<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258338</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-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="-6.15178"
                        y3="0.57247"
                        z3="0.00023"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.05279"
                        y3="-1.38132"
                        z3="0.0073"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.1657"
                        y3="-1.43367"
                        z3="-0.03415"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.25256"
                        y3="0.53046"
                        z3="-0.00153"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00211"
                        y3="-0.18866"
                        z3="-0.00716"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.26002"
                        y3="0.6906"
                        z3="-0.00218"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.27511"
                        y3="0.66204"
                        z3="-0.00497"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.53075"
                        y3="-0.16611"
                        z3="-0.00394"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.52733"
                        y3="-0.22225"
                        z3="-0.01008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.79509"
                        y3="0.70294"
                        z3="0.00037"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.80394"
                        y3="0.62515"
                        z3="-0.00719"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.03688"
                        y3="-0.16361"
                        z3="0.00229"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.02978"
                        y3="-0.23468"
                        z3="-0.01599"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.00967"
                        y3="-0.86212"
                        z3="0.87257"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.01151"
                        y3="-0.85478"
                        z3="-0.89245"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.25323"
                        y3="1.36097"
                        z3="-0.88331"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.25106"
                        y3="1.35403"
                        z3="0.88418"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.28082"
                        y3="1.3331"
                        z3="-0.88592"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.28276"
                        y3="1.32566"
                        z3="0.88159"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.54427"
                        y3="-0.84547"
                        z3="0.87339"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.54591"
                        y3="-0.83931"
                        z3="-0.88589"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.52279"
                        y3="-0.89226"
                        z3="-0.89454"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.52414"
                        y3="-0.90038"
                        z3="0.8681"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.79815"
                        y3="1.37176"
                        z3="-0.88439"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.79444"
                        y3="1.36851"
                        z3="0.88767"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.83204"
                        y3="1.29876"
                        z3="0.87842"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.82833"
                        y3="1.31018"
                        z3="-0.88413"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.11968"
                        y3="0.01565"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.32665"
                        y3="1.52864"
                        z3="-0.00628"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-6.99854"
                        y3="0.05381"
                        z3="-0.00514"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C9H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</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/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h12H,1-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,4,2,1,3/CRV:8.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s4s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s1;/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-6198.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=000258338.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258338</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 30 12 13 12 28 29 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3823 0.993 1.2178 1.2068 1.3999 1.0084 1.0009 1.5348 1.5346 1.1079 1.1079 1.5325 1.1072 1.1072 1.533 1.1074 1.1074 1.5342 1.1097 1.1096 1.5323 1.1096 1.1095 1.5143 1.1091 1.1092 1.4974 1.113 1.1131</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">13 12 12 28 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 2 2 4 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">30 28 29 29 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 4 10 10 3 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">112.7743 119.5786 123.9688 116.4526 111.381 109.8808 109.8819 109.9685 109.9678 105.6012 111.0595 109.8317 109.8312 110.0381 110.0351 105.9175 111.1047 109.8202 109.8209 110.0396 110.0405 105.8833 111.5093 110.5742 110.5722 109.5438 109.55 104.8805 111.1949 110.3425 110.3386 109.8071 109.8103 105.1785 110.5888 109.9749 109.9779 110.1109 110.0512 106.0398 111.3767 110.9305 110.9246 109.362 109.32 104.7057 118.9757 125.6566 115.3677 119.269 109.2167 131.5144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">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 D72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">30 30 28 28 29 29 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 24 24 25 25 9 9 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">13 13 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">3 11 2 10 2 10 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 2 4 2 4 2 4 1 3 1 3 1 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-0.0074 179.9725 0.0278 179.9988 179.9605 -0.0686 179.9814 -58.068 58.0349 57.8702 179.8208 -64.0762 -57.9077 64.0429 -179.8541 179.9955 58.0208 -58.0282 -57.9441 -179.9188 64.0322 57.9342 -64.0405 179.9105 179.9739 -57.8858 57.8272 58.1437 -179.7161 -64.0031 -58.1985 63.9418 179.6548 179.9714 -57.9296 57.8711 -58.1816 63.9173 179.718 58.123 -179.778 -63.9773 179.8487 -58.3248 58.0953 57.1164 178.9429 -64.637 -57.4173 64.4092 -179.1707 179.8429 -58.0913 57.8351 57.4339 179.4996 -64.5739 -57.7508 64.315 -179.7585 -0.3829 179.6484 -122.1293 57.902 121.3274 -58.6413 179.4185 -0.605 56.4501 -123.5734 -57.6498 122.3268</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">163</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6328 NPrTT= 31699 LenC2= 5266 LenP2D= 17330.</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= 164 RedAO= T EigKep= 1.58D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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 4 out of a maximum of 163</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="84">0.00306 0.00308 0.00313 0.00330 0.00335 0.00339 0.00577 0.00801 0.01012 0.01055 0.01694 0.01694 0.01926 0.03419 0.03461 0.03463 0.03488 0.03532 0.03997 0.04014 0.04775 0.04788 0.04791 0.04801 0.04875 0.05269 0.05370 0.08264 0.08314 0.08366 0.08367 0.08417 0.09458 0.09758 0.12148 0.12191 0.12232 0.12232 0.12271 0.12867 0.12974 0.15249 0.16011 0.16119 0.21464 0.21881 0.21902 0.21904 0.21918 0.21938 0.22093 0.23403 0.25006 0.25089 0.26270 0.28974 0.28995 0.29096 0.29165 0.29193 0.30886 0.31647 0.32279 0.32287 0.32551 0.32636 0.32643 0.32647 0.32680 0.32692 0.32745 0.32819 0.32846 0.32872 0.32890 0.32901 0.33629 0.43137 0.46330 0.47581 0.48275 0.49044 0.79143 0.99816</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12067534D-06.</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">0.00108741 0.00000129 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000090 0.00000032 0.00000032</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="153">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 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 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 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="153">2.66140 1.88226 2.39058 2.36166 2.62643 1.92738 1.92463 2.92036 2.91998 2.09687 2.09688 2.91813 2.09927 2.09927 2.91847 2.09869 2.09867 2.91072 2.09054 2.09063 2.91075 2.09152 2.09161 2.90656 2.09699 2.09706 2.86555 2.09364 2.09392 1.90103 2.06891 2.13189 2.08238 1.97636 1.90697 1.90701 1.90802 1.90797 1.85348 1.97034 1.90462 1.90464 1.91300 1.91288 1.85474 1.97045 1.90566 1.90570 1.91165 1.91188 1.85491 1.96230 1.92045 1.92020 1.90499 1.90527 1.84698 1.95620 1.91777 1.91756 1.90979 1.90992 1.84954 1.96894 1.91995 1.91954 1.89826 1.89737 1.85615 1.97820 1.93970 1.93875 1.88016 1.87915 1.84132 2.11887 2.16116 2.00315 2.12246 1.93539 2.22534 -0.00099 3.14050 -0.00102 3.14096 3.14074 -0.00047 -3.14155 -1.00982 1.01004 1.01051 -3.14094 -1.12109 -1.01046 1.12127 3.14113 3.14109 1.01027 -1.01096 -1.01156 3.14081 1.11958 1.01053 -1.12028 -3.14151 3.14155 -1.01432 1.01405 1.01454 -3.14133 -1.11297 -1.01467 1.11265 3.14101 3.14121 -1.01458 1.01379 -1.01453 1.11287 3.14124 1.01354 3.14094 -1.11388 3.13906 -1.02124 1.01760 1.00298 3.12588 -1.11848 -1.00817 1.11473 -3.12962 3.13778 -1.02501 1.01940 1.00583 3.12622 -1.11255 -1.01363 1.10677 -3.13201 -0.00726 3.13394 -2.14237 0.99883 2.12670 -1.01529 3.13260 -0.00910 0.97915 -2.16256 -0.99907 2.14241</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="153">-0.00049 -0.00006 0.00027 0.00015 -0.00001 -0.00011 -0.00002 -0.00008 -0.00008 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00005 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00016 0.00000 0.00001 -0.00028 0.00001 0.00001 0.00006 -0.00005 0.00013 -0.00007 -0.00007 