<?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-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276314</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="3.04373"
                        y3="0.14948"
                        z3="-0.60733"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.7186"
                        y3="2.17429"
                        z3="1.23545"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.46194"
                        y3="-0.03492"
                        z3="0.65397"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.74755"
                        y3="-0.80408"
                        z3="1.43188"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.6797"
                        y3="-1.78105"
                        z3="-0.60677"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.31371"
                        y3="-0.75196"
                        z3="0.98911"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.83718"
                        y3="0.00083"
                        z3="0.1290"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.04427"
                        y3="-1.2442"
                        z3="0.36124"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.05021"
                        y3="0.5574"
                        z3="1.64034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.24751"
                        y3="1.09065"
                        z3="1.04288"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.28697"
                        y3="-0.28081"
                        z3="0.44735"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.49615"
                        y3="-0.91857"
                        z3="0.22556"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.5009"
                        y3="-0.0058"
                        z3="-0.52358"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.80773"
                        y3="-0.20546"
                        z3="0.09165"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.88142"
                        y3="-1.44826"
                        z3="-0.77391"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.84988"
                        y3="0.32815"
                        z3="-1.32289"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.75401"
                        y3="0.35878"
                        z3="-0.93322"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.24338"
                        y3="-1.81046"
                        z3="-0.5744"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.42963"
                        y3="-1.9488"
                        z3="1.08737"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.9260"
                        y3="0.38914"
                        z3="2.73872"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.89375"
                        y3="1.27752"
                        z3="1.53078"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.82153"
                        y3="0.68098"
                        z3="-1.32899"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.83313"
                        y3="0.36131"
                        z3="0.4637"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.07974"
                        y3="-1.27418"
                        z3="0.15547"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.39506"
                        y3="0.39747"
                        z3="0.80916"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.96836"
                        y3="-1.56496"
                        z3="-0.86691"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.55241"
                        y3="-2.09804"
                        z3="0.05166"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.42571"
                        y3="-1.83532"
                        z3="-1.69443"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.87441"
                        y3="0.34392"
                        z3="-1.71472"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.4531"
                        y3="1.34919"
                        z3="-1.38637"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.24998"
                        y3="-0.29844"
                        z3="-2.00206"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
               </bondArray>
               <formula concise="C10H15NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1106999999999</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/C10H15NO5/c1-3-15-9(13)7-5-11(6-8(7)12)10(14)16-4-2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,8,9,7,10,11,12,6,2,4,5,1,3/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:31OO1OO1O1NCCCC3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s2s7s9;s1s4s7;s3s5s6;s1;s3;s13;s14;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29004.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=000276314.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 13 10 12 14 11 12 8 9 12 8 10 11 17 18 19 10 20 21 15 22 23 16 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3675 1.4678 1.1972 1.3774 1.4685 1.2063 1.2126 1.4993 1.4859 1.4174 1.543 1.5397 1.5108 1.124 1.1116 1.1173 1.5249 1.1181 1.1145 1.5127 1.106 1.1045 1.5124 1.1046 1.106 1.0971 1.1009 1.0977 1.097 1.0973 1.1017</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 12 8 8 9 8 8 8 10 10 11 6 6 6 7 7 18 6 6 6 10 10 20 2 2 7 1 1 4 3 3 5 1 1 1 15 15 22 3 3 3 16 16 24 13 13 13 26 26 27 14 14 14 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">13 14 9 12 12 10 11 17 11 17 17 7 18 19 18 19 19 10 20 21 20 21 21 7 9 9 4 7 7 5 6 6 15 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">118.1685 116.6793 108.8259 116.241 119.1843 105.2486 111.4717 110.911 111.9872 107.8892 109.2391 106.3663 111.5957 107.0982 112.7464 111.3683 107.5626 106.6986 108.52 113.0828 110.0576 112.3114 106.1334 125.835 126.0414 108.1168 123.685 108.0503 128.2586 124.3108 109.9984 125.4276 109.9479 100.4025 108.3282 113.4981 112.9058 110.9384 110.0423 108.4152 100.0748 112.8625 113.5533 111.049 111.3876 111.3188 111.7531 107.2691 107.6199 107.2584 111.4178 111.8599 111.145 107.6786 107.2484 107.2577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">13 13 11 11 11 14 14 12 12 12 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 10 10 10 11 11 11 17 17 17 8 8 11 11 17 17 8 8 10 10 17 17 6 6 20 20 21 21 1 1 1 22 22 22 23 23 23 3 3 3 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">4 7 15 22 23 5 6 16 24 25 7 18 19 7 18 19 10 20 21 10 20 21 3 5 3 5 6 18 19 6 18 19 6 18 19 2 9 2 9 2 9 1 4 1 4 1 4 2 7 2 7 2 7 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-1.4687 179.3578 76.4418 -163.6981 -47.3665 2.6413 -171.734 -76.2941 47.5786 163.9147 -22.7898 -146.1331 96.3961 115.1496 -8.1937 -125.6645 17.9413 -100.6208 141.907 -118.5673 122.8705 5.3984 -158.3401 27.3618 -24.915 160.7868 18.2141 140.8348 -98.142 139.8304 -97.5489 23.4743 -98.2088 24.4119 145.4351 173.3635 -7.5397 52.0832 -128.8201 -68.1645 110.9322 130.3304 -48.7937 -112.0495 68.8264 7.4082 -171.7158 173.0533 -6.041 -69.3942 111.5115 48.613 -130.4814 171.4426 -68.8826 51.0258 59.8962 179.5711 -60.5206 -67.4581 52.2168 172.1251 -171.9062 -51.3194 68.5416 66.8452 -172.568 -52.707 -60.6733 59.9135 179.7745</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">168</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 40851 LenC2= 7013 LenP2D= 22906.</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= 190 RedAO= T EigKep= 2.52D-03 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 12 out of a maximum of 168</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="87">0.00142 0.00243 0.00397 0.00600 0.00600 0.00671 0.00766 0.00792 0.01479 0.01779 0.01972 0.02147 0.03153 0.04060 0.04438 0.04798 0.05089 0.05137 0.05300 0.05541 0.05610 0.05677 0.05746 0.05780 0.05861 0.05886 0.06679 0.06706 0.07022 0.08049 0.08382 0.08664 0.10436 0.11718 0.11727 0.13767 0.13829 0.14031 0.15598 0.15984 0.16008 0.16010 0.16019 0.16123 0.20413 0.21812 0.22008 0.22495 0.24104 0.24780 0.24917 0.25013 0.25151 0.25341 0.26679 0.26946 0.27546 0.27989 0.29201 0.30856 0.31080 0.31152 0.31436 0.31657 0.31774 0.31981 0.32189 0.32559 0.33030 0.33039 0.33173 0.33198 0.33451 0.33540 0.33904 0.33961 0.33999 0.34010 0.34355 0.36423 0.38614 0.42220 0.50157 0.52091 0.86895 0.98951 1.03424</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.55844878D-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">0.00215129 0.00000228 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000193 0.00000134 0.00000134</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="158">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="158">2.61943 2.83579 2.35303 2.66363 2.82010 2.36750 2.38147 2.80276 2.76870 2.59927 2.91924 2.95345 2.87386 2.09060 2.07995 2.09187 2.90136 2.09679 2.08708 2.89200 2.08081 2.08579 2.89339 2.08643 2.08254 2.08956 2.08389 2.08547 2.09018 2.08618 2.08438 2.03625 2.00932 1.97018 2.12007 2.19250 1.81610 1.98936 1.95015 1.95177 1.85382 1.89757 1.80879 1.91160 1.94426 1.98652 1.91846 1.89402 1.81357 1.97561 1.95851 1.90629 1.94190 1.86864 2.20286 2.18924 1.89108 2.17533 1.92422 2.18328 2.17574 1.92138 2.18607 1.93115 1.80226 1.89027 1.96128 1.94759 1.92495 1.93918 1.89322 1.80584 1.94075 1.95674 1.92289 1.91134 1.93568 1.93735 1.88697 1.88765 1.90353 1.91496 1.93751 1.93068 1.88791 1.88753 1.90406 -0.03910 3.07499 1.51388 -2.66713 -0.62592 -0.05271 3.08811 -1.47795 0.66042 2.70234 -0.47340 -2.59922 1.58849 2.69818 0.57236 -1.52311 0.29309 -1.77281 2.39291 -2.87998 1.33731 -0.78016 3.10338 -0.03899 -0.00422 3.13659 0.43592 2.51086 -1.64378 2.56635 -1.64189 0.48665 -1.55701 0.51793 2.64647 2.85752 -0.28100 0.70241 -2.43610 -1.36516 1.77951 2.58831 -0.58094 -1.64101 1.47293 0.40035 -2.76890 -3.12949 0.00906 -1.01645 2.12210 1.04269 -2.10194 3.05705 -1.14500 0.97403 1.05258 3.13372 -1.03044 -1.12011 0.96103 3.08006 -3.06001 -0.97425 1.14214 1.11254 -3.08489 -0.96849 -1.04882 1.03693 -3.12985</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="158">-0.00006 0.00000 -0.00007 0.00000 0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="158">-0.00007 0.00000 -0.00006 -0.00009 0.00001 -0.00008 0.00004 0.00001 -0.00001 -0.00012 0.00011 -0.00002 0.00010 -0.00006 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00009 -0.00005 0.00013 -0.00008 -0.00020 0.00010 -0.00014 0.00024 0.00009 0.00004 0.00001 -0.00017 -0.00003 -0.00003 0.00016 0.00000 -0.00022 0.00002 0.00008 0.00005 0.00007 -0.00009 0.00003 0.00006 -0.00003 0.00007 -0.00007 