<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244668</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-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="0.78882"
                        y3="1.20621"
                        z3="1.08236"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.31132"
                        y3="0.91244"
                        z3="-1.13932"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.37502"
                        y3="-2.16502"
                        z3="0.53956"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.88034"
                        y3="0.58068"
                        z3="0.56022"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.88459"
                        y3="0.75924"
                        z3="0.24379"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.72531"
                        y3="-0.46921"
                        z3="-0.12893"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.40064"
                        y3="0.39759"
                        z3="0.36908"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.21348"
                        y3="-0.11362"
                        z3="-0.25433"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.56784"
                        y3="1.62407"
                        z3="0.72512"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.05449"
                        y3="-1.33278"
                        z3="-0.62568"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.63432"
                        y3="0.88797"
                        z3="0.03059"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.95747"
                        y3="0.08423"
                        z3="-0.32148"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.85972"
                        y3="-1.42981"
                        z3="-0.57562"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.25257"
                        y3="1.19088"
                        z3="1.19491"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.01683"
                        y3="1.54884"
                        z3="-0.52231"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.59226"
                        y3="-1.26423"
                        z3="0.62978"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.36162"
                        y3="-0.90052"
                        z3="-1.08198"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.02753"
                        y3="-0.03737"
                        z3="-0.58321"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.25558"
                        y3="-0.38969"
                        z3="1.13478"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.34841"
                        y3="0.67876"
                        z3="-1.01668"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.58025"
                        y3="0.31691"
                        z3="0.69797"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.51017"
                        y3="2.3562"
                        z3="-0.0990"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8813"
                        y3="2.11211"
                        z3="1.66598"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.74214"
                        y3="-1.7620"
                        z3="-1.58469"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.97473"
                        y3="-2.12414"
                        z3="0.12827"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.11469"
                        y3="-1.07027"
                        z3="-0.71449"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.91555"
                        y3="0.62874"
                        z3="-1.29675"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.93744"
                        y3="0.32465"
                        z3="0.15231"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.01972"
                        y3="0.55043"
                        z3="1.5648"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.52909"
                        y3="-1.73823"
                        z3="-1.40331"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.8277"
                        y3="-1.75315"
                        z3="-0.7996"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.75663"
                        y3="-2.1183"