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00008 0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00002 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00012 0.00001 0.00001 0.00007 0.00008 -0.00005 -0.00004 -0.00002 -0.00003 0.00006 0.00007 -0.00003 0.00001 -0.00014 0.00013 0.00003 0.00004 -0.00006 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00004 0.00000 0.00003 -0.00004 0.00001 0.00004 -0.00003 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="153">-0.00013 0.00006 0.00021 0.00013 -0.00023 -0.00007 -0.00006 0.00004 0.00004 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 -0.00005 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00001 -0.00009 0.00002 0.00002 -0.00025 0.00002 -0.00016 0.00014 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00004 -0.00001 -0.00001 0.00003 0.00003 0.00002 -0.00003 0.00005 0.00005 -0.00005 -0.00006 0.00004 -0.00005 0.00006 0.00006 -0.00005 -0.00005 0.00003 -0.00005 -0.00020 0.00026 -0.00028 0.00025 0.00003 -0.00001 0.00002 -0.00003 0.00002 -0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00005 0.00005 0.00001 -0.00003 0.00007 -0.00003 -0.00007 0.00003 -0.00002 -0.00007 0.00004 0.00001 -0.00004 0.00006 -0.00004 -0.00009 0.00001 0.00000 -0.00006 -0.00001 -0.00007 0.00000 -0.00005 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="153">-0.00097 -0.00013 0.00031 0.00018 0.00000 -0.00021 -0.00001 -0.00030 -0.00031 0.00003 0.00003 -0.00004 -0.00002 -0.00003 0.00004 -0.00002 -0.00002 -0.00017 0.00002 0.00002 -0.00003 0.00005 0.00005 -0.00049 0.00000 0.00002 -0.00083 0.00002 0.00003 0.00037 -0.00036 0.00082 -0.00046 -0.00037 0.00010 0.00011 0.00008 0.00008 0.00002 -0.00041 0.00009 0.00010 0.00007 0.00006 0.00011 -0.00024 0.00004 0.00004 0.00002 0.00002 0.00014 -0.00018 0.00014 0.00014 0.00011 0.00010 -0.00032 0.00011 0.00006 0.00005 -0.00005 -0.00008 -0.00011 -0.00041 -0.00011 -0.00015 0.00056 0.00067 -0.00056 -0.00001 -0.00035 -0.00035 0.00056 0.00074 -0.00058 0.00009 -0.00055 0.00045 0.00019 0.00013 -0.00032 0.00117 -0.00123 0.00164 -0.00190 0.00206 -0.00148 0.00002 -0.00010 0.00014 0.00009 -0.00003 0.00021 -0.00005 -0.00017 0.00007 0.00000 0.00010 -0.00011 -0.00006 0.00004 -0.00017 0.00005 0.00015 -0.00006 -0.00001 0.00011 -0.00011 0.00010 0.00022 0.00000 -0.00011 0.00001 -0.00021 -0.00008 -0.00003 -0.00009 -0.00018 -0.00012 -0.00018 0.00002 0.00007 0.00001 -0.00003 0.00033 -0.00050 -0.00017 0.00019 -0.00065 0.00010 0.00046 -0.00038 0.00001 0.00048 -0.00068 -0.00010 0.00037 -0.00080 0.00010 0.00057 -0.00060 -0.00239 0.00125 -0.00237 0.00127 -0.00237 0.00127 0.00143 -0.00115 0.00147 -0.00110 0.00151 -0.00107</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="153">-0.00110 -0.00007 0.00052 0.00032 -0.00023 -0.00028 -0.00007 -0.00026 -0.00027 0.00000 0.00000 0.00001 -0.00005 -0.00005 0.00009 -0.00004 -0.00004 -0.00021 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00048 0.00000 0.00003 -0.00092 0.00004 0.00005 0.00012 -0.00035 0.00066 -0.00031 -0.00035 0.00010 0.00011 0.00008 0.00008 -0.00001 -0.00037 0.00009 0.00010 0.00006 0.00006 0.00009 -0.00021 0.00005 0.00004 0.00001 0.00001 0.00012 -0.00020 0.00013 0.00012 0.00012 0.00012 -0.00030 0.00006 0.00005 0.00004 -0.00002 -0.00005 -0.00009 -0.00044 -0.00006 -0.00010 0.00051 0.00062 -0.00052 -0.00006 -0.00030 -0.00029 0.00052 0.00069 -0.00055 0.00004 -0.00075 0.00071 -0.00008 0.00038 -0.00030 0.00116 -0.00120 0.00161 -0.00188 0.00203 -0.00145 0.00002 -0.00008 0.00013 0.00008 -0.00002 0.00019 -0.00003 -0.00013 0.00008 -0.00001 0.00009 -0.00010 -0.00005 0.00004 -0.00015 0.00003 0.00013 -0.00007 0.00000 0.00012 -0.00010 0.00009 0.00020 -0.00001 -0.00009 0.00003 -0.00018 -0.00009 -0.00003 -0.00009 -0.00016 -0.00011 -0.00016 -0.00001 0.00005 -0.00001 -0.00003 0.00028 -0.00045 -0.00015 0.00016 -0.00057 0.00007 0.00039 -0.00035 0.00000 0.00042 -0.00064 -0.00009 0.00032 -0.00073 0.00006 0.00047 -0.00058 -0.00239 0.00119 -0.00238 0.00120 -0.00237 0.00121 0.00142 -0.00112 0.00146 -0.00108 0.00151 -0.00103</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="153">2.66030 1.88219 2.39110 2.36197 2.62620 1.92710 1.92456 2.92010 2.91971 2.09687 2.09688 2.91813 2.09922 2.09923 2.91856 2.09864 2.09863 2.91050 2.09053 2.09063 2.91070 2.09155 2.09163 2.90608 2.09699 2.09709 2.86462 2.09368 2.09397 1.90114 2.06857 2.13255 2.08207 1.97601 1.90707 1.90712 1.90811 1.90805 1.85348 1.96997 1.90471 1.90474 1.91307 1.91294 1.85483 1.97024 1.90571 1.90575 1.91166 1.91189 1.85503 1.96210 1.92058 1.92032 1.90511 1.90539 1.84668 1.95626 1.91782 1.91760 1.90977 1.90987 1.84945 1.96850 1.91988 1.91944 1.89878 1.89799 1.85563 1.97815 1.93941 1.93846 1.88067 1.87984 1.84077 2.11891 2.16041 2.00386 2.12238 1.93577 2.22504 0.00017 3.13929 0.00060 3.13909 -3.14041 -0.00193 -3.14153 -1.00990 1.01017 1.01059 -3.14097 -1.12090 -1.01049 1.12114 3.14121 3.14108 1.01036 -1.01106 -1.01162 3.14085 1.11943 1.01057 -1.12015 -3.14158 3.14155 -1.01420 1.01395 1.01463 -3.14113 -1.11298 -1.01475 1.11268 3.14083 3.14112 -1.01461 1.01370 -1.01469 1.11276 3.14108 1.01353 3.14098 -1.11389 3.13902 -1.02095 1.01715 1.00283 3.12603 -1.11905 -1.00809 1.11511 -3.12997 3.13778 -1.02459 1.01876 1.00573 3.12655 -1.11329 -1.01357 1.10724 -3.13259 -0.00965 3.13513 -2.14475 1.00003 2.12433 -1.01407 3.13402 -0.01022 0.98060 -2.16364 -0.99756 2.14137</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">0.000486 0.000063 0.004536 0.001087</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">-1.259647e-06</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="29">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">13 30 12 13 12 28 29 6 7 14 15 8 16 17 9 18 19 10 20 21 11 22 23 12 24 25 13 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.4084 0.9961 1.265 1.2497 1.3898 1.0199 1.0185 1.5454 1.5452 1.1096 1.1096 1.5442 1.1109 1.1109 1.5444 1.1106 1.1106 1.5403 1.1063 1.1063 1.5403 1.1068 1.1068 1.5381 1.1097 1.1097 1.5164 1.1079 1.1081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">13 12 12 28 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 7 7 7 11 11 22 8 8 8 12 12 24 9 9 9 13 13 26 2 2 4 1 1 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">30 28 29 29 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 12 24 25 24 25 25 13 26 27 26 27 27 4 10 10 3 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">108.9208 118.5399 122.1483 119.3118 113.237 109.2611 109.2637 109.3217 109.3185 106.1968 112.8923 109.1265 109.1281 109.607 109.6 106.2689 112.8983 109.1863 109.1889 109.5292 109.5425 106.2787 112.4313 110.0336 110.0195 109.1477 109.1641 105.824 112.082 109.88 109.8682 109.4231 109.4303 105.9709 112.8122 110.0048 109.9814 108.7625 108.7114 106.3496 113.3427 111.1368 111.0821 107.725 107.6675 105.4998 121.4025 123.8253 114.7722 121.6082 110.8895 127.5023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001</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">30 30 28 28 29 29 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 5 5 5 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 24 24 25 25 9 9 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">13 13 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">3 11 2 10 2 10 8 16 17 8 16 17 8 16 17 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 26 27 13 26 27 13 26 27 2 4 2 4 2 4 1 3 1 3 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">-0.0568 179.9372 -0.0582 179.9639 -180.0491 -0.027 -179.9975 -57.8583 57.8711 57.8979 -179.9629 -64.2334 -57.8952 64.244 179.9734 179.971 57.8844 -57.9235 -57.9583 179.9551 64.1472 57.8993 -64.1874 -179.9953 179.9978 -58.116 58.1007 58.1289 -179.9849 -63.7682 -58.1363 63.7499 179.9666 179.9779 -58.131 58.0861 -58.1283 63.7628 179.9799 58.0714 179.9624 -63.8205 179.8547 -58.5125 58.3041 57.4667 179.0995 -64.0839 -57.7636 63.8692 -179.3142 179.7815 -58.7287 58.4073 57.6296 179.1194 -63.7446 -58.0765 63.4133 -179.4508 -0.4157 179.5616 -122.7485 57.2288 121.851 -58.1717 179.485 -0.5215 56.1009 -123.9055 -57.2427</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.15178"
                                 y3="0.572472"
                                 z3="0.000231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.052789"
                                 y3="-1.381321"
                                 z3="0.007304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.165699"
                                 y3="-1.43367"
                                 z3="-0.034145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.252561"
                                 y3="0.530459"
                                 z3="-0.001525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.002109"
                                 y3="-0.188656"
                                 z3="-0.007162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.260023"
                                 y3="0.690599"
                                 z3="-0.002176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.275107"
                                 y3="0.662043"
                                 z3="-0.004968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.53075"
                                 y3="-0.166112"
                                 z3="-0.003937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.527328"
                                 y3="-0.22225"
                                 z3="-0.010082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.795092"
                                 y3="0.702943"
                                 z3="0.000368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.803942"
                                 y3="0.625146"
                                 z3="-0.007189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.036885"
                                 y3="-0.163614"
                                 z3="0.002287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.029779"
                                 y3="-0.234682"
                                 z3="-0.015991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.009667"
                                 y3="-0.86212"
                                 z3="0.872571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.011509"