0.00007 0.00001 -0.00008 0.00007 -0.00003 0.00001 -0.00006 -0.00002 0.00003 -0.00007 0.00005 -0.00004 0.00001 0.00000 0.00004 0.00004 0.00000 -0.00002 0.00002 -0.00005 0.00001 0.00011 0.00001 -0.00005 0.00000 -0.00005 -0.00002 0.00045 0.00012 -0.00074 -0.00079 -0.00077 -0.00030 -0.00037 0.00041 0.00041 0.00047 -0.00021 -0.00020 -0.00030 -0.00035 -0.00034 -0.00044 0.00031 0.00033 0.00039 0.00046 0.00048 0.00054 0.00005 -0.00002 -0.00011 -0.00018 0.00000 0.00002 0.00018 -0.00034 -0.00032 -0.00016 -0.00029 -0.00026 -0.00010 0.00027 0.00020 0.00064 0.00058 0.00046 0.00039 -0.00140 -0.00174 -0.00174 -0.00208 -0.00147 -0.00180 -0.00037 -0.00030 -0.00059 -0.00052 -0.00043 -0.00036 -0.00045 -0.00040 -0.00040 -0.00042 -0.00037 -0.00037 -0.00040 -0.00035 -0.00035 0.00009 0.00017 0.00011 0.00007 0.00014 0.00009 0.00000 0.00007 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="158">-0.00007 -0.00001 -0.00004 0.00002 0.00006 0.00002 0.00001 -0.00007 -0.00003 0.00006 0.00004 -0.00003 0.00001 0.00000 0.00005 0.00000 -0.00006 0.00006 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00011 0.00005 0.00000 0.00000 -0.00003 0.00001 -0.00004 -0.00006 -0.00006 0.00005 0.00010 -0.00002 0.00006 0.00007 0.00002 -0.00006 -0.00006 0.00000 0.00017 -0.00001 -0.00022 0.00011 -0.00005 0.00002 -0.00003 0.00001 0.00005 0.00005 -0.00009 -0.00012 0.00011 0.00001 0.00004 -0.00011 -0.00009 0.00004 0.00009 0.00000 0.00012 0.00000 -0.00003 0.00000 -0.00004 -0.00006 0.00000 0.00004 0.00001 -0.00001 -0.00002 -0.00002 0.00008 -0.00003 -0.00004 0.00003 -0.00004 0.00000 0.00013 0.00029 0.00021 0.00021 0.00012 0.00039 0.00045 0.00008 0.00016 0.00007 -0.00011 -0.00015 -0.00016 0.00064 0.00060 0.00059 0.00025 0.00043 0.00037 -0.00054 -0.00036 -0.00041 -0.00033 -0.00026 0.00052 0.00059 -0.00008 -0.00001 -0.00012 -0.00017 -0.00010 -0.00021 -0.00011 -0.00005 -0.00015 0.00021 0.00022 0.00029 0.00030 0.00017 0.00018 -0.00149 -0.00132 -0.00155 -0.00138 -0.00146 -0.00130 -0.00026 -0.00028 -0.00017 -0.00019 -0.00031 -0.00032 -0.00018 -0.00017 -0.00017 -0.00010 -0.00009 -0.00008 -0.00020 -0.00019 -0.00019 -0.00015 -0.00008 -0.00013 -0.00023 -0.00017 -0.00021 -0.00013 -0.00006 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="158">-0.00013 -0.00001 -0.00010 -0.00007 0.00007 -0.00007 0.00005 -0.00006 -0.00004 -0.00006 0.00014 -0.00005 0.00011 -0.00005 0.00002 0.00002 -0.00007 0.00007 -0.00003 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00011 0.00007 -0.00009 -0.00004 0.00011 -0.00007 -0.00024 0.00004 -0.00020 0.00029 0.00019 0.00002 0.00007 -0.00009 -0.00001 -0.00009 0.00010 0.00000 -0.00004 0.00001 -0.00015 0.00016 0.00002 -0.00007 0.00000 0.00007 0.00003 0.00012 -0.00015 -0.00004 0.00012 -0.00008 0.00012 -0.00014 -0.00008 -0.00002 0.00007 0.00003 0.00005 0.00005 -0.00007 0.00001 -0.00003 -0.00002 0.00004 0.00004 -0.00001 0.00001 -0.00007 -0.00001 0.00019 -0.00002 -0.00009 0.00002 -0.00008 -0.00001 0.00058 0.00041 -0.00053 -0.00057 -0.00064 0.00009 0.00009 0.00049 0.00057 0.00054 -0.00031 -0.00035 -0.00046 0.00030 0.00026 0.00015 0.00057 0.00076 0.00076 -0.00007 0.00012 0.00012 -0.00028 -0.00028 0.00041 0.00041 -0.00008 0.00001 0.00006 -0.00051 -0.00042 -0.00037 -0.00040 -0.00031 -0.00026 0.00048 0.00043 0.00093 0.00087 0.00063 0.00057 -0.00289 -0.00306 -0.00329 -0.00346 -0.00293 -0.00310 -0.00063 -0.00058 -0.00076 -0.00070 -0.00073 -0.00068 -0.00063 -0.00057 -0.00056 -0.00052 -0.00046 -0.00045 -0.00060 -0.00055 -0.00054 -0.00005 0.00008 -0.00001 -0.00017 -0.00003 -0.00012 -0.00013 0.00001 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="158">2.61930 2.83578 2.35293 2.66355 2.82018 2.36743 2.38152 2.80270 2.76866 2.59920 2.91939 2.95340 2.87397 2.09055 2.07997 2.09189 2.90129 2.09686 2.08705 2.89201 2.08079 2.08581 2.89337 2.08643 2.08252 2.08955 2.08387 2.08550 2.09017 2.08619 2.08439 2.03614 2.00940 1.97009 2.12003 2.19261 1.81603 1.98912 1.95019 1.95156 1.85410 1.89777 1.80881 1.91167 1.94416 1.98652 1.91836 1.89412 1.81357 1.97557 1.95852 1.90614 1.94206 1.86866 2.20279 2.18924 1.89116 2.17536 1.92434 2.18313 2.17570 1.92149 2.18599 1.93127 1.80212 1.89019 1.96127 1.94766 1.92498 1.93923 1.89327 1.80577 1.94076 1.95670 1.92287 1.91138 1.93572 1.93734 1.88697 1.88758 1.90352 1.91514 1.93748 1.93059 1.88793 1.88745 1.90405 -0.03852 3.07540 1.51335 -2.66771 -0.62656 -0.05262 3.08819 -1.47746 0.66099 2.70287 -0.47372 -2.59957 1.58804 2.69848 0.57262 -1.52296 0.29365 -1.77205 2.39367 -2.88005 1.33743 -0.78003 3.10310 -0.03928 -0.00381 3.13700 0.43584 2.51087 -1.64372 2.56584 -1.64231 0.48628 -1.55741 0.51762 2.64622 2.85800 -0.28057 0.70334 -2.43523 -1.36453 1.78008 2.58541 -0.58400 -1.64430 1.46947 0.39741 -2.77200 -3.13012 0.00848 -1.01721 2.12139 1.04196 -2.10262 3.05642 -1.14557 0.97346 1.05206 3.13326 -1.03089 -1.12071 0.96049 3.07952 -3.06007 -0.97417 1.14213 1.11237 -3.08492 -0.96862 -1.04895 1.03694 -3.12994</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">0.000065 0.000011 0.009203 0.002152</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.475025e-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="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">11 13 10 12 14 11 12 8 9 12 8 10 11 17 18 19 10 20 21 15 22 23 16 24 25 26 27 28 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.3861 1.5006 1.2452 1.4095 1.4923 1.2528 1.2602 1.4832 1.4651 1.3755 1.5448 1.5629 1.5208 1.1063 1.1007 1.107 1.5353 1.1096 1.1044 1.5304 1.1011 1.1038 1.5311 1.1041 1.102 1.1057 1.1027 1.1036 1.1061 1.104 1.103</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">11 12 8 8 9 8 8 8 10 10 11 6 6 6 7 7 18 6 6 6 10 10 20 2 2 7 1 1 4 3 3 5 1 1 1 15 15 22 3 3 3 16 16 24 13 13 13 26 26 27 14 14 14 29 29 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">13 14 9 12 12 10 11 17 11 17 17 7 18 19 18 19 19 10 20 21 20 21 21 7 9 9 4 7 7 5 6 6 15 22 23 22 23 23 16 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">116.6685 115.1258 112.8831 121.4709 125.6211 104.0547 113.982 111.7353 111.828 106.2158 108.7229 103.6359 109.5268 111.3978 113.8194 109.9196 108.5196 103.9099 113.1941 112.2144 109.2223 111.2625 107.0652 126.2147 125.434 108.3511 124.6372 110.2495 125.0928 124.6609 110.0867 125.2524 110.6467 103.2617 108.3044 112.3733 111.5887 110.2916 111.1071 108.4735 103.467 111.1967 112.1127 110.1735 109.5117 110.9063 111.0021 108.1152 108.1541 109.0643 109.7189 111.0109 110.6198 108.169 108.1477 109.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="70">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">13 13 11 11 11 14 14 12 12 12 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 10 10 10 11 11 11 17 17 17 8 8 11 11 17 17 8 8 10 10 17 17 6 6 20 20 21 21 1 1 1 22 22 22 23 23 23 3 3 3 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">11 11 13 13 13 12 12 14 14 14 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">4 7 15 22 23 5 6 16 24 25 7 18 19 7 18 19 10 20 21 10 20 21 3 5 3 5 6 18 19 6 18 19 6 18 19 2 9 2 9 2 9 1 4 1 4 1 4 2 7 2 7 2 7 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-2.2403 176.1839 86.7392 -152.8154 -35.8627 -3.0201 176.9356 -84.6803 37.8393 154.8324 -27.1241 -148.9245 91.0139 154.5945 32.794 -87.2676 16.7927 -101.5745 137.1035 -165.0105 76.6223 -44.6996 177.8105 -2.2342 -0.2417 179.7136 24.9765 143.8619 -94.1817 147.0411 -94.0734 27.8829 -89.21 29.6754 151.6318 163.7238 -16.1 40.2453 -139.5785 -78.218 101.9582 148.2991 -33.2854 -94.023 84.3925 22.9381 -158.6464 -179.3063 0.5192 -58.2383 121.5872 59.7419 -120.4326 175.1558 -65.6037 55.8076 60.3084 179.5489 -59.0399 -64.1774 55.0631 176.4743 -175.3258 -55.8207 65.44 63.7436 -176.7512 -55.4906 -60.0932 59.4119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.043728"
                                 y3="0.149481"
                                 z3="-0.607331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.7186"
                                 y3="2.174286"
                                 z3="1.235455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.461942"
                                 y3="-0.034923"
                                 z3="0.65397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.74755"
                                 y3="-0.804081"
                                 z3="1.431879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.679699"
                                 y3="-1.781053"
                                 z3="-0.606771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.313708"
                                 y3="-0.751956"
                                 z3="0.989107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.837182"
                                 y3="0.00083"
                                 z3="0.129004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.044272"
                                 y3="-1.244202"
                                 z3="0.361242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.050213"
                                 y3="0.557397"
                                 z3="1.640339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.247505"
                                 y3="1.090651"
                                 z3="1.042881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.286972"
                                 y3="-0.280811"
                                 z3="0.447354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.496146"
                                 y3="-0.918569"
                                 z3="0.225555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.500901"
                                 y3="-0.005797"
                                 z3="-0.523583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.80773"
                                 y3="-0.205461"
                                 z3="0.091646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.881415"
                                 y3="-1.448256"
                                 z3="-0.773907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.849883"
                                 y3="0.328151"
                                 z3="-1.322887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.754007"
                                 y3="0.358778"
                                 z3="-0.933221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.243384"
                                 y3="-1.81046"
                                 z3="-0.574402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.429628"
                                 y3="-1.948801"
                                 z3="1.087366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.926003"