                        z3="1.29516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" 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 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <formula concise="C9H19NO3"/>
               <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/C9H19NO3/c1-2-3-4-5-8-13-9(12)10-6-7-11/h10-11H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,7,12,13,9,11,4,3,2,1/CRV:9.3,12.1/rA:32OO1ONCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s1s2s4;s4;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s4;s13;s13;s3;/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-632.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=000244668.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">000244668</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">9 11 11 13 32 11 12 29 6 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 26 13 27 28 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.4638 1.3865 1.2139 1.4317 0.9775 1.3883 1.4779 1.0147 1.5345 1.5325 1.1074 1.1081 1.5352 1.107 1.1075 1.5246 1.1114 1.1078 1.5269 1.1078 1.1076 1.1039 1.1053 1.0961 1.0959 1.0958 1.5383 1.1178 1.1147 1.1083 1.1044</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 13 11 11 12 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 1 7 7 22 8 8 8 24 24 25 1 1 2 4 4 4 13 13 27 3 3 3 12 12 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 3 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 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">11 32 12 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 7 22 23 22 23 23 24 25 26 25 26 26 2 4 4 13 27 28 27 28 28 12 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">116.4593 110.4789 120.0584 120.5024 118.7217 111.1891 109.7907 109.7025 110.0916 109.8912 106.0455 111.4382 110.0362 109.9289 109.8071 109.7693 105.7021 110.9882 110.327 110.5496 109.3618 109.8013 105.673 111.644 109.8738 109.9253 109.6734 109.6984 105.8617 109.4873 108.8511 100.4364 112.8133 113.5203 110.9447 111.6213 111.6634 111.181 107.3617 107.3728 107.4071 124.3461 107.9818 127.6557 112.5115 109.2429 108.3434 109.4463 109.7764 107.3822 110.7237 102.793 110.1181 111.0327 112.3971 109.3568</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">11 11 11 9 9 32 32 32 12 12 29 29 11 11 11 29 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 4 4 4 27 27 27 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 3 3 3 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">9 9 9 11 11 13 13 13 11 11 11 11 12 12 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 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">7 22 23 2 4 12 30 31 1 2 1 2 13 27 28 13 27 28 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 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 3 30 31 3 30 31 3 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">77.8712 -45.8686 -162.4179 -1.4036 177.2183 72.8516 -168.5019 -52.0691 174.5432 -6.894 4.3708 -177.0664 -83.2495 38.5119 155.1979 87.0966 -151.142 -34.456 179.9328 57.8805 -58.1369 57.8563 -64.196 179.7866 -58.3035 179.6442 63.6268 179.4072 58.0221 -58.4995 -58.6911 179.9238 63.4022 57.7535 -63.6316 179.8468 179.9785 58.0695 -58.045 -57.8369 -179.7459 64.1396 57.9559 -63.9531 179.9325 169.4379 -69.1841 58.1179 -68.6122 52.7657 -179.9323 46.9099 168.2879 -64.4101 -60.0522 60.1345 -179.9229 61.9722 -177.841 -57.8984 177.8406 -61.9727 57.97 -78.9665 167.5101 44.6529 159.3877 45.8642 -76.9929 41.7667 -71.7568 165.3861</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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6786 NPrTT= 33741 LenC2= 5873 LenP2D= 18936.</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= 168 RedAO= T EigKep= 1.90D-03 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 10 out of a maximum of 169</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00182 0.00229 0.00303 0.00311 0.00322 0.00390 0.00410 0.00698 0.00959 0.01113 0.01840 0.01879 0.03429 0.03479 0.03491 0.03675 0.04147 0.04773 0.04787 0.04809 0.04831 0.04897 0.05111 0.05365 0.05487 0.05552 0.05694 0.05999 0.06655 0.08159 0.08356 0.08396 0.08398 0.09436 0.11717 0.11792 0.12073 0.12206 0.12254 0.12261 0.12723 0.13851 0.13896 0.15694 0.15990 0.16004 0.16029 0.16625 0.21354 0.21674 0.21906 0.21954 0.21993 0.22020 0.22175 0.22864 0.24840 0.24966 0.26996 0.28966 0.29074 0.29515 0.29770 0.29922 0.30672 0.31840 0.32345 0.32475 0.32803 0.32837 0.32846 0.32858 0.32868 0.32875 0.32913 0.32939 0.33139 0.33291 0.33368 0.34105 0.34129 0.34167 0.34252 0.38534 0.42527 0.45175 0.46598 0.49217 0.51826 