                                 y3="-0.854777"
                                 z3="-0.892446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.253225"
                                 y3="1.360969"
                                 z3="-0.883307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.25106"
                                 y3="1.354031"
                                 z3="0.88418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.280824"
                                 y3="1.333102"
                                 z3="-0.885917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.282763"
                                 y3="1.325655"
                                 z3="0.881591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.544265"
                                 y3="-0.845471"
                                 z3="0.873388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.545909"
                                 y3="-0.839307"
                                 z3="-0.885887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.522787"
                                 y3="-0.892259"
                                 z3="-0.894542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.524138"
                                 y3="-0.900383"
                                 z3="0.868099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.798146"
                                 y3="1.371755"
                                 z3="-0.884393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.794439"
                                 y3="1.368514"
                                 z3="0.887672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.832042"
                                 y3="1.298756"
                                 z3="0.878418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.828334"
                                 y3="1.310181"
                                 z3="-0.884126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.119681"
                                 y3="0.015652"
                                 z3="-0.000499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.326649"
                                 y3="1.528639"
                                 z3="-0.006278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.998535"
                                 y3="0.053805"
                                 z3="-0.005142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h12H,1-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,4,2,1,3/CRV:8.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s4s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s1;/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">3.9234356 0.1496463 0.1450586</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.9444 -0.1993 -0.1148</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9148 -10.4677 -1.4471 13.9444 -0.1993 -0.1148</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">50.7457 6.8910 1.3233 18.4616 115.8607 0.2994 -11.5182 -4.0380 0.5562 0.6717</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.26323"
                                 y3="0.640767"
                                 z3="-0.001932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.159689"
                                 y3="-1.421831"
                                 z3="0.007671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.228114"
                                 y3="-1.437122"
                                 z3="-0.035612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.314788"
                                 y3="0.585614"
                                 z3="-0.00358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.001192"
                                 y3="-0.199313"
                                 z3="-0.006001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.285454"
                                 y3="0.66027"
                                 z3="-0.001602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.295187"
                                 y3="0.641519"
                                 z3="-0.003967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.575932"
                                 y3="-0.187807"
                                 z3="-0.00373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.573515"
                                 y3="-0.225075"
                                 z3="-0.009107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.849016"
                                 y3="0.679206"
                                 z3="0.000634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.853722"
                                 y3="0.631421"
                                 z3="-0.006439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.139958"
                                 y3="-0.156956"
                                 z3="0.002147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.127276"
                                 y3="-0.191605"
                                 z3="-0.016685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.005881"
                                 y3="-0.868913"
                                 z3="0.878793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.007395"
                                 y3="-0.862182"
                                 z3="-0.895847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.278137"
                                 y3="1.330124"
                                 z3="-0.887777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.276695"
                                 y3="1.323237"
                                 z3="0.889728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.297173"
                                 y3="1.311324"
                                 z3="-0.889824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.299126"
                                 y3="1.304093"
                                 z3="0.887294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.590377"
                                 y3="-0.858082"
                                 z3="0.876237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.591534"
                                 y3="-0.851459"
                                 z3="-0.888746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.575649"
                                 y3="-0.887401"
                                 z3="-0.895841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.577118"
                                 y3="-0.895363"
                                 z3="0.871676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.856961"
                                 y3="1.346412"
                                 z3="-0.886024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.853248"
                                 y3="1.342192"
                                 z3="0.890521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.888329"
                                 y3="1.295397"
                                 z3="0.879788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.882979"
                                 y3="1.307208"
                                 z3="-0.884072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.205415"
                                 y3="0.088595"
                                 z3="-0.00235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.312158"
                                 y3="1.604069"
                                 z3="-0.008794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.080711"
                                 y3="0.071756"
                                 z3="-0.010163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h12H,1-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,4,2,1,3/CRV:8.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s4s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 11.607647 0.000000 2.321685 10.387904 0.000000 12.578139 2.316077 11.718835 0.000000 6.320501 5.301398 5.373890 6.362202 0.000000 7.548708 4.398287 6.843009 5.029889 1.545389 0.000000 4.968043 6.776649 4.448558 7.610181 1.545187 2.580710 0.000000 8.877911 2.863345 7.903476 3.818014 2.574766 1.544206 3.958957 0.000000 3.789951 7.825276 2.918332 8.925199 2.574838 3.959233 1.544388 5.149584 0.000000 10.112319 2.476342 9.320647 2.467551 3.946846 2.563634 5.144344 1.540284 6.485887 0.000000 2.409530 9.244329 2.483682 10.168614 3.943410 5.139259 2.558556 6.481635 1.540300 7.702890 0.000000 11.431057 1.265040 10.446874 1.389845 5.138947 3.940187 6.484496 2.564219 7.713782 1.538083 9.028172 0.000000 1.408351 10.360294 1.249736 11.468438 5.128485 6.469082 3.921628 7.703219 2.553992 9.018450 1.516382 10.267309 0.000000 6.508192 5.256073 5.343567 6.534258 1.109615 2.179633 2.180241 2.801412 2.802887 4.235271 4.234522 5.256817 5.254515 0.000000 6.509891 5.260768 5.336771 6.532646 1.109621 2.179671 2.180204 2.801434 2.802376 4.235281 4.234398 5.258035 5.252375 1.774652 0.000000 7.624444 4.841645 7.121457 5.167587 2.178828 1.110884 2.806652 2.184016 4.245695 2.796853 5.253658 4.232852 6.641067 3.094376 2.533980 0.000000 7.623076 4.836431 7.126597 5.169572 2.178852 1.110888 2.806779 2.183927 4.246091 2.796802 5.253847 4.231262 6.642829 2.533892 3.094424 1.777519 0.000000 5.089177 7.068712 4.871954 7.697664 2.179201 2.807627 1.110578 4.246586 2.182942 5.260775 2.789011 6.662440 4.206050 3.095058 2.534968 2.575379 3.129176 0.000000 5.086555 7.065457 4.878828 7.699452 2.179228 2.807970 1.110570 4.246853 2.183107 5.261181 2.788764 6.661828 4.208209 2.534772 3.095050 3.129511 2.575894 1.777134 0.000000 9.022420 2.770124 7.892753 4.090181 2.813574 2.186051 4.256897 1.106264 5.277339 2.171200 6.672642 2.784955 7.797670 2.584519 3.132426 3.101929 2.546388 4.789398 4.450096 0.000000 9.023304 2.779264 7.887822 4.087948 2.813255 2.185908 4.256573 1.106314 5.276727 2.171450 6.672235 2.787560 7.795891 3.132107 2.584170 2.546432 3.101786 4.449682 4.789359 1.764996 0.000000 4.090553 7.806241 2.842140 9.055704 2.811653 4.254770 2.184633 5.274854 1.106787 6.673399 2.175161 7.801957 