                                 y3="0.389144"
                                 z3="2.738718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.893749"
                                 y3="1.277515"
                                 z3="1.530784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.821526"
                                 y3="0.680977"
                                 z3="-1.328988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.833129"
                                 y3="0.361313"
                                 z3="0.4637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.079737"
                                 y3="-1.274177"
                                 z3="0.155468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.39506"
                                 y3="0.397474"
                                 z3="0.809155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.968356"
                                 y3="-1.564956"
                                 z3="-0.866913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.552407"
                                 y3="-2.098041"
                                 z3="0.051658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.425714"
                                 y3="-1.835317"
                                 z3="-1.694434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.874407"
                                 y3="0.343917"
                                 z3="-1.714721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.453104"
                                 y3="1.34919"
                                 z3="-1.386365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.249984"
                                 y3="-0.298442"
                                 z3="-2.002061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1106999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO5/c1-3-15-9(13)7-5-11(6-8(7)12)10(14)16-4-2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,8,9,7,10,11,12,6,2,4,5,1,3/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:31OO1OO1O1NCCCC3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s2s7s9;s1s4s7;s3s5s6;s1;s3;s13;s14;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2118369 0.2248774 0.2111402</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                            size="190">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="190">1.13236 0.85928 0.95179 0.87881 1.02423 1.23844 1.17606 0.18777 0.45019 0.34794 1.13246 0.85917 0.98048 0.82427 1.20991 1.09586 1.09854 0.35791 0.20818 0.34947 1.13230 0.85939 0.94377 0.88109 0.99617 1.20455 1.25002 0.18569 0.39924 0.44411 1.13245 0.85921 0.97457 0.82681 1.26994 1.03793 1.10613 0.38615 0.33833 0.26577 1.13242 0.85926 0.96902 0.83351 1.26397 1.08573 1.07243 0.42106 0.30424 0.30389 1.15934 0.83092 0.83163 0.73579 0.93398 1.02966 1.07290 0.09053 0.20976 0.26133 1.17421 0.81397 0.72426 0.63950 0.86992 0.87709 0.92861 0.06495 0.04588 0.19138 1.17432 0.81419 0.72847 0.67908 0.78694 0.90037 0.94563 0.09409 0.11412 0.22627 1.17427 0.81415 0.73165 0.68066 0.92534 0.81662 0.91973 0.12828 0.11199 0.18648 1.17463 0.81380 0.79889 0.33239 0.85460 0.86104 0.75734 0.07787 0.07858 0.11831 1.17452 0.81389 0.80455 0.20954 0.90499 0.76725 0.81485 0.03816 0.13924 0.08531 1.17443 0.81430 0.79869 0.13625 0.85101 0.82693 0.82641 0.04478 0.10813 0.10840 1.17442 0.81420 0.75334 0.59263 0.66609 0.93510 0.98690 0.05071 0.10135 0.18512 1.17444 0.81419 0.75408 0.58956 0.69484 0.97928 0.90645 0.07096 0.17322 0.09256 1.17419 0.81439 0.72749 0.67089 0.92938 0.86848 0.93964 0.22037 0.11765 0.22338 1.17419 0.81439 0.72779 0.66982 0.93455 0.92836 0.87384 0.23030 0.20869 0.12426 0.49648 0.19747 0.50418 0.22312 0.50728 0.22805 0.50117 0.23301 0.49550 0.21304 0.51446 0.26141 0.51131 0.25774 0.51155 0.25891 0.51496 0.26619 0.51010 0.26387 0.50858 0.23243 0.51047 0.26043 0.51042 0.26690 0.51091 0.26359 0.50749 0.22788</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.3858 0.2122 -1.5279</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5901</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-72.4652 -104.3200 -96.8477</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.0053 -7.8662 -1.8995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.7458 -13.1090 -5.6367 -8.0053 -7.8662 -1.8995</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">23.2677 52.3876 -65.2568 16.1558 32.5501 -46.1446 -0.8747 25.1159 -27.7377 9.3195</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4568.3835 -739.1405 -585.6960 34.5693 -77.0878 9.7414 -100.5570 -22.2878 -56.8156 -1059.4639 -1044.9477 -229.3180 -17.6341 -30.9191 17.2010</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="3.32894"
                                 y3="0.13285"
                                 z3="-0.401079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.145306"
                                 y3="2.09119"
                                 z3="1.245589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.566533"
                                 y3="0.080922"
                                 z3="0.643158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.600043"
                                 y3="-1.333544"
                                 z3="1.267288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.853441"
                                 y3="-1.898572"
                                 z3="-0.437809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.333911"
                                 y3="-0.347464"
                                 z3="0.437483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.973826"
                                 y3="-0.043389"
                                 z3="-0.060854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.121187"
                                 y3="-1.123673"
                                 z3="0.081738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.024959"
                                 y3="0.907846"
                                 z3="1.126946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.465171"
                                 y3="1.133009"
                                 z3="0.833579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.360486"
                                 y3="-0.510317"
                                 z3="0.353787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.595697"
                                 y3="-0.819771"
                                 z3="0.160449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.758905"
                                 y3="-0.156191"
                                 z3="-0.04956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.980133"
                                 y3="-0.287901"
                                 z3="0.338584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.254484"
                                 y3="-1.402441"
                                 z3="-0.786666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.388591"
                                 y3="0.197417"
                                 z3="-1.054955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.026309"
                                 y3="0.353107"
                                 z3="-1.092326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.306659"
                                 y3="-1.6932"
                                 z3="-0.841675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.152969"
                                 y3="-1.834928"
                                 z3="0.884443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.176853"
                                 y3="0.852364"
                                 z3="2.224675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.637553"
                                 y3="1.749102"
                                 z3="0.757095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.286619"
                                 y3="0.756419"
                                 z3="-0.367547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.829099"
                                 y3="-0.277136"
                                 z3="1.045298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.082251"
                                 y3="-1.383823"
                                 z3="0.425466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.553294"
                                 y3="0.211636"
                                 z3="1.136346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.331563"
                                 y3="-1.547982"
                                 z3="-0.58322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.71629"
                                 y3="-2.302059"
                                 z3="-0.444492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.121833"
                                 y3="-1.295968"
                                 z3="-1.877064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.461322"
                                 y3="-0.012725"
                                 z3="-1.223754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.230641"
                                 y3="1.285212"
                                 z3="-1.157309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.809216"
                                 y3="-0.32619"