0.85762</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.48993160D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00193664 0.00000234 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000018 0.00000018</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.81574 2.66008 2.37946 2.77553 1.87366 2.60832 2.78627 1.92752 2.92060 2.92293 2.09839 2.09735 2.92085 2.09793 2.09724 2.89896 2.09147 2.09311 2.91755 2.09600 2.09636 2.08872 2.08457 2.09089 2.09114 2.08914 2.91314 2.09078 2.08628 2.08339 2.09434 2.01595 1.88193 2.11553 2.05236 2.10551 1.96974 1.90484 1.90494 1.91336 1.91008 1.85747 1.97489 1.90900 1.90782 1.90621 1.90712 1.85496 1.94800 1.91310 1.91598 1.90283 1.90629 1.87619 1.97146 1.90509 1.90557 1.91148 1.91178 1.85481 1.94508 1.89618 1.81065 1.93695 1.94926 1.92136 1.93727 1.93804 1.94607 1.87766 1.88104 1.88094 2.18223 1.90812 2.19281 1.95913 1.91013 1.87928 1.90698 1.90852 1.89881 1.95033 1.83564 1.94537 1.91553 1.91394 1.90105 1.51957 -0.61986 -2.66374 0.03877 -3.10947 1.10943 -3.09641 -1.03897 -3.07204 0.06285 -0.07949 3.05540 -1.40033 0.72011 2.78140 1.89482 -2.26792 -0.20663 -3.13632 1.01759 -1.00674 1.01492 -1.11435 -3.13868 -1.00849 -3.13776 1.12109 -3.12875 1.04453 -1.01253 -1.00160 -3.11151 1.11462 1.02950 -1.08041 -3.13746 -3.13832 1.01399 -1.00672 -1.00749 -3.13837 1.12411 1.01489 -1.11599 -3.13669 3.08170 -1.08564 1.06547 -1.08559 1.03025 -3.10183 0.95987 3.07570 -1.05637 -1.04249 1.04536 -3.13995 1.08480 -3.11053 -1.01266 3.11259 -1.08275 1.01513 -1.08190 -3.11126 1.08425 3.07903 1.04968 -1.03800 1.00253 -1.02682 -3.11450</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">-0.00002 0.00000 0.00001 0.00006 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00003 0.00003 0.00000 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">-0.00003 0.00002 0.00006 0.00005 -0.00001 -0.00009 -0.00010 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00003 -0.00002 -0.00009 0.00007 0.00008 -0.00002 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00000 -0.00003 0.00002 -0.00003 0.00008 -0.00003 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00005 0.00003 -0.00012 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00005 -0.00001 0.00007 0.00009 -0.00005 0.00007 -0.00009 -0.00002 -0.00001 -0.00003 0.00004 -0.00005 -0.00003 0.00006 0.00001 -0.00026 -0.00033 -0.00030 -0.00006 -0.00012 0.00113 0.00110 0.00111 -0.00033 -0.00039 0.00047 0.00041 -0.00057 -0.00065 -0.00065 -0.00139 -0.00147 -0.00147 -0.00024 -0.00022 -0.00023 -0.00019 -0.00017 -0.00019 -0.00022 -0.00019 -0.00021 -0.00046 -0.00046 -0.00054 -0.00050 -0.00050 -0.00058 -0.00047 -0.00047 -0.00056 0.00018 0.00015 0.00014 0.00017 0.00014 0.00012 0.00019 0.00016 0.00014 -0.00035 -0.00026 -0.00023 -0.00035 -0.00027 -0.00024 -0.00026 -0.00018 -0.00015 -0.00008 -0.00008 -0.00009 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 0.00051 0.00050 0.00047 0.00057 0.00056 0.00053 0.00065 0.00063 0.00060</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">-0.00001 0.00001 -0.00002 0.00010 0.00000 -0.00002 -0.00001 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00014 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00010 0.00012 0.00004 -0.00019 0.00004 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00004 0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00007 0.00004 -0.00007 0.00006 0.00004 0.00001 0.00006 0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00006 -0.00014 -0.00001 0.00007 -0.00002 0.00003 0.00008 -0.00002 0.00001 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00004 -0.00002 0.00008 -0.00002 0.00010 -0.00005 -0.00009 -0.00004 0.00004 0.00002 0.00007 -0.00011 0.00003 -0.00065 -0.00068 -0.00065 0.00035 0.00038 -0.00038 -0.00029 -0.00022 0.00029 0.00032 0.00008 0.00011 -0.00029 -0.00012 -0.00020 -0.00010 0.00007 -0.00001 -0.00065 -0.00068 -0.00068 -0.00064 -0.00068 -0.00068 -0.00064 -0.00068 -0.00068 -0.00087 -0.00092 -0.00091 -0.00086 -0.00091 -0.00090 -0.00088 -0.00094 -0.00093 -0.00009 -0.00009 -0.00006 -0.00006 -0.00006 -0.00002 -0.00006 -0.00007 -0.00003 -0.00075 -0.00084 -0.00077 -0.00070 -0.00079 -0.00072 -0.00064 -0.00073 -0.00066 -0.00001 0.00001 -0.00002 0.00002 0.00004 0.00001 -0.00003 0.00000 -0.00003 -0.00016 -0.00023 -0.00024 -0.00031 -0.00038 -0.00040 -0.00023 -0.00031 -0.00032</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">-0.00004 0.00003 0.00004 0.00015 -0.00001 -0.00012 -0.00011 0.00001 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00010 0.00004 -0.00002 0.00001 -0.00004 -0.00009 0.00017 0.00021 0.00003 -0.00015 0.00000 0.00000 0.00001 -0.00005 0.00002 0.00002 -0.00005 0.00003 0.00000 0.00002 0.00001 0.00000 -0.00011 0.00004 -0.00010 0.00008 0.00001 0.00009 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00011 -0.00011 -0.00012 0.00008 -0.00002 0.00004 0.00009 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00009 -0.00001 0.00010 0.00006 0.00003 0.00005 0.00001 -0.00007 -0.00010 -0.00007 0.00008 -0.00003 0.00004 -0.00005 0.00004 -0.00091 -0.00100 -0.00095 0.00029 0.00026 0.00075 0.00081 0.00090 -0.00004 -0.00007 0.00055 0.00052 -0.00086 -0.00078 -0.00085 -0.00149 -0.00141 -0.00148 -0.00089 -0.00090 -0.00092 -0.00084 -0.00085 -0.00086 -0.00086 -0.00087 -0.00089 -0.00133 -0.00139 -0.00146 -0.00136 -0.00141 -0.00149 -0.00135 -0.00141 -0.00148 0.00009 0.00006 0.00008 0.00011 0.00008 0.00010 0.00012 0.00009 0.00011 -0.00109 -0.00110 -0.00100 -0.00105 -0.00106 -0.00096 -0.00090 -0.00091 -0.00081 -0.00009 -0.00007 -0.00011 -0.00004 -0.00002 -0.00006 -0.00007 -0.00005 -0.00009 0.00036 0.00027 0.00023 0.00026 0.00018 0.00013 0.00041 0.00033 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.81569 2.66011 2.37951 2.77568 1.87365 2.60821 2.78616 1.92752 2.92058 2.92299 2.09840 2.09735 2.92085 2.09794 2.09722 2.89897 2.09144 2.09310 2.91752 2.09599 2.09637 2.08872 2.08458 2.09088 2.09113 2.08913 2.91324 2.09081 2.08625 2.08340 2.09430 2.01586 1.88211 2.11573 2.05238 2.10535 1.96975 1.90484 1.90495 1.91331 1.91010 1.85749 1.97484 1.90903 1.90782 1.90623 1.90713 1.85496 1.94789 1.91314 1.91588 1.90291 1.90629 1.87628 1.97149 1.90511 1.90554 1.91148 1.91176 1.85479 1.94520 1.89608 1.81052 1.93703 1.94924 1.92140 1.93735 1.93800 1.94606 1.87765 1.88101 1.88094 2.18214 1.90811 2.19291 1.95920 1.91017 1.87933 1.90699 1.90845 1.89872 1.95026 1.83572 1.94534 1.91557 1.91389 1.90109 1.51866 -0.62086 -2.66469 0.03906 -3.10921 1.11018 -3.09560 -1.03808 -3.07208 0.06278 -0.07894 3.05592 -1.40119 0.71934 2.78055 1.89333 -2.26933 -0.20811 -3.13721 1.01669 -1.00766 1.01408 -1.11520 -3.13954 -1.00935 -3.13863 1.12021 -3.13008 1.04314 -1.01399 -1.00296 -3.11293 1.11313 1.02815 -1.08182 -3.13895 -3.13822 1.01405 -1.00664 -1.00738 -3.13829 1.12421 1.01502 -1.11589 -3.13658 3.08061 -1.08674 1.06447 -1.08664 1.02919 -3.10279 0.95896 3.07480 -1.05718 -1.04257 1.04530 -3.14006 1.08476 -3.11055 -1.01272 3.11252 -1.08279 1.01504 -1.08155 -3.11098 1.08448 3.07929 1.04985 -1.03787 1.00295 -1.02649 -3.11422</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">0.000058 0.000010 0.006792 0.001937</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">-9.060449e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 12 12 12 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">9 11 11 13 32 11 12 29 6 7 14 15 8 16 17 9 18 19 10 20 21 22 23 24 25 26 13 27 28 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.49 1.4077 1.2592 1.4687 0.9915 1.3803 1.4744 1.02 1.5455 1.5467 1.1104 1.1099 1.5456 1.1102 1.1098 1.5341 1.1068 1.1076 1.5439 1.1092 1.1093 1.1053 1.1031 1.1065 1.1066 1.1055 1.5416 1.1064 1.104 1.1025 1.1083</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 13 11 11 12 6 6 6 7 7 14 5 5 5 8 8 16 5 5 5 9 9 18 6 6 6 10 10 20 1 1 1 7 7 22 8 8 8 24 24 25 1 1 2 4 4 4 13 13 27 3 3 3 12 12 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 3 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 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">11 32 12 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 7 22 23 22 23 23 24 25 26 25 26 26 2 4 4 13 27 28 27 28 28 12 30 31 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">115.5057 107.8269 121.2108 117.5914 120.6366 112.858 109.1393 109.1451 109.6274 109.4397 106.4255 113.1526 109.3777 109.31 109.2178 109.27 106.2815 111.6123 109.6126 109.7773 109.0239 109.2222 107.4977 112.9562 109.1536 109.1808 109.5199 109.5368 106.2726 111.4451 108.6433 103.7423 110.979 111.6843 110.0857 110.9972 111.0413 111.5016 107.5821 107.7754 107.7701 125.0327 109.3275 125.6386 112.2501 109.4425 107.6748 109.2617 109.3502 108.794 111.7456 105.1745 111.4617 109.7518 109.6607 108.9221</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">11 11 11 9 9 32 32 32 12 12 29 29 11 11 11 29 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 4 4 4 27 27 27 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 3 3 3 4 4 4 4 4 4 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 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">9 9 9 11 11 13 13 13 11 11 11 11 12 12 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 