2.787085 3.132725 2.583168 4.446251 4.787038 2.543409 3.100279 5.461588 5.167313 0.000000 4.087824 7.802682 2.853849 9.056785 2.811136 4.254652 2.184514 5.274551 1.106831 6.673319 2.175287 7.800934 2.790657 2.583144 3.131284 4.786591 4.446840 3.100098 2.543838 5.167631 5.460400 1.767535 0.000000 10.183213 3.187311 9.539909 2.720006 4.246252 2.804576 5.274422 2.184790 6.677543 1.109679 7.793557 2.166805 9.156296 4.780487 4.438146 2.578876 3.132349 5.154255 5.452677 3.093476 2.536129 6.809442 7.036507 0.000000 10.179960 3.182143 9.542193 2.725988 4.244799 2.802582 5.272327 2.184518 6.675997 1.109716 7.791477 2.166167 9.155619 4.437494 4.779221 3.129486 2.576623 5.449533 5.152516 2.536977 3.093513 7.035119 6.808569 1.776554 0.000000 2.616509 9.487389 3.177994 10.265853 4.259948 5.286612 2.816552 6.690827 2.197887 7.811474 1.107908 9.186379 2.133033 4.455235 4.794236 5.460574 5.165109 3.137813 2.589228 6.827233 7.051619 3.104931 2.553188 7.944194 7.741726 0.000000 2.624483 9.487502 3.171849 10.261112 4.257628 5.282989 2.813253 6.687869 2.197306 7.807742 1.108055 9.183820 2.132388 4.792330 4.454369 5.161168 5.456085 2.585816 3.132737 7.049220 6.824894 2.554517 3.104713 7.740040 7.937229 1.763908 0.000000 13.479958 2.542928 12.526834 1.019924 7.209974 5.947500 8.518566 4.637727 9.783962 3.407967 11.072452 2.080007 12.335882 7.316182 7.315313 6.120294 6.121263 8.635779 8.636905 4.792358 4.791378 9.870163 9.870666 3.684444 3.688597 11.194003 11.189948 0.000000 12.612231 3.237982 11.934297 1.018472 6.563573 5.114545 7.668000 4.143698 9.071987 2.631070 10.212305 2.115510 11.579515 6.831733 6.827832 5.117521 5.122704 7.665757 7.669721 4.549409 4.543895 9.272939 9.275862 2.619907 2.631271 10.243769 10.236946 1.759150 0.000000 0.996051 12.331200 2.389451 13.405353 7.087090 8.386843 5.813515 9.660133 4.516960 10.946600 3.275163 12.222815 1.971119 7.203811 7.204021 8.498473 8.498367 5.979937 5.979198 9.756036 9.755847 4.690414 4.689916 11.046473 11.044306 3.532791 3.537733 14.286138 13.480242 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8348239 0.1450451 0.1406210</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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6328 NPrTT= 31699 LenC2= 5224 LenP2D= 17199.</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= 164 RedAO= T EigKep= 1.60D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-632.398097661118</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.352121255783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.045976405335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.671307729985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319186474202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.591522364364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.079785365621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.757475573311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.165953208947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804157710083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046682136772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804404891841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000247181758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804662201714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257309873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804682921717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020720003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804893228142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000210306425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804893181358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000046784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804893390467</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804893396047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804893399911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804893400473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804893400507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.804893400505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-632.804893401</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.302936906428e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.960814844175e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.568035177152e+02</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=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   939524096 MDV=   847885616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885616 LenY=   847858279</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=  13530 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">4.12610069e-01 1.98598497e+00 1.69264727e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018343394 0.025766199 0.000471266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007410917 -0.069352757 0.000288740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007167268 -0.070480017 -0.001108517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006136341 -0.000889970 -0.000015473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027625 0.005054288 0.000024768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001523032 -0.005478320 -0.000034023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000985829 -0.005389708 -0.000007979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001736633 -0.000752425 0.000082651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000853480 -0.000562516 -0.000111228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006867351 0.002279168 -0.000007729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010489566 0.002182548 0.000077996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024267255 0.059181079 -0.000236814</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008342115 0.052050042 0.000792905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032459 0.000648361 0.001467394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035291 0.000650966 -0.001462302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000349297 0.000385106 -0.002203062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000341227 0.000364562 0.002200564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000145051 0.000145638 -0.001995652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000153238 0.000138557 0.001993465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000247982 0.002339289 -0.000750120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262062 0.002289024 0.000706166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000198910 0.001891566 0.000469153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000205424 0.001876538 -0.000399893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001089367 -0.000599821 -0.000203140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001040916 -0.000622170 0.000194932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001697624 -0.003537720 -0.002033983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001650918 -0.003535626 0.001910076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006332500 -0.009393437 0.000048759</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003091449 0.017196970 -0.000073870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002270952 -0.003845413 -0.000085048</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.070480017</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014372940</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815449406333</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815479208553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029802220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815463405747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015802805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815498102410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034696663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743200618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245098207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815742640353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000560265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743353171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000712818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743353637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743364517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743364660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743364705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743364720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-632.815743365</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.297117386656e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.940817920601e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.471654249867e+02</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=93884461.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101266 IEndB=      101266 NGot=   939524096 MDV=   847885616</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885616 LenY=   847858279</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