                                 z3="-1.833917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1106999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO5/c1-3-15-9(13)7-5-11(6-8(7)12)10(14)16-4-2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,8,9,7,10,11,12,6,2,4,5,1,3/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:31OO1OO1O1NCCCC3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s2s7s9;s1s4s7;s3s5s6;s1;s3;s13;s14;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 3.363758 0.000000 6.974286 5.158055 0.000000 2.337745 3.720958 6.357429 0.000000 6.507677 5.894235 2.365456 5.741698 0.000000 4.761939 3.570236 2.282634 4.139676 2.341163 0.000000 2.386079 2.508511 4.596297 2.464354 4.269868 2.380430 0.000000 3.703422 3.646080 3.692784 2.975679 2.887146 1.483157 1.544797 0.000000 4.678880 2.474759 2.716147 4.264289 3.696997 1.465132 2.512142 2.456895 0.000000 3.275038 1.245169 4.171065 3.290845 4.671199 2.363342 1.562898 2.449835 1.535334 0.000000 1.386142 3.006628 5.963460 1.252826 5.453340 3.698931 1.520781 2.570781 3.751026 2.554005 0.000000 6.026950 4.862749 1.409531 5.337112 1.260220 1.375474 3.659678 2.494345 2.527053 3.692610 4.969597 0.000000 1.500637 4.448172 8.357571 2.789433 7.818852 6.115243 3.786776 4.976801 5.997452 4.569258 2.457745 7.387464 0.000000 8.352534 6.633531 1.492334 7.708108 2.778464 3.648050 5.972350 4.936988 4.206510 5.649367 7.344004 2.449521 9.747660 0.000000 2.492693 5.763754 9.058427 3.357012 8.130578 6.783691 4.549490 5.452492 6.959220 5.656078 3.236008 7.928549 1.530380 10.356437 0.000000 8.742257 7.181273 2.493402 8.459014 3.346793 4.354847 6.444111 5.548234 4.930181 6.221609 7.907821 3.211251 10.203310 1.531118 10.765991 0.000000 2.414216 2.915637 4.917336 3.299879 4.533312 2.898578 1.106299 2.208179 3.072557 2.152263 2.148667 4.007995 3.908838 6.207717 4.588337 6.416898 0.000000 4.092207 4.559219 3.997376 3.609154 2.586771 2.121908 2.229619 1.100660 3.340189 3.374856 3.153094 2.647041 5.352549 5.020880 5.569011 5.426412 2.454995 0.000000 3.951140 4.065656 4.190870 2.527078 3.284952 2.150148 2.185636 1.106969 2.994851 2.984746 2.628558 3.018258 4.990507 5.388877 5.385639 6.212937 3.075359 1.791878 0.000000 5.264452 2.808152 2.967640 4.467631 4.179404 2.158311 3.263654 3.100215 1.109575 2.170289 4.227279 3.011675 6.436035 4.395735 7.450800 5.378072 4.013188 4.079170 3.284233 0.000000 5.349738 2.846042 2.552797 5.265000 4.026376 2.142414 3.271294 3.317878 1.104434 2.192457 4.609984 2.805911 6.722761 3.936671 7.734055 4.445395 3.530627 4.022038 4.008424 1.780498 0.000000 2.054865 4.640506 8.936225 3.776019 8.562388 6.760033 4.397038 5.742906 6.487870 4.983060 3.269128 8.055686 1.101115 10.343860 2.199402 10.711915 4.340300 6.124556 5.885313 6.964574 7.084801 0.000000 2.123812 4.383996 8.412881 2.476685 7.990625 6.193309 4.017629 5.113746 5.973345 4.590992 2.574221 7.497000 1.103753 9.834663 2.191656 10.442100 4.407704 5.651718 4.931407 6.223999 6.782794 1.809335 0.000000 8.586711 7.178495 2.119026 7.728443 2.444955 3.888990 6.221683 4.979758 4.712265 6.105317 7.494164 2.563462 9.928801 1.104093 10.407580 2.187650 6.529559 4.950519 5.274627 4.846630 4.668099 10.617108 9.992188 0.000000 9.014653 6.958154 2.051229 8.299496 3.770961 4.313259 6.640905 5.692367 4.581552 6.096107 7.985082 3.280786 10.386680 1.102032 11.095553 2.197528 6.948250 5.921836 6.067398 4.555022 4.223821 10.957290 10.394291 1.809067 0.000000 3.445885 6.594345 10.105921 4.170684 9.192843 7.825763 5.589456 6.500784 7.941926 6.603756 4.210010 8.987732 2.166825 11.418932 1.105745 11.858793 5.658538 6.644839 6.356996 8.367930 8.727773 2.539426 2.554314 11.459475 12.136845 0.000000 2.802750 5.908379 8.687159 2.889068 7.580480 6.418976 4.388030 5.006665 6.762755 5.612947 3.065519 7.485205 2.182324 9.934318 1.102746 10.427304 4.591901 5.075282 4.775791 7.197498 7.630665 3.112151 2.516448 9.879848 10.690280 1.788012 0.000000 2.726631 6.085768 9.150686 4.030854 8.126475 6.923396 4.698249 5.599629 7.187763 5.910332 3.635792 7.996155 2.184166 10.391103 1.103585 10.647773 4.484259 5.540609 5.710167 7.817483 7.867691 2.553055 3.108683 10.461009 11.194278 1.789131 1.796927 0.000000 9.825844 8.269517 3.445858 9.489899 4.146195 5.400195 7.525603 6.567787 5.993937 7.315848 8.975552 4.184542 11.282411 2.170379 11.806035 1.106077 7.497715 6.391389 7.177309 6.369117 5.504230 11.804186 11.519207 2.549838 2.538686 12.900590 11.436228 11.672318 0.000000 8.669847 6.861211 2.731529 8.605588 4.037974 4.515916 6.439161 5.783121 4.800832 6.035650 7.945599 3.620824 10.153609 2.185208 10.830453 1.103957 6.326332 5.763346 6.548838 5.297014 4.097611 10.560119 10.415891 3.106597 2.552944 11.918101 10.598021 10.693655 1.789869 0.000000 8.276070 7.126249 2.801054 8.095020 2.871682 4.151802 6.055353 5.126728 4.960863 6.088017 7.498305 3.020064 9.734566 2.179550 10.175123 1.103005 5.921551 4.808980 5.855686 5.572721 4.591256 10.259054 10.059295 2.509572 3.108918 11.277145 9.826995 9.978381 1.788858 1.797780 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3653432 0.2041769 0.1896734</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= 185 185 185 185 185 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8001 NPrTT= 40851 LenC2= 6895 LenP2D= 22414.</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= 190 RedAO= T EigKep= 2.61D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 183 183 183 183 183 MxSgAt= 31 MxSgA2= 31.</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">-819.532721387602</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.368733427533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.163987960069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.800813799918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.432080372384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.849158587868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.048344787950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.910214977597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061056389730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.921762365517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011547387919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922714128036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000951762519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922791121880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076993844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922802978911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011857030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922939476448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136497538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922939321117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922939818624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000497507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922939854108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922939885546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031437</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922939886721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922939886814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922939886809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.922939886815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-819.922939887</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">8.170026271616e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.194601522373e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.419972232145e+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=168242617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129192 IEndB=      129192 NGot=   402653184 MDV=   237894408</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894408 LenY=   237857867</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.51767701e-01 8.34843770e-02 -6.01136017e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004814058 0.010259271 -0.016290500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031248140 0.072095616 0.013951221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002217173 0.011383540 0.012218062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019650059 -0.029682621 0.060726101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006660187 -0.047371347 -0.046982139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004896478 0.016389034 -0.024395445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005620347 -0.007162193 -0.012564151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000279077 -0.017279935 0.009013756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012748819 -0.004984611 0.017640736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029858427 -0.062673466 -0.009626597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022624504 0.025599544 -0.049291298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022082551 0.027944925 0.049756753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004511286 0.009382909 -0.004279880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004056344 0.003150500 0.008208481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003655755 -0.011252738 0.002110077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000857528 -0.000537587 -0.012506077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002475832 -0.002595571 0.011574137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003422112 0.004153247 0.006604072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000865258 0.005763329 -0.005756271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002806512 0.004528556 -0.004722245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005977166 -0.006629392 -0.001647509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006436633 -0.002899157 0.003685210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002735359 -0.000757460 -0.000522186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002253028 0.000542316 -0.001305189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005467407 -0.003308067 -0.005247264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005508401 0.001181425 -0.000512579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302068 0.000579755 0.002126858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001559585 0.001130379 -0.005001735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005999400 -0.000014561 -0.000473043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000518756 0.005071717 0.002648397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000172337 -0.002007357 0.000860248</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072095616</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018545514</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946052691196</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946085366760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032675564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946085005420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000361340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946085538829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000533409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946085601157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946085615495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946085616805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946085616884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946085616911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-819.946085617</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.162334948548e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.148676564537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.397536465065e+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=168242617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129192 IEndB=      129192 NGot=   402653184 MDV=   237894408</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894408 LenY=   237857867</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.162334948548D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2334.