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">7 22 23 2 4 12 30 31 1 2 1 2 13 27 28 13 27 28 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 1 22 23 1 22 23 1 22 23 24 25 26 24 25 26 24 25 26 3 30 31 3 30 31 3 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">87.0651 -35.5152 -152.621 2.2213 -178.1596 63.5658 -177.4111 -59.5288 -176.0151 3.6012 -4.5547 175.0616 -80.2331 41.2595 159.3624 108.5651 -129.9422 -11.8393 -179.6981 58.3037 -57.682 58.1507 -63.8475 -179.8332 -57.7823 -179.7805 64.2339 -179.2641 59.8469 -58.0136 -57.3876 -178.2765 63.863 58.9862 -61.9028 -179.7633 -179.8124 58.0972 -57.6808 -57.7248 -179.8152 64.4068 58.1491 -63.9413 -179.7193 176.5687 -62.2027 61.0469 -62.1997 59.0289 -177.7215 54.9963 176.2249 -60.5255 -59.73 59.8949 -179.9059 62.1546 -178.2205 -58.0213 178.3383 -62.0368 58.1624 -61.9885 -178.2618 62.1229 176.4155 60.1421 -59.4731 57.4409 -58.8324</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="0.788816"
                                 y3="1.206206"
                                 z3="1.082363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.31132"
                                 y3="0.912443"
                                 z3="-1.139319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.375022"
                                 y3="-2.165017"
                                 z3="0.539557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.880344"
                                 y3="0.580678"
                                 z3="0.560223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.884594"
                                 y3="0.75924"
                                 z3="0.24379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.725313"
                                 y3="-0.469213"
                                 z3="-0.128926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.400641"
                                 y3="0.397594"
                                 z3="0.369078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.213484"
                                 y3="-0.113621"
                                 z3="-0.254333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.56784"
                                 y3="1.624066"
                                 z3="0.72512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.054493"
                                 y3="-1.33278"
                                 z3="-0.625675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.634321"
                                 y3="0.887971"
                                 z3="0.030591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.95747"
                                 y3="0.08423"
                                 z3="-0.32148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.859716"
                                 y3="-1.429812"
                                 z3="-0.575624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.252571"
                                 y3="1.190877"
                                 z3="1.19491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.016834"
                                 y3="1.548838"
                                 z3="-0.522311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.592258"
                                 y3="-1.264233"
                                 z3="0.629783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.361619"
                                 y3="-0.900521"
                                 z3="-1.081981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.027525"
                                 y3="-0.037368"
                                 z3="-0.583209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.255581"
                                 y3="-0.389687"
                                 z3="1.134778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.348405"
                                 y3="0.678755"
                                 z3="-1.016676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.580249"
                                 y3="0.316906"
                                 z3="0.697969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.510167"
                                 y3="2.356201"
                                 z3="-0.098998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.8813"
                                 y3="2.112111"
                                 z3="1.665977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.742142"
