5.4962 5.9235 6.2123 6.2659 7.5481 7.7006 7.7749 7.9844 7.9234</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.7041 8.8180 1.0176 3.8259 6.7613 4.4595 5.9588 1.5570 3.3136 1.9779 1.1665 22.3171 20.4135 23.8526 26.7443 9.2463 32.4585 9.7329 31.5638 77.3241 25.3636 112.3578 33.4100 17.3387 104.7986 34.9292 21.4729 54.9665 36.4882 127.5131 100.2499 39.1972 14.2223 3.4179 30.6078 13.8341 29.2430 44.7994 108.4207 60.4715 18.1061 7.9779 35.8838 56.8817 121.5454 2.9641 44.0375 28.0818 20.2799 16.4429 33.3695 14.0853 108.6070 97.0951 15.3093 24.7382 24.7384 7.1619 48.5772 1.1347 65.1370 16.1643 18.8682 158.8931 59.8062 157.3009 257.2017 166.7661 111.9053 35.4512 8.4450 33.5822 7.9122 16.1474 8.0425 15.2192 51.9785 27.9355 45.1853 35.7883 30.7365</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.00 -0.11 -0.01 -0.07 -0.15 0.04 0.17 0.06 -0.07 -0.05 0.03 -0.04 0.19 -0.08 -0.13 0.07 0.29 0.14 -0.15 -0.07 0.09 -0.06 0.04 0.01 0.00 -0.09 -0.01 0.00 -0.09 -0.04 0.01 -0.06 -0.02 0.09 0.01 -0.05 0.11 -0.04 -0.10 0.04 0.13 0.02 -0.14 0.02 0.07 -0.20 0.11 0.10 0.00 -0.08 0.01 -0.01 -0.13 -0.14 -0.02 -0.14 0.00 0.15 -0.02 -0.08 -0.03 0.10 0.02 0.12 0.02 -0.14 0.00 -0.18 0.00 -0.04 -0.14 -0.01 0.20 0.21 0.02 -0.21 0.13 0.10 -0.27 0.09 0.14 -0.18 0.18 0.08 -0.09 0.13 0.02 0.04 0.01 -0.02 0.06 0.07 -0.06 -0.08 -0.05 -0.07 0.28 0.16 0.17 -0.14 -0.06 -0.08 0.14 -0.09 0.09 -0.29 0.07 -0.16 0.01 -0.07 0.09 0.00 0.01 -0.04 0.05 0.04 -0.05 -0.03 -0.06 0.00 0.04 0.05 -0.05 -0.09 -0.09 -0.03 0.16 0.03 0.07 -0.12 -0.01 0.00 -0.05 -0.03 0.12 -0.04 0.03 -0.09 0.07 0.02 -0.03 -0.08 -0.09 -0.01 0.05 0.15 -0.11 0.15 -0.11 0.18 -0.10 -0.15 -0.01 0.06 0.04 -0.05 0.03 0.06 0.00 -0.07 -0.14 -0.06 -0.17 0.01 0.23 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               <property>
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                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">222.08809999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H13NO7/c1-3(11)9-4(2-10)5(12)6(13)7(14)8(15)16/h2,4-7,9,12-15H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:2.3,3.3,8.3,10.1,11.1,16.1/rA:29OOOOO1O1O1NCCCCC3C3C3CHHHHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s15;s9;s10;s11;s12;s8;s13;s1;s2;s3;s16;s16;s16;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