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T21:27:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.246881 -0.116255 -0.296325 -0.197283 -0.245524 -0.155841 -0.329768 -0.463478 -0.489167 0.132549 0.247699 0.310656 -0.259849 -0.249586 -0.685869 -0.686183 0.306053 0.272699 0.264673 0.265822 0.291467 0.224127 0.230944 0.229538 0.218852 0.226031 0.258990 0.229103 0.222677 0.225501 0.264632</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="190">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.13243 0.85924 0.95437 0.89661 0.98915 1.21843 1.20225 0.16671 0.42254 0.41034 1.13256 0.85909 0.98423 0.84880 1.24310 1.07552 1.04485 0.35482 0.26644 0.33685 1.13238 0.85934 0.94605 0.90419 0.97750 1.18868 1.25386 0.18769 0.40214 0.45810 1.13254 0.85914 0.97766 0.85194 1.29795 1.03485 1.04162 0.43689 0.30823 0.29263 1.13251 0.85920 0.97122 0.85874 1.27300 1.04345 1.06747 0.43820 0.27960 0.37253 1.15911 0.83119 0.81692 0.66865 0.95092 1.00116 1.15184 0.09362 0.14945 0.34675 1.17424 0.81396 0.72414 0.64925 0.86961 0.86951 0.92619 0.04615 0.06469 0.18651 1.17430 0.81422 0.73128 0.65840 0.77219 0.89251 0.97519 0.06149 0.09401 0.24380 1.17426 0.81421 0.73468 0.64608 0.89451 0.83677 0.93213 0.09190 0.10219 0.19440 1.17473 0.81378 0.79843 0.37201 0.88766 0.81573 0.72085 0.06986 0.09217 0.13276 1.17462 0.81393 0.80385 0.24188 0.87321 0.78114 0.78587 0.03524 0.11910 0.11170 1.17449 0.81440 0.79756 0.13265 0.84016 0.83431 0.80593 0.05784 0.08623 0.13797 1.17445 0.81419 0.75218 0.60823 0.67040 0.93948 0.96215 0.05799 0.13078 0.15168 1.17445 0.81420 0.75119 0.59968 0.67732 0.96983 0.92364 0.05884 0.16367 0.11648 1.17422 0.81441 0.72779 0.67521 0.92003 0.88461 0.91526 0.20555 0.15206 0.19359 1.17423 0.81440 0.72807 0.67264 0.92084 0.92431 0.87232 0.21305 0.21198 0.13273 0.50291 0.18893 0.50980 0.22022 0.50868 0.22021 0.50414 0.22943 0.50317 0.21971 0.51543 0.25357 0.51030 0.25142 0.51011 0.25295 0.51623 0.26388 0.50658 0.27230 0.50838 0.24143 0.50849 0.26316 0.50707 0.27598 0.50890 0.26867 0.50798 0.24181</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.252047 -0.146271 -0.309917 -0.233438 -0.295908 -0.169604 -0.324239 -0.417396 -0.421126 0.122018 0.259469 0.318457 -0.261525 -0.249306 -0.662738 -0.664576 0.308161 0.269974 0.271110 0.266424 0.277125 0.231004 0.238274 0.236937 0.219891 0.221118 0.250194 0.228346 0.216950 0.222427 0.250211</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.85837207e-02 3.66874239e-01 -5.36566081e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0981 0.9325 -1.3638</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6550</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-70.6285 -106.2120 -96.1676</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.9623 -7.5533 -1.4738</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.3742 -15.2093 -5.1649 -8.9623 -7.5533 -1.4738</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">40.1887 68.7177 -55.9696 10.0951 29.1936 -25.0100 -2.6597 23.0380 -26.8690 10.7371</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5004.2013 -774.0917 -425.3431 36.6543 -64.1591 22.8983 -100.0797 -36.7283 -67.2960 -1225.8933 -1132.9377 -210.8119 -23.2355 -47.0431 30.6652</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">-819.9460856</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.08E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.886E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.1477486,-11.3077427,-3.8400059,-6.6632528,-5.6156802,-1.0957109</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H15N1O5)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0385837 0.3668742 -0.5365661</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="3.3289397"
                        y3="0.13285009"
                        z3="-0.40107937">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000038733 -0.000007106 0.000021234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000038973 -0.000047551 -0.000021837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016299 -0.000000714 0.000002647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000009338 0.000016006 0.000018697</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000839 -0.000019050 -0.000011261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000014665 0.000003376 -0.000026675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000006926 0.000039520 -0.000015381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000047860 0.000001972 0.000026696</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000977 -0.000005358 -0.000046254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028906 0.000011740 0.000046663</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000062752 0.000000728 -0.000039257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000034898 0.000048604 0.000027195</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004927 -0.000023616 0.000000896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000873 -0.000003535 -0.000018630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007494 -0.000000486 0.000009549</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000028194 0.000001325 0.000020189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007338 0.000003005 0.000004295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001787 -0.000009143 -0.000014423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002983 0.000001233 0.000001950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000014495 -0.000001578 0.000022497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007295 -0.000011694 0.000008682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008689 -0.000003873 0.000001552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007049 0.000000762 0.000007353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000011983 0.000002469 0.000000867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000844 0.000001559 -0.000004166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002652 -0.000003831 -0.000004948</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001774 0.000000271 -0.000001117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001149 -0.000002520 -0.000007134</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005762 0.000001587 -0.000013024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000004086 0.000008149 0.000001974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001666 -0.000002250 0.000001171</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14530578"
                        y3="2.0911901"
                        z3="1.24558925"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.56653302"
                        y3="0.08092153"
                        z3="0.64315788"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.60004264"
                        y3="-1.33354351"
                        z3="1.26728772"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.85344145"
                        y3="-1.8985715"
                        z3="-0.43780895"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.33391084"
                        y3="-0.3474637"
                        z3="0.43748283"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.9738257"
                        y3="-0.04338861"
                        z3="-0.06085405"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12118662"
                        y3="-1.12367291"
                        z3="0.08173792"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02495931"
                        y3="0.907846"
                        z3="1.12694613"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.46517083"
                        y3="1.13300921"
                        z3="0.83357873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.36048577"
                        y3="-0.51031686"
                        z3="0.35378713"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.59569746"
                        y3="-0.81977126"
                        z3="0.16044886"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.75890476"
                        y3="-0.15619066"
                        z3="-0.04956032"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.98013332"
                        y3="-0.28790143"
                        z3="0.33858402"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.25448422"
                        y3="-1.40244078"
                        z3="-0.78666582"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.38859086"
                        y3="0.19741731"
                        z3="-1.05495518"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.02630945"
                        y3="0.35310693"
                        z3="-1.09232619"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.30665914"
                        y3="-1.69319972"
                        z3="-0.84167463"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.15296936"
                        y3="-1.83492759"
                        z3="0.88444297"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.17685331"
                        y3="0.85236427"
                        z3="2.22467453"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.63755334"
                        y3="1.74910232"
                        z3="0.75709512"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.28661919"
                        y3="0.75641855"
                        z3="-0.36754678"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.82909903"
                        y3="-0.27713647"
                        z3="1.04529841"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.08225136"
                        y3="-1.38382332"
                        z3="0.42546613"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.55329447"
                        y3="0.21163596"
                        z3="1.13634603"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.33156332"
                        y3="-1.54798211"
                        z3="-0.58321979"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.71629014"