                                 y3="-1.761996"
                                 z3="-1.584689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.97473"
                                 y3="-2.124141"
                                 z3="0.128268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.114692"
                                 y3="-1.070266"
                                 z3="-0.714492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.91555"
                                 y3="0.628744"
                                 z3="-1.296749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.937443"
                                 y3="0.32465"
                                 z3="0.152306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.019718"
                                 y3="0.550429"
                                 z3="1.5648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.529088"
                                 y3="-1.738234"
                                 z3="-1.40331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.8277"
                                 y3="-1.75315"
                                 z3="-0.799601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.756629"
                                 y3="-2.118301"
                                 z3="1.295158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" 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 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C9H19NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19NO3/c1-2-3-4-5-8-13-9(12)10-6-7-11/h10-11H,2-8H2,1H3">
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                             dictRef="g:totaloccup"
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7020 1.1589 1.1485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.3704 -2.2178 2.5882 4.7020 1.1589 1.1485</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.3250 9.6445 3.7856 -8.3291 49.2564 -6.1327 30.3678 -10.9377 -0.5286 4.7070</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6427.7255 -767.5001 -301.4267 269.7513 -153.7448 88.1046 -61.9557 -55.5864 -56.9495 -1303.1638 -1006.3460 -159.5982 7.2234 -39.0141 -16.2233</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.840792"
                                 y3="1.147786"
                                 z3="1.154429">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.481158"
                                 y3="0.905025"
                                 z3="-1.111162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.056506"
                                 y3="-2.29678"
                                 z3="0.253707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="2.951099"
                                 y3="0.455453"
                                 z3="0.664534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.877801"
                                 y3="0.714889"
                                 z3="0.168428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.81717"
                                 y3="-0.500762"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.431809"
                                 y3="0.309979"
                                 z3="0.539357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-5.262445"
                                 y3="-0.104174"
                                 z3="-0.378149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.529258"
                                 y3="1.537629"
                                 z3="0.717215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.197934"
                                 y3="-1.321562"
                                 z3="-0.540813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.836572"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.190196">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.046954"
                                 y3="-1.263517"
                                 z3="-0.790083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.28917"
                                 y3="1.387197"
                                 z3="0.950614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.867147"
                                 y3="1.300137"
                                 z3="-0.774538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.833795"
                                 y3="-1.086893"
                                 z3="0.942604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.40701"