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                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.297117386656D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT550.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T05:15:31.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.423099 -0.219384 -0.201678 -0.635399 -0.389389 -0.378125 -0.373767 -0.378380 -0.385650 -0.545261 -0.498736 0.219761 0.162850 0.203351 0.203339 0.191103 0.191130 0.194168 0.194208 0.223582 0.223056 0.220262 0.219841 0.236404 0.236787 0.253231 0.253150 0.326173 0.304292 0.372181</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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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.419013 -0.255679 -0.229620 -0.621169 -0.384640 -0.368594 -0.366314 -0.370704 -0.376024 -0.537375 -0.487142 0.224338 0.170914 0.199259 0.199217 0.186057 0.186062 0.189624 0.189740 0.221908 0.221275 0.219018 0.218532 0.233225 0.233723 0.251777 0.251609 0.331887 0.313096 0.375013</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">4.45646213e-01 2.11312227e+00 6.07652618e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.1327 5.3710 0.0015</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4892</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-63.8650 -87.7644 -78.3590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.7700 -0.1977 -0.1164</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">12.7978 -11.1016 -1.6962 15.7700 -0.1977 -0.1164</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.7092 7.3180 1.3616 19.0989 130.5826 0.0383 -11.4911 -4.0151 0.5546 0.6674</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5917.1275 -406.5901 -121.5854 592.8993 -9.4994 21.9461 -0.9767 -5.6007 -0.5243 -1687.4760 -1443.3145 -78.9354 -3.6301 -3.3598 -10.8545</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">-632.8157434</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.6E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.192E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">9.5148604,-8.2537884,-1.2610721,11.7245871,-0.1470065,-0.0865762</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H17N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4456462 2.1131223 0.0006077</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="-6.26322955"
                        y3="0.64076746"
                        z3="-0.00193179">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000347103 -0.000365705 -0.000027973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000059779 -0.000271787 0.000052158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000026494 -0.000155820 -0.000025335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000034952 -0.000023400 0.000020842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010915 -0.000005254 0.000000223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000074897 0.000080894 0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000107862 0.000047683 -0.000001102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021700 0.000003343 0.000002119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000023511 0.000040689 -0.000001769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000154045 -0.000184872 0.000030824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000381367 -0.000277172 -0.000033517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000040023 0.000354743 -0.000118413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000165357 0.000608115 0.000084158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001203 -0.000006805 0.000000444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001657 -0.000008752 0.000001660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000002199 -0.000009981 0.000007357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003068 -0.000008598 -0.000009538</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001807 -0.000013803 0.000003295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001714 -0.000011260 -0.000004599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002525 -0.000030412 -0.000017598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002258 -0.000031806 0.000017597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006727 -0.000018309 -0.000004069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007528 -0.000014661 0.000005912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000043485 0.000046954 0.000036111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000055960 0.000051709 -0.000030089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000060565 0.000048681 -0.000022680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000070437 0.000055706 0.000026222</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000090891 0.000063074 0.000002381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000104675 -0.000021657 0.000004482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000029989 0.000058463 0.000000622</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.15968867"
                        y3="-1.42183056"
                        z3="0.00767092"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.22811438"
                        y3="-1.43712208"
                        z3="-0.03561151"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.31478823"
                        y3="0.58561359"
                        z3="-0.00358041"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00119217"
                        y3="-0.1993125"
                        z3="-0.00600098"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28545351"
                        y3="0.66026997"
                        z3="-0.00160174"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29518708"
                        y3="0.64151948"
                        z3="-0.00396717"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.57593162"
                        y3="-0.18780683"
                        z3="-0.00372977"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5735148"
                        y3="-0.22507521"
                        z3="-0.00910685"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.84901648"
                        y3="0.67920641"
                        z3="0.00063364"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.85372229"
                        y3="0.631421"
                        z3="-0.00643873"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.13995794"
                        y3="-0.15695609"
                        z3="0.0021473"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.12727577"
                        y3="-0.19160524"
                        z3="-0.0166849"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.00588148"
                        y3="-0.86891264"
                        z3="0.87879253"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.00739521"
                        y3="-0.86218203"
                        z3="-0.89584654"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.27813709"
                        y3="1.33012405"
                        z3="-0.88777685"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.27669492"
                        y3="1.32323747"
                        z3="0.88972839"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29717251"
                        y3="1.31132387"
                        z3="-0.88982404"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.29912633"
                        y3="1.30409303"
                        z3="0.88729429"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.59037652"
                        y3="-0.8580816"
                        z3="0.87623741"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.59153351"
                        y3="-0.85145907"
                        z3="-0.88874603"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.57564935"
                        y3="-0.88740063"
                        z3="-0.89584141"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.57711763"
                        y3="-0.89536265"
                        z3="0.87167552"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.85696138"
                        y3="1.34641154"
                        z3="-0.88602414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.85324761"
                        y3="1.34219248"
                        z3="0.89052141"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.88832921"
                        y3="1.29539738"
                        z3="0.87978793"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.88297869"
                        y3="1.30720842"
                        z3="-0.88407247"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.205415"
                        y3="0.08859526"
                        z3="-0.00234969"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.31215831"
                        y3="1.60406898"
                        z3="-0.00879406"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.08071108"
                        y3="0.07175575"
                        z3="-0.01016326"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h12H,1-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,4,2,1,3/CRV:8.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s4s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000258338</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Feb-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">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H17NO3)]</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="-6.26323"
                        y3="0.64077"
                        z3="-0.00193"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.15969"
                        y3="-1.42183"
                        z3="0.00767"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.22811"
                        y3="-1.43712"
                        z3="-0.03561"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.31479"
                        y3="0.58561"
                        z3="-0.00358"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.00119"
                        y3="-0.19931"
                        z3="-0.0060"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.28545"
                        y3="0.66027"
                        z3="-0.0016"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.29519"
                        y3="0.64152"
                        z3="-0.00397"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.57593"
                        y3="-0.18781"
                        z3="-0.00373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.57352"
                        y3="-0.22508"
                        z3="-0.00911"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.84902"
                        y3="0.67921"
                        z3="0.00063"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.85372"
                        y3="0.63142"
                        z3="-0.00644"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.13996"