                        y3="-2.3020592"
                        z3="-0.4444916"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.12183312"
                        y3="-1.29596833"
                        z3="-1.87706385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.46132207"
                        y3="-0.01272516"
                        z3="-1.22375428"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.23064099"
                        y3="1.28521153"
                        z3="-1.15730875"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.80921645"
                        y3="-0.32618967"
                        z3="-1.8339171"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1106999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H15NO5/c1-3-15-9(13)7-5-11(6-8(7)12)10(14)16-4-2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,8,9,7,10,11,12,6,2,4,5,1,3/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:31OO1OO1O1NCCCC3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s2s7s9;s1s4s7;s3s5s6;s1;s3;s13;s14;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2078</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276314</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H15NO5)]</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="3.32894"
                        y3="0.13285"
                        z3="-0.40108"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.14531"
                        y3="2.09119"
                        z3="1.24559"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.56653"
                        y3="0.08092"
                        z3="0.64316"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.60004"
                        y3="-1.33354"
                        z3="1.26729"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-2.85344"
                        y3="-1.89857"
                        z3="-0.43781"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.33391"
                        y3="-0.34746"
                        z3="0.43748"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.97383"
                        y3="-0.04339"
                        z3="-0.06085"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.12119"
                        y3="-1.12367"
                        z3="0.08174"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02496"
                        y3="0.90785"
                        z3="1.12695"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.46517"
                        y3="1.13301"
                        z3="0.83358"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.36049"
                        y3="-0.51032"
                        z3="0.35379"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5957"
                        y3="-0.81977"
                        z3="0.16045"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.75891"
                        y3="-0.15619"
                        z3="-0.04956"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.98013"
                        y3="-0.2879"
                        z3="0.33858"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.25448"
                        y3="-1.40244"
                        z3="-0.78667"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.38859"
                        y3="0.19742"
                        z3="-1.05496"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.02631"
                        y3="0.35311"
                        z3="-1.09233"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.30666"
                        y3="-1.6932"
                        z3="-0.84168"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.15297"
                        y3="-1.83493"
                        z3="0.88444"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.17685"
                        y3="0.85236"
                        z3="2.22467"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.63755"
                        y3="1.7491"
                        z3="0.7571"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.28662"
                        y3="0.75642"
                        z3="-0.36755"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.8291"
                        y3="-0.27714"
                        z3="1.0453"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.08225"
                        y3="-1.38382"
                        z3="0.42547"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.55329"
                        y3="0.21164"
                        z3="1.13635"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.33156"
                        y3="-1.54798"
                        z3="-0.58322"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.71629"
                        y3="-2.30206"
                        z3="-0.44449"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.12183"
                        y3="-1.29597"
                        z3="-1.87706"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-6.46132"
                        y3="-0.01273"
                        z3="-1.22375"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.23064"
                        y3="1.28521"
                        z3="-1.15731"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.80922"
                        y3="-0.32619"
                        z3="-1.83392"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
               </bondArray>
               <formula concise="C10H15NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.1106999999999</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/C10H15NO5/c1-3-15-9(13)7-5-11(6-8(7)12)10(14)16-4-2/h7H,3-6H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,8,9,7,10,11,12,6,2,4,5,1,3/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:31OO1OO1O1NCCCC3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s2s7s9;s1s4s7;s3s5s6;s1;s3;s13;s14;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29691.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=000276314-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000276314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000119 0.000038 0.071221 0.017830</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">-5.227448e-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">1114.9604976813</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">444</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="3.32894"
                                 y3="0.13285"
                                 z3="-0.401079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.145306"
                                 y3="2.09119"
                                 z3="1.245589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.566533"
                                 y3="0.080922"
                                 z3="0.643158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.600043"
                                 y3="-1.333544"
                                 z3="1.267288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-2.853441"
                                 y3="-1.898572"
                                 z3="-0.437809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.333911"
                                 y3="-0.347464"
                                 z3="0.437483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.973826"
                                 y3="-0.043389"
                                 z3="-0.060854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.121187"
                                 y3="-1.123673"
                                 z3="0.081738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.024959"
                                 y3="0.907846"
                                 z3="1.126946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.465171"
                                 y3="1.133009"
                                 z3="0.833579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.360486"
                                 y3="-0.510317"
                                 z3="0.353787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.595697"
                                 y3="-0.819771"
                                 z3="0.160449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.758905"
                                 y3="-0.156191"
                                 z3="-0.04956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.980133"
                                 y3="-0.287901"
                                 z3="0.338584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.254484"
                                 y3="-1.402441"
                                 z3="-0.786666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.388591"
                                 y3="0.197417"
                                 z3="-1.054955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.026309"
                                 y3="0.353107"
                                 z3="-1.092326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.306659"
                                 y3="-1.6932"
                                 z3="-0.841675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.152969"
                                 y3="-1.834928"
                                 z3="0.884443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.176853"
                                 y3="0.852364"
                                 z3="2.224675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.637553"
                                 y3="1.749102"
                                 z3="0.757095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.286619"
                                 y3="0.756419"
                                 z3="-0.367547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.829099"
                                 y3="-0.277136"
                                 z3="1.045298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.082251"
                                 y3="-1.383823"
                                 z3="0.425466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.553294"
                                 y3="0.211636"
                                 z3="1.136346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.331563"
                                 y3="-1.547982"
                                 z3="-0.58322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.71629"