                                 y3="-1.176265"
                                 z3="-0.779279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.011098"
                                 y3="-0.334955"
                                 z3="-0.255613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.436385"
                                 y3="-0.278305"
                                 z3="1.477831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.244918"
                                 y3="0.47845"
                                 z3="-1.321793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.669158"
                                 y3="0.574999"
                                 z3="0.3990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.449956"
                                 y3="2.110306"
                                 z3="-0.224833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.887198"
                                 y3="2.192406"
                                 z3="1.529616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.829982"
                                 y3="-2.001329"
                                 z3="-1.332496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.258946"
                                 y3="-1.904003"
                                 z3="0.398104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.223575"
                                 y3="-1.011006"
                                 z3="-0.812467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.170015"
                                 y3="0.895711"
                                 z3="-1.010113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.020831"
                                 y3="0.245737"
                                 z3="0.43336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.052587"
                                 y3="0.517152"
                                 z3="1.677592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.948711"
                                 y3="-1.45561"
                                 z3="-1.394569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.153345"
                                 y3="-1.351597"
                                 z3="-1.439681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.235192"
                                 y3="-2.186016"
                                 z3="0.79799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" 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 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C9H19NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19NO3/c1-2-3-4-5-8-13-9(12)10-6-7-11/h10-11H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,7,12,13,9,11,4,3,2,1/CRV:9.3,12.1/rA:32OO1ONCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s1s2s4;s4;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s4;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.366835 0.000000 4.797620 4.329763 0.000000 2.274362 2.348603 2.994243 0.000000 3.871373 4.546869 7.560558 5.855724 0.000000 5.074173 5.593121 8.079905 6.867717 1.545516 0.000000 2.498990 3.400539 6.082630 4.387108 1.546750 2.576480 0.000000 6.416050 6.857985 9.594249 8.298354 2.579949 1.545650 3.960696 0.000000 1.490024 2.790147 5.995563 3.645102 2.548278 3.934453 1.534066 5.128196 0.000000 7.649522 8.015699 10.331304 9.397630 3.958969 2.575681 5.152149 1.543902 6.472364 0.000000 1.407655 1.259157 3.897855 1.380265 4.621620 5.718952 3.244522 7.084737 2.451119 8.254355 0.000000 3.675555 2.888653 2.492258 1.474428 7.023662 7.960813 5.596049 9.382222 4.929298 10.423314 2.487610 0.000000 4.458137 3.374756 1.468749 2.504329 7.265333 7.940424 5.853216 9.390350 5.573158 10.248084 3.247994 1.541569 0.000000 4.141913 5.219142 8.247202 6.315929 1.110423 2.178763 2.186167 2.807777 2.773846 4.245308 5.129064 7.591540 7.992186 0.000000 4.182456 4.379176 7.869694 6.052802 1.109871 2.178430 2.183330 2.804758 2.783425 4.245242 4.717701 7.098854 7.374101 1.778154 0.000000 5.185597 6.036092 8.012194 6.963543 2.181672 1.110177 2.807738 2.179717 4.225977 2.800848 5.955444 8.123906 8.070911 2.533338 3.095303 0.000000 5.213853 5.323166 7.617525 6.721060 2.180522 1.109809 2.801632 2.180120 4.229204 2.804859 5.600877 7.660905 7.454482 3.094795 2.534569 1.776237 0.000000 2.759753 2.912191 5.457910 4.143721 2.183246 2.822556 1.106758 4.259369 2.164518 5.287532 3.015282 5.149188 5.170278 3.100065 2.527396 3.157333 2.592763 