                        y3="-0.15696"
                        z3="0.00215"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.12728"
                        y3="-0.19161"
                        z3="-0.01669"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.00588"
                        y3="-0.86891"
                        z3="0.87879"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.0074"
                        y3="-0.86218"
                        z3="-0.89585"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.27814"
                        y3="1.33012"
                        z3="-0.88778"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.2767"
                        y3="1.32324"
                        z3="0.88973"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.29717"
                        y3="1.31132"
                        z3="-0.88982"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.29913"
                        y3="1.30409"
                        z3="0.88729"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.59038"
                        y3="-0.85808"
                        z3="0.87624"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.59153"
                        y3="-0.85146"
                        z3="-0.88875"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.57565"
                        y3="-0.8874"
                        z3="-0.89584"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.57712"
                        y3="-0.89536"
                        z3="0.87168"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.85696"
                        y3="1.34641"
                        z3="-0.88602"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.85325"
                        y3="1.34219"
                        z3="0.89052"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.88833"
                        y3="1.2954"
                        z3="0.87979"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.88298"
                        y3="1.30721"
                        z3="-0.88407"/>
                  <atom elementType="H"
                        id="a28"
                        x3="7.20542"
                        y3="0.0886"
                        z3="-0.00235"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.31216"
                        y3="1.60407"
                        z3="-0.00879"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.08071"
                        y3="0.07176"
                        z3="-0.01016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <formula concise="C9H17NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</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/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h12H,1-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,4,2,1,3/CRV:8.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s4s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s1;/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-6634.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=000258338-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000258338</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000608 0.000119 0.028304 0.005865</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.191489e-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">731.1250103018</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">380</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-6.26323"
                                 y3="0.640767"
                                 z3="-0.001932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.159689"
                                 y3="-1.421831"
                                 z3="0.007671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.228114"
                                 y3="-1.437122"
                                 z3="-0.035612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="6.314788"
                                 y3="0.585614"
                                 z3="-0.00358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.001192"
                                 y3="-0.199313"
                                 z3="-0.006001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.285454"
                                 y3="0.66027"
                                 z3="-0.001602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.295187"
                                 y3="0.641519"
                                 z3="-0.003967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.575932"
                                 y3="-0.187807"
                                 z3="-0.00373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.573515"
                                 y3="-0.225075"
                                 z3="-0.009107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.849016"
                                 y3="0.679206"
                                 z3="0.000634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.853722"
                                 y3="0.631421"
                                 z3="-0.006439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.139958"
                                 y3="-0.156956"
                                 z3="0.002147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.127276"
                                 y3="-0.191605"
                                 z3="-0.016685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.005881"
                                 y3="-0.868913"
                                 z3="0.878793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.007395"
                                 y3="-0.862182"
                                 z3="-0.895847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.278137"
                                 y3="1.330124"
                                 z3="-0.887777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.276695"
                                 y3="1.323237"
                                 z3="0.889728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.297173"
                                 y3="1.311324"
                                 z3="-0.889824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.299126"
                                 y3="1.304093"
                                 z3="0.887294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.590377"
                                 y3="-0.858082"
                                 z3="0.876237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.591534"
                                 y3="-0.851459"
                                 z3="-0.888746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.575649"
                                 y3="-0.887401"
                                 z3="-0.895841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.577118"
                                 y3="-0.895363"
                                 z3="0.871676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.856961"
                                 y3="1.346412"
                                 z3="-0.886024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.853248"
                                 y3="1.342192"
                                 z3="0.890521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.888329"
                                 y3="1.295397"
                                 z3="0.879788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.882979"
                                 y3="1.307208"
                                 z3="-0.884072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="7.205415"
                                 y3="0.088595"
                                 z3="-0.00235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.312158"
                                 y3="1.604069"
                                 z3="-0.008794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.080711"
                                 y3="0.071756"
                                 z3="-0.010163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h12H,1-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,4,2,1,3/CRV:8.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s4s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 11.607648 0.000000 2.321685 10.387904 0.000000 12.578139 2.316078 11.718834 0.000000 6.320501 5.301399 5.373890 6.362202 0.000000 7.548709 4.398287 6.843009 5.029888 1.545390 0.000000 4.968043 6.776649 4.448558 7.610180 1.545186 2.580710 0.000000 8.877912 2.863345 7.903476 3.818013 2.574767 1.544206 3.958957 0.000000 3.789951 7.825276 2.918331 8.925199 2.574838 3.959234 1.544388 5.149585 0.000000 10.112319 2.476342 9.320646 2.467551 3.946845 2.563633 5.144343 1.540284 6.485886 0.000000 2.409530 9.244329 2.483682 10.168614 3.943410 5.139259 2.558556 6.481635 1.540299 7.702889 0.000000 11.431057 1.265041 10.446874 1.389845 5.138947 3.940187 6.484496 2.564218 7.713782 1.538083 9.028172 0.000000 1.408351 10.360294 1.249736 11.468438 5.128485 6.469082 3.921628 7.703220 2.553992 9.018449 1.516383 10.267310 0.000000 6.508192 5.256074 5.343566 6.534259 1.109616 2.179634 2.180240 2.801413 2.802887 4.235271 4.234522 5.256818 5.254515 0.000000 6.509891 5.260769 5.336770 6.532646 1.109621 2.179672 2.180203 2.801435 2.802376 4.235281 4.234397 5.258036 5.252375 1.774653 0.000000 7.624444 4.841645 7.121456 5.167587 2.178829 1.110884 2.806652 2.184016 4.245695 2.796853 5.253658 4.232852 6.641067 3.094377 2.533980 0.000000 7.623076 4.836431 7.126596 5.169571 2.178852 1.110888 2.806779 2.183927 4.246091 2.796802 5.253847 4.231261 6.642829 2.533892 3.094423 1.777519 0.000000 5.089177 7.068713 4.871953 7.697664 2.179201 2.807627 1.110579 4.246587 2.182941 5.260775 2.789011 6.662441 4.206050 3.095059 2.534968 2.575379 3.129176 0.000000 5.086556 7.065457 4.878828 7.699452 2.179227 2.807970 1.110570 4.246853 2.183107 5.261180 2.788764 6.661828 4.208209 2.534772 3.095050 3.129511 2.575893 1.777134 0.000000 9.022421 2.770123 7.892753 4.090180 2.813574 2.186051 4.256897 1.106264 5.277340 2.171199 6.672642 2.784955 