                                 y3="-2.302059"
                                 z3="-0.444492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.121833"
                                 y3="-1.295968"
                                 z3="-1.877064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.461322"
                                 y3="-0.012725"
                                 z3="-1.223754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.230641"
                                 y3="1.285212"
                                 z3="-1.157309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.809216"
                                 y3="-0.32619"
                                 z3="-1.833917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1106999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO5/c1-3-15-9(13)7-5-11(6-8(7)12)10(14)16-4-2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,8,9,7,10,11,12,6,2,4,5,1,3/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:31OO1OO1O1NCCCC3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s2s7s9;s1s4s7;s3s5s6;s1;s3;s13;s14;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 3.363758 0.000000 6.974287 5.158055 0.000000 2.337745 3.720959 6.357430 0.000000 6.507677 5.894235 2.365457 5.741698 0.000000 4.761939 3.570236 2.282634 4.139677 2.341163 0.000000 2.386079 2.508511 4.596297 2.464354 4.269868 2.380431 0.000000 3.703423 3.646080 3.692784 2.975679 2.887146 1.483157 1.544798 0.000000 4.678880 2.474758 2.716147 4.264289 3.696997 1.465133 2.512142 2.456895 0.000000 3.275038 1.245169 4.171065 3.290846 4.671199 2.363343 1.562899 2.449836 1.535334 0.000000 1.386142 3.006628 5.963460 1.252827 5.453339 3.698932 1.520781 2.570781 3.751026 2.554005 0.000000 6.026950 4.862749 1.409531 5.337112 1.260221 1.375473 3.659677 2.494344 2.527053 3.692610 4.969597 0.000000 1.500637 4.448172 8.357571 2.789433 7.818852 6.115243 3.786776 4.976802 5.997451 4.569258 2.457744 7.387463 0.000000 8.352534 6.633531 1.492334 7.708108 2.778465 3.648049 5.972350 4.936987 4.206510 5.649366 7.344003 2.449521 9.747659 0.000000 2.492692 5.763754 9.058427 3.357012 8.130578 6.783691 4.549490 5.452493 6.959220 5.656078 3.236007 7.928548 1.530380 10.356436 0.000000 8.742258 7.181273 2.493402 8.459015 3.346793 4.354847 6.444112 5.548233 4.930181 6.221609 7.907821 3.211251 10.203310 1.531118 10.765991 0.000000 2.414217 2.915637 4.917335 3.299880 4.533311 2.898578 1.106299 2.208179 3.072557 2.152262 2.148668 4.007994 3.908838 6.207716 4.588337 6.416898 0.000000 4.092208 4.559219 3.997376 3.609154 2.586771 2.121909 2.229619 1.100660 3.340189 3.374856 3.153094 2.647041 5.352549 5.020880 5.569011 5.426413 2.454995 0.000000 3.951140 4.065656 4.190870 2.527079 3.284951 2.150148 2.185636 1.106969 2.994851 2.984746 2.628559 3.018257 4.990508 5.388877 5.385639 6.212936 3.075359 1.791878 0.000000 5.264452 2.808153 2.967640 4.467631 4.179404 2.158312 3.263654 3.100215 1.109576 2.170289 4.227279 3.011674 6.436035 4.395735 7.450800 5.378073 4.013188 4.079171 3.284233 0.000000 5.349737 2.846042 2.552797 5.265000 4.026376 2.142414 3.271294 3.317877 1.104433 2.192457 4.609983 2.805911 6.722760 3.936670 7.734054 4.445395 3.530626 4.022038 4.008423 1.780498 0.000000 2.054865 4.640506 8.936225 3.776019 8.562388 6.760033 4.397037 5.742906 6.487870 4.983060 3.269128 8.055685 1.101115 10.343859 2.199402 10.711915 4.340300 6.124556 5.885314 6.964574 7.084800 0.000000 2.123811 4.383995 8.412881 2.476685 7.990625 6.193309 4.017629 5.113747 5.973344 4.590991 2.574220 7.497000 1.103752 9.834663 2.191656 10.442100 4.407704 5.651718 4.931408 6.223999 6.782794 1.809335 0.000000 8.586711 7.178494 2.119025 7.728443 2.444955 3.888989 6.221683 4.979757 4.712265 6.105317 7.494163 2.563462 9.928801 1.104093 10.407579 2.187650 6.529558 4.950519 5.274626 4.846630 4.668098 10.617107 9.992187 0.000000 9.014653 6.958153 2.051229 8.299496 3.770961 4.313258 6.640905 5.692366 4.581552 6.096107 7.985082 3.280786 10.386680 1.102032 11.095552 2.197528 6.948249 5.921836 6.067398 4.555022 4.223821 10.957290 10.394290 1.809066 0.000000 3.445884 6.594344 10.105921 4.170684 9.192843 7.825763 5.589455 6.500784 7.941925 6.603756 4.210010 8.987731 2.166824 11.418931 1.105745 11.858793 5.658538 6.644838 6.356996 8.367930 8.727773 2.539426 2.554314 11.459474 12.136844 0.000000 2.802750 5.908379 8.687159 2.889068 7.580480 6.418976 4.388030 5.006665 6.762754 5.612947 3.065518 7.485204 2.182324 9.934317 1.102746 10.427304 4.591901 5.075281 4.775791 7.197498 7.630664 3.112151 2.516449 9.879848 10.690279 1.788011 0.000000 2.726631 6.085768 9.150686 4.030854 8.126474 6.923396 4.698248 5.599629 7.187762 5.910331 3.635792 7.996155 2.184166 10.391103 1.103585 10.647773 4.484259 5.540609 5.710167 7.817483 7.867690 2.553055 3.108683 10.461008 11.194277 1.789131 1.796927 0.000000 9.825844 8.269516 3.445857 9.489899 4.146195 5.400195 7.525603 6.567787 5.993937 7.315848 8.975552 4.184543 11.282411 2.170378 11.806035 1.106076 7.497715 6.391389 7.177309 6.369117 5.504230 11.804185 11.519206 2.549838 2.538686 12.900589 11.436228 11.672318 0.000000 8.669847 6.861211 2.731529 8.605589 4.037975 4.515916 6.439162 5.783121 4.800832 6.035650 7.945599 3.620824 10.153609 2.185208 10.830452 1.103958 6.326331 5.763346 6.548838 5.297015 4.097611 10.560119 10.415891 3.106597 2.552944 11.918101 10.598021 10.693655 1.789869 0.000000 8.276069 7.126248 2.801054 8.095020 2.871682 4.151801 6.055353 5.126727 4.960862 6.088017 7.498305 3.020064 9.734566 2.179550 10.175122 1.103006 5.921550 4.808979 5.855685 5.572721 4.591255 10.259053 10.059294 2.509571 3.108918 11.277144 9.826995 9.978380 1.788858 1.797780 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H15NO5</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="-3.385249"
                                 y3="0.140179"
                                 z3="0.756676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.160222"
                                 y3="2.570195"
                                 z3="0.07907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.499551"
                                 y3="0.396029"
                                 z3="-0.327181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.706697"
                                 y3="-0.476958"
                                 z3="-1.393617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.740339"
                                 y3="-1.840342"
                                 z3="-0.194415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.257563"
                                 y3="-0.031009"
                                 z3="-0.287862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.037941"
                                 y3="0.077556"
                                 z3="0.332885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.026678"
                                 y3="-0.858432"
                                 z3="-0.281049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.978125"
                                 y3="1.405296"
                                 z3="-0.362417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.503512"
                                 y3="1.513654"
                                 z3="0.02522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.439272"
                                 y3="-0.134479"
                                 z3="-0.218557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.507919"
                                 y3="-0.603684"
                                 z3="-0.263798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.82468"
                                 y3="0.062197"
                                 z3="0.339702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.904623"
                                 y3="-0.098507"
                                 z3="-0.236243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.348918"
                                 y3="-1.369202"
                                 z3="0.475099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.334844"
                                 y3="-0.271696"
                                 z3="1.222948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.073176"
                                 y3="-0.009393"
                                 z3="1.435199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.202624"
                                 y3="-1.774817"
                                 z3="0.302674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.271616"
                                 y3="-1.14707"
                                 z3="-1.307251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.121488"
                                 y3="1.826194"
                                 z3="-1.379005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.615473"
                                 y3="1.990844"
                                 z3="0.323653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.325613"
                                 y3="0.759028"
                                 z3="1.029591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.905063"
                                 y3="0.427612"
                                 z3="-0.698701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.976659"
                                 y3="-1.051288"
                                 z3="-0.789452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.485934"
                                 y3="0.684167"
                                 z3="-0.750026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-6.430795"
                                 y3="-1.38936"
                                 z3="0.247487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.837313"
                                 y3="-2.044097"
                                 z3="-0.231178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.20652"
                                 y3="-1.747083"
                                 z3="1.502147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.402583"
                                 y3="-0.557172"
                                 z3="1.265849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.206877"
                                 y3="0.668276"
                                 z3="1.78757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.746553"
                                 y3="-1.067817"
                                 z3="1.709493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                        </bondArray>