7.797671 2.584520 3.132426 3.101929 2.546389 4.789399 4.450096 0.000000 9.023304 2.779264 7.887822 4.087948 2.813255 2.185908 4.256573 1.106314 5.276727 2.171450 6.672235 2.787560 7.795892 3.132108 2.584171 2.546432 3.101786 4.449682 4.789359 1.764996 0.000000 4.090553 7.806241 2.842140 9.055704 2.811653 4.254770 2.184632 5.274854 1.106787 6.673398 2.175161 7.801956 2.787086 3.132725 2.583167 4.446251 4.787038 2.543409 3.100279 5.461588 5.167313 0.000000 4.087824 7.802683 2.853849 9.056785 2.811136 4.254653 2.184515 5.274552 1.106832 6.673319 2.175287 7.800935 2.790657 2.583144 3.131285 4.786592 4.446840 3.100098 2.543838 5.167631 5.460401 1.767536 0.000000 10.183213 3.187312 9.539908 2.720006 4.246253 2.804575 5.274422 2.184790 6.677543 1.109680 7.793556 2.166805 9.156296 4.780488 4.438146 2.578876 3.132348 5.154255 5.452676 3.093476 2.536129 6.809441 7.036507 0.000000 10.179961 3.182143 9.542193 2.725987 4.244800 2.802582 5.272327 2.184518 6.675997 1.109715 7.791477 2.166166 9.155619 4.437494 4.779222 3.129487 2.576623 5.449534 5.152516 2.536977 3.093512 7.035118 6.808569 1.776554 0.000000 2.616510 9.487389 3.177993 10.265852 4.259948 5.286612 2.816552 6.690827 2.197887 7.811473 1.107908 9.186378 2.133033 4.455234 4.794235 5.460573 5.165109 3.137813 2.589228 6.827233 7.051619 3.104931 2.553188 7.944194 7.741726 0.000000 2.624483 9.487503 3.171848 10.261112 4.257628 5.282990 2.813253 6.687870 2.197305 7.807742 1.108054 9.183820 2.132387 4.792330 4.454369 5.161168 5.456085 2.585816 3.132737 7.049220 6.824894 2.554517 3.104713 7.740040 7.937230 1.763908 0.000000 13.479959 2.542928 12.526834 1.019924 7.209975 5.947500 8.518566 4.637727 9.783962 3.407968 11.072452 2.080007 12.335882 7.316182 7.315313 6.120294 6.121263 8.635779 8.636905 4.792357 4.791377 9.870162 9.870666 3.684444 3.688597 11.194003 11.189948 0.000000 12.612231 3.237982 11.934297 1.018472 6.563573 5.114544 7.668000 4.143698 9.071987 2.631070 10.212305 2.115510 11.579515 6.831733 6.827832 5.117521 5.122704 7.665757 7.669720 4.549409 4.543894 9.272938 9.275862 2.619907 2.631271 10.243768 10.236946 1.759151 0.000000 0.996050 12.331201 2.389451 13.405353 7.087090 8.386843 5.813515 9.660133 4.516960 10.946600 3.275164 12.222815 1.971119 7.203811 7.204021 8.498473 8.498367 5.979937 5.979198 9.756036 9.755847 4.690415 4.689916 11.046472 11.044306 3.532791 3.537732 14.286138 13.480242 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H17NO3</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="6.25958"
                                 y3="-0.638291"
                                 z3="0.009928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.153172"
                                 y3="1.479856"
                                 z3="0.013385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.234634"
                                 y3="1.444754"
                                 z3="-0.015159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-6.318005"
                                 y3="-0.521861"
                                 z3="-0.009209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.000669"
                                 y3="0.232305"
                                 z3="0.001081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.289102"
                                 y3="-0.621024"
                                 z3="-0.000492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.291601"
                                 y3="-0.614832"
                                 z3="0.000876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.575435"
                                 y3="0.23333"
                                 z3="-0.000339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.574135"
                                 y3="0.245539"
                                 z3="0.001734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.852726"
                                 y3="-0.627482"
                                 z3="-0.001967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.850155"
                                 y3="-0.617186"
                                 z3="0.002065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-5.139586"
                                 y3="0.214941"
                                 z3="0.001769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.127711"
                                 y3="0.199667"
                                 z3="-0.002401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.00337"
                                 y3="0.897637"
                                 z3="0.889097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.00237"
                                 y3="0.899487"
                                 z3="-0.885556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.283771"
                                 y3="-1.286616"
                                 z3="-0.889887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.284847"
                                 y3="-1.288324"
                                 z3="0.887631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.2916"
                                 y3="-1.280351"
                                 z3="-0.888207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.291037"
                                 y3="-1.281716"
                                 z3="0.888926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.587882"
                                 y3="0.899408"
                                 z3="0.88284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.586538"
                                 y3="0.901318"
                                 z3="-0.882154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.580763"
                                 y3="0.912123"
                                 z3="-0.881781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.579734"
                                 y3="0.911538"
                                 z3="0.885754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.862644"
                                 y3="-1.29035"
                                 z3="-0.891853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.86146"
                                 y3="-1.294732"
                                 z3="0.884695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.88026"
                                 y3="-1.285597"
                                 z3="0.885117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.877384"
                                 y3="-1.288859"
                                 z3="-0.878785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-7.206205"
                                 y3="-0.020521"
                                 z3="-0.006831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-6.320322"
                                 y3="-1.54028"
                                 z3="-0.019347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.079831"
                                 y3="-0.073235"
                                 z3="0.005604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a30" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                        </bondArray>
                        <formula concise="C9H17NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h12H,1-7,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,4,2,1,3/CRV:8.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s4s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8348240 0.1450451 0.1406210</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= 6328 NPrTT= 31699 LenC2= 5224 LenP2D= 17199.</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= 164 RedAO= T EigKep= 1.60D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-632.407209636464</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.525116959320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117907322856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.599625550119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074508590799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.010885648473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.588739901646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.774929157483</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.764043509010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.811904319474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.036975161991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815224255573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003319936100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815453344652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000229089079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815493448203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040103551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815498357230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004909027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743409448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000245052218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743440007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743479601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743492928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743503453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743503591</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743503589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-632.815743503594</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-632.815743504</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">6.297117382874e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.940817914293e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.471654222003e+02</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=93884737.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101542 IEndB=      101542 NGot=   939524096 MDV=   847885340</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885340 LenY=   847858003</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=  13530 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523628 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=93792059.</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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 6.20D-15 1.08D-09 XBig12= 1.55D+02 5.45D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 6.20D-15 1.08D-09 XBig12= 1.01D+02 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 6.20D-15 1.08D-09 XBig12= 2.94D-01 8.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">89 vectors produced by pass 3 Test12= 6.20D-15 1.08D-09 XBig12= 2.87D-04 2.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.20D-15 1.08D-09 XBig12= 2.03D-08 1.79D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 6.20D-15 1.08D-09 XBig12= 1.15D-12 1.31D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.20D-15 1.08D-09 XBig12= 3.16D-16 1.66D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 409 with 93 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 113.24 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">151.044 2.881 110.089 0.116 0.031 78.595</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">180.651 5.310 225.038 0.281 0.039 133.643</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">PT1030.099S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-22T05:19:58.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.80908 -18.76774 -18.72982 -14.02034 -10.03810 -10.00297 -9.91756 -9.90833 -9.89651 -9.89351 -9.89082 -9.88887 -9.88868 -1.01500 -0.94186 -0.93546 -0.82446 -0.73907 -0.72182 -0.68826 -0.64314 -0.59347 -0.55209 -0.52406 -0.51723 -0.51185 -0.48535 -0.44257 -0.43987 -0.42744 -0.42017 -0.41038 -0.40375 -0.37398 -0.37315 -0.35486 -0.34578 -0.34331 -0.33506 -0.32669 -0.32243 -0.30152 -0.30042 -0.28448 -0.28384 -0.27685 -0.27547 -0.27480 -0.23326 -0.22753 -0.19913</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.05080 -0.02013 0.03867 0.05127 0.07794 0.08278 0.09218 0.10155 0.11453 0.11888 0.13544 0.13752 0.14551 0.14742 0.16046 0.16147 0.16935 0.17781 0.18630 0.19118 0.19133 0.20204 0.20241 0.20616 0.23115 0.23395 0.23421 0.23811 0.24120 0.26055 0.27460 0.27610 0.28910 0.29090 0.30282 0.30812 0.31638 0.34494 0.34872 0.35580 0.36830 0.38205 0.38417 0.39194 0.41112 0.41949 0.43543 0.44579 0.45484 0.45768 0.47097 0.48801 0.49773 0.50160 0.51306 0.51704 0.53661 0.54292 0.56259 0.61005 0.62313 0.65141 0.67754 0.70651 0.77422 0.79204 0.79691 0.80659 0.81600 0.84260 0.86384 0.87100 0.88561 0.90302 0.91711 0.93236 0.95823 0.95965 0.98287 1.00061 1.00698 1.02411 1.05999 1.06566 1.07948 1.09729 1.11668 1.15656 1.15989 1.16304 1.18615 1.25193 1.26183 1.32142 1.35301 1.43914 1.53639 1.56494 1.66747 1.67853 22.38516 22.43322 22.51959 22.56549 22.60361 22.64251 22.66891 22.68221 22.68951 31.45074 41.45240 41.52166 41.54822</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="30">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N C C C C C C C C C H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.419012 -0.255679 -0.229620 -0.621167 -0.384640 -0.368596 -0.366313 -0.370705 -0.376025 -0.537371 -0.487145 0.224335 0.170914 0.199258 0.199217 0.186057 0.186063 0.189624 0.189741 0.221908 0.221276 0.219019 0.218532 0.233224 0.233722 0.251778 0.251610 0.331887 0.313096 0.375014</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.043999 -0.255679 -0.229620 0.023815 0.013836 0.003524 0.013052 0.072479 0.061526 -0.070424 0.016243 0.224335 0.170914</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">-4.55921026e-01 -2.11090499e+00 -1.02465991e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.51043616e+02 2.88078895e+00 1.10088574e+02 1.15822750e-01 3.14572955e-02 7.85945667e+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">-28.3400 -2.6171 0.0004 0.0007 0.0011 7.4228 15.7948 26.5578 38.1024</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="84">-23.5928 26.3282 37.6271 38.1066 60.0678 85.8313 102.8492 104.3301 144.2738 148.5613 160.5439 207.0963 282.7844 357.0238 406.5471 469.0986 481.5145 499.5391 500.6275 515.6710 581.5024 594.5896 626.9599 635.0944 725.6503 730.3645 763.6523 824.9470 834.4700 856.1935 900.7914 987.7067 995.7902 1009.3059 1037.1937 1048.9761 1075.7368 1080.5462 1083.8311 1103.1498 1106.9686 1119.8490 1205.3868 1208.0634 1233.5507 1247.0512 1254.9411 1280.9295 1283.4677 1286.6533 1296.9187 1300.8500 1318.8643 1347.8509 1361.5920 1368.9394 1372.8122 1437.8222 1445.5232 1462.8548 1465.0822 1469.9865 1480.3816 1489.1626 1596.5425 1646.0735 1670.8435 2948.4425 2952.2895 2963.7039 2966.1907 2987.0140 2987.7956 2997.0900 2997.3980 3001.3269 3012.0651 3027.2995 3034.6365 3062.9185 3066.0373 3511.9180 3514.6846 3671.9079</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">4.7035 5.2720 2.5977 5.5583 3.0001 1.8423 5.1234 2.4196 1.9323 2.1161 7.7574 4.5515 4.8217 4.2125 3.7778 3.2682 1.3631 2.0561 2.5005 1.2840 4.6810 4.3011 1.4342 1.3293 1.0708 1.1306 1.2679 1.3950 3.2701 4.7913 1.4096 1.2943 4.2043 4.4573 2.4577 2.5400 2.4059 2.5289 2.0736 1.5196 3.5942 1.3405 1.5296 1.2867 1.4204 1.3066 1.5297 1.1403 1.0531 1.5921 1.0853 1.1149 1.6959 1.7536 1.6634 2.1243 1.8338 1.0842 1.0846 1.0758 1.0628 1.0888 1.0969 1.1001 1.3811 3.9762 8.2492 1.0589 1.0588 1.0591 1.0593 1.0611 1.0974 1.1003 1.0602 1.0602 1.0993 1.1014 1.1019 1.1034 1.1035 1.0639 1.0444 1.1044</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.59" size="3">0.000029027 0.000058657 0.000001971</array>
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                        id="a2"
                        x3="5.159689"
                        y3="-1.421831"
                        z3="0.007671"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.228114"
                        y3="-1.437122"
                        z3="-0.035612"/>
                  <atom elementType="N"
                        id="a4"
                        x3="6.314788"
                        y3="0.585614"
                        z3="-0.00358"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.001192"
                        y3="-0.199313"
                        z3="-0.006001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.285454"
                        y3="0.66027"
                        z3="-0.001602"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.295187"
                        y3="0.641519"
                        z3="-0.003967"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.575932"
                        y3="-0.187807"
                        z3="-0.00373"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.573515"
                        y3="-0.225075"
                        z3="-0.009107"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.849016"
                        y3="0.679206"
                        z3="0.000634"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.853722"
                        y3="0.631421"
                        z3="-0.006439"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.139958"
                        y3="-0.156956"
                        z3="0.002147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.127276"
                        y3="-0.191605"
                        z3="-0.016685"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.005881"
                        y3="-0.868913"
                        z3="0.878793"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.007395"
                        y3="-0.862182"
                        z3="-0.895847"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.278137"
                        y3="1.330124"
                        z3="-0.887777"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.276695"
                        y3="1.323237"
                        z3="0.889728"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.297173"
                        y3="1.311324"
                        z3="-0.889824"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.299126"
                        y3="1.304093"
                        z3="0.887294"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.590377"
                        y3="-0.858082"
                        z3="0.876237"/>
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                        id="a21"
                        x3="2.591534"
                        y3="-0.851459"
                        z3="-0.888746"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.575649"
                        y3="-0.887401"
                        z3="-0.895841"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.577118"
                        y3="-0.895363"
                        z3="0.871676"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.856961"
                        y3="1.346412"
                        z3="-0.886024"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.853248"
                        y3="1.342192"
                        z3="0.890521"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.888329"
                        y3="1.295397"
                        z3="0.879788"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.882979"
                        y3="1.307208"
                        z3="-0.884072"/>
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                        id="a28"
                        x3="7.205415"
                        y3="0.088595"
                        z3="-0.00235"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.312158"
                        y3="1.604069"
                        z3="-0.008794"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-7.080711"
                        y3="0.071756"
                        z3="-0.010163"/>
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               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a30" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H17NO3/c10-8(11)6-4-2-1-3-5-7-9(12)13/h12H,1-7,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,4,2,1,3/CRV:8.3,9.3,11.1,13.1/rA:30OO1O1NCCCCCCCC3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s2s4s10;s1s3s11;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s4;s4;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