                        <formula concise="C10H15NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.1106999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H15NO5/c1-3-15-9(13)7-5-11(6-8(7)12)10(14)16-4-2/h7H,3-6H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,13,14,8,9,7,10,11,12,6,2,4,5,1,3/CRV:8.3,9.3,10.3,12.1,13.1,14.1/rA:31OO1OO1O1NCCCC3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s6;s2s7s9;s1s4s7;s3s5s6;s1;s3;s13;s14;s7;s8;s8;s9;s9;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3653431 0.2041769 0.1896734</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= 8001 NPrTT= 40851 LenC2= 6895 LenP2D= 22414.</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= 190 RedAO= T EigKep= 2.61D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 183 183 183 184 184 MxSgAt= 31 MxSgA2= 31.</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">-819.542291068816</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.246138630780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.296152438036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.799743991920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.553605361140</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.890455849353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090711857434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.921401178214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030945328860</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.944066679704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022665501490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.945873323524</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001806643821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.945976239657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102916133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946006471122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030231465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946010048712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003577590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946077070809</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067022097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946076882876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000187932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946077248215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000365339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946077284673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946077305423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946077307035</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946077307168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946077307139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-819.946077307156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-819.946077307</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">8.162335813320e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.148676706001e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.397536549680e+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=168242933.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129508 IEndB=      129508 NGot=   402653184 MDV=   237894092</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894092 LenY=   237857551</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=  18145 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652680 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=168122646.</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= 18145 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 8.20D-15 1.04D-09 XBig12= 1.66D+02 5.11D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.20D-15 1.04D-09 XBig12= 8.54D+01 3.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.20D-15 1.04D-09 XBig12= 2.13D-01 4.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.20D-15 1.04D-09 XBig12= 8.88D-05 6.84D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 8.20D-15 1.04D-09 XBig12= 8.19D-09 8.98D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.20D-15 1.04D-09 XBig12= 6.39D-13 1.23D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 8.20D-15 1.04D-09 XBig12= 2.30D-16 1.26D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 440 with 96 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 131.89 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">180.977 -0.609 118.657 -1.842 0.911 96.036</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">234.933 -13.057 225.215 -4.534 8.868 177.839</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">PT1439.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-25T21:33:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.81787 -18.80027 -18.78942 -18.77392 -18.74522 -14.04741 -10.04458 -10.04441 -10.02387 -9.96406 -9.96103 -9.95589 -9.95400 -9.94904 -9.90076 -9.89314 -1.02038 -1.00637 -0.98863 -0.94351 -0.92503 -0.88811 -0.75527 -0.71168 -0.69697 -0.69245 -0.63602 -0.59519 -0.57087 -0.53904 -0.51620 -0.49986 -0.48766 -0.48135 -0.44069 -0.43677 -0.43114 -0.42104 -0.41161 -0.40771 -0.39977 -0.39271 -0.39059 -0.38441 -0.37392 -0.36987 -0.35989 -0.35249 -0.34499 -0.33980 -0.33191 -0.32934 -0.32617 -0.30369 -0.29545 -0.26816 -0.24926 -0.24442 -0.23460 -0.22703 -0.21674</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="129">-0.09474 -0.06153 -0.00905 0.04014 0.04757 0.07030 0.07614 0.08736 0.09731 0.09821 0.10384 0.11259 0.11354 0.12179 0.12975 0.13843 0.14848 0.15509 0.15869 0.15976 0.16603 0.17107 0.17745 0.18040 0.18814 0.19219 0.19534 0.19897 0.20490 0.21361 0.22838 0.23459 0.24133 0.25029 0.25360 0.25950 0.26601 0.27412 0.27888 0.28465 0.29242 0.30051 0.30462 0.32860 0.33459 0.34195 0.35384 0.35889 0.37114 0.38191 0.38927 0.39205 0.41587 0.41937 0.43263 0.44096 0.45530 0.47310 0.48658 0.49535 0.50142 0.51057 0.52891 0.55185 0.58265 0.65310 0.66518 0.66957 0.68152 0.70767 0.75925 0.76820 0.77346 0.79009 0.80132 0.80733 0.80918 0.82710 0.84288 0.84985 0.85862 0.87289 0.88453 0.90304 0.91683 0.93416 0.95608 0.97175 0.98267 1.00903 1.02860 1.03714 1.05362 1.07090 1.07920 1.08697 1.09042 1.09336 1.11806 1.13152 1.15309 1.21059 1.22397 1.23923 1.31973 1.35419 1.43169 1.46766 1.62192 1.67630 1.69704 1.72592 1.74942 22.34398 22.38000 22.47787 22.47945 22.48952 22.54371 22.58870 22.60649 22.61376 22.64641 31.48611 41.49097 41.50979 41.51770 41.54405 41.55723</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.252015 -0.146266 -0.309919 -0.233444 -0.295949 -0.169638 -0.324113 -0.417352 -0.421113 0.121974 0.259446 0.318502 -0.261533 -0.249179 -0.662744 -0.664691 0.308094 0.269949 0.271097 0.266406 0.277105 0.230995 0.238278 0.236913 0.219873 0.221128 0.250201 0.228350 0.216968 0.222454 0.250221</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 N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.252015 -0.146266 -0.309919 -0.233444 -0.295949 -0.169638 -0.016019 0.123694 0.122399 0.121974 0.259446 0.318502 0.207741 0.207608 0.036935 0.024952</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.52349233e-02 9.98322881e-02 6.43009193e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.80977096e+02 -6.09360039e-01 1.18657318e+02 -1.84249196e+00 9.11264393e-01 9.60360054e+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">-5.2511 -2.7362 -0.0004 -0.0001 0.0007 2.8573 22.0126 32.5985 41.5442</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">22.0026 32.4747 41.2509 58.4238 69.4159 80.6129 93.3948 121.2520 131.3206 163.5675 180.1250 214.1686 225.0615 238.1108 242.9184 310.1091 314.6840 377.0297 399.9235 424.2324 456.6200 489.3609 535.8807 592.5368 642.9894 681.4002 695.9332 705.8155 760.8184 781.9991 800.4270 814.6691 817.4784 860.9630 915.5332 939.6532 995.2029 1007.6215 1021.2016 1059.4780 1080.5358 1094.3516 1096.0322 1101.6288 1128.9708 1150.8964 1157.9656 1159.6392 1176.3359 1219.1943 1230.0817 1276.2980 1280.5074 1282.3073 1285.6248 1343.4370 1351.0327 1357.5913 1388.0367 1390.9985 1391.3210 1452.3039 1458.3380 1458.8015 1464.0349 1464.0780 1484.8308 1484.9235 1496.2313 1633.0900 1651.1822 1682.5598 2972.5900 2991.0341 2994.5139 2999.7148 3024.2138 3029.3580 3035.3413 3052.2240 3085.9605 3089.8036 3091.2404 3097.0837 3098.3495 3117.3162 3124.1676</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">4.1951 4.5122 3.3389 3.3499 3.7665 4.7896 4.3639 3.6719 4.0452 5.4097 2.1292 2.1420 1.4359 3.6076 1.6844 2.6174 3.1079 4.6460 7.0511 3.4437 3.6577 4.4669 5.4896 3.2264 5.0408 4.9562 10.3966 4.7297 2.8386 2.2489 2.3482 1.5138 1.8183 3.4124 2.0241 2.4367 2.6512 2.5875 1.9965 5.0671 3.9543 2.2995 2.1512 2.7151 2.7233 1.4713 1.4621 1.6849 1.7600 2.6980 1.3355 1.1370 1.4040 1.2555 1.6350 1.4630 1.4669 1.3936 1.5351 1.2737 1.9241 1.0876 1.1013 1.0960 1.0481 1.0457 1.0531 1.0522 1.0785 8.8755 10.3890 12.5018 1.0659 1.0360 1.0360 1.0673 1.0816 1.0595 1.0599 1.0940 1.0975 1.0973 1.1031 1.1027 1.0991 1.1060 1.1068</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="87">0.0012 0.0028 0.0033 0.0067 0.0107 0.0183 0.0224 0.0318 0.0411 0.0853 0.0407 0.0579 0.0429 0.1205 0.0586 0.1483 0.1813 0.3891 0.6644 0.3652 0.4493 0.6302 0.9288 0.6674 1.2279 1.3558 2.9667 1.3883 0.9681 0.8103 0.8864 0.5919 0.7159 1.4903 0.9996 1.2676 1.5471 1.5478 1.2267 3.3512 2.7202 1.6226 1.5226 1.9414 2.0451 1.1482 1.1551 1.3350 1.4349 2.3628 1.1906 1.0912 1.3564 1.2163 1.5922 1.5557 1.5776 1.5133 1.7425 1.4520 2.1945 1.3515 1.3800 1.3743 1.3235 1.3206 1.3680 1.3670 1.4225 13.9465 16.6884 20.8527 5.5493 5.4607 5.4736 5.6584 5.8284 5.7285 5.7534 6.0046 6.1579 6.1722 6.2104 6.2319 6.2166 6.3326 6.3649</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="87">0.9415 1.3811 0.7500 1.1409 2.7664 4.1410 5.3468 0.6487 0.6081 1.6810 1.3079 6.8099 7.0549 3.8564 1.9276 9.7647 31.3644 8.5292 3.9709 4.1554 1.5047 6.2606 0.2810 9.0364 10.6077 17.3989 19.2921 3.3555 15.4766 5.5473 5.1315 5.4494 1.1325 38.1060 17.6918 4.6844 2.5036 104.7633 4.4919 122.6907 189.5201 133.8749 2.0406 111.7434 71.2903 205.8649 32.2382 49.0447 13.7646 38.6289 24.1792 7.7040 156.2294 82.0395 97.3434 9.9636 32.8149 26.1625 98.7178 14.1647 67.1477 38.5956 34.3211 13.2915 18.6441 13.9214 22.4102 8.7492 15.9302 161.1268 408.2624 197.4489 28.5623 20.3466 18.1323 11.4169 3.9442 35.0199 23.8773 5.1144 39.2535 33.0871 2.2314 2.1670 4.2898 32.7035 28.4801</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="31">8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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