0.000000 2.706262 4.076176 5.978676 4.522153 2.186013 2.811026 1.107625 4.256022 2.167725 5.275951 3.632046 5.812081 6.015071 2.546502 3.100279 2.586089 3.127978 1.785751 0.000000 6.604207 6.742879 9.833646 8.433310 2.807117 2.178125 4.246417 1.109154 5.245651 2.181334 7.142818 9.432942 9.468688 3.132827 2.574578 3.093390 2.531859 4.441125 4.787014 0.000000 6.578617 7.315498 10.141833 8.625174 2.804355 2.178621 4.247948 1.109347 5.238939 2.181696 7.421015 9.810195 9.959764 2.574546 3.123184 2.534946 3.093959 4.791039 4.450660 1.774945 0.000000 2.120104 2.442844 6.321362 3.885446 2.827768 4.266886 2.188424 5.299762 1.105306 6.702001 2.558306 4.965603 5.650168 3.156849 2.607942 4.799516 4.455685 2.509010 3.094765 5.182464 5.475984 0.000000 2.053763 3.773614 6.798599 4.300918 2.828142 4.263553 2.195620 5.296851 1.103109 6.696161 3.277368 5.667815 6.455251 2.598668 3.166302 4.447563 4.798791 3.096764 2.531541 5.482509 5.173146 1.809975 0.000000 7.784661 7.870746 10.017284 9.334414 4.283222 2.842258 5.309417 2.198198 6.695014 1.106451 8.215477 10.239307 9.919297 4.811489 4.470950 3.161809 2.618697 5.211345 5.492764 2.547886 3.108281 6.861279 7.085917 0.000000 7.764775 8.371244 10.323937 9.511201 4.282930 2.844277 5.312525 2.198856 6.691486 1.106582 8.461862 10.591974 10.393921 4.467307 4.811019 2.616392 3.170075 5.516264 5.202481 3.108438 2.548196 7.088519 6.849567 1.785626 0.000000 8.576892 8.918114 11.403078 10.385376 4.777722 3.538913 6.092371 2.203862 7.324571 1.105523 9.201164 11.414658 11.273380 4.933495 4.931662 3.817938 3.820286 6.273914 6.266889 2.528434 2.529679 7.481298 7.476422 1.786973 1.787019 0.000000 3.979009 2.690771 3.435422 2.117551 7.147962 8.171010 5.841606 9.506337 5.047662 10.612771 2.678323 1.106391 2.173895 7.728224 7.052709 8.473771 7.858605 5.378452 6.244990 9.429327 9.944736 4.841079 5.805776 10.416176 10.889660 11.553724 0.000000 4.336630 3.917843 2.725177 2.093134 7.916986 8.880056 6.453830 10.321179 5.705528 11.369526 3.346506 1.104009 2.173269 8.403963 8.049284 8.968814 8.632559 6.098857 6.562101 10.417308 10.695113 5.817160 6.316336 11.220860 11.482856 12.371619 1.797211 0.000000 2.358694 3.224436 3.309610 1.019997 6.122596 7.144531 4.631232 8.587891 3.846208 9.688876 2.061472 2.178783 3.201401 6.442310 6.455173 7.108827 7.115495 4.580055 4.563280 8.823060 8.815156 4.292455 4.283722 9.710995 9.705861 10.683406 2.935253 2.344304 0.000000 5.490907 4.204384 2.054364 3.447103 8.270932 8.927317 6.896985 10.350227 6.589936 11.180097 4.222282 2.177296 1.102483 9.024640 8.310609 9.095644 8.383000 6.170285 7.099731 10.375738 10.958075 6.574926 7.477748 10.792678 11.358975 12.194305 2.506568 2.498221 4.114031 0.000000 4.280681 2.827805 2.139307 2.781016 6.575036 7.168293 5.263180 8.573706 5.153775 9.394428 3.034625 2.180446 1.108275 7.397331 6.612143 7.386844 6.595842 4.447265 5.543415 8.596149 9.215697 5.142413 6.140250 9.007431 9.605927 10.401436 2.503705 3.089864 3.635900 1.798942 0.000000 4.120005 4.034357 0.991499 2.660052 6.795608 7.294712 5.298847 8.827639 5.295578 9.566794 3.439059 2.688767 2.007969 7.440326 7.201712 7.155387 6.901176 4.750525 5.091677 9.138114 9.331123 5.751945 6.058049 9.313993 9.506740 10.647067 3.693261 3.038895 2.848537 2.876970 2.389587 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5084794 0.2126624 0.1978400</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= 163 163 163 163 163 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6786 NPrTT= 33741 LenC2= 5829 LenP2D= 18807.</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= 168 RedAO= T EigKep= 2.04D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 162 162 162 162 162 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-633.608482475023</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.603219116433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005263358590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.867448010825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.264228894391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.856313510207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.011134500618</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.952176027249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095862517042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972188536139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020012508890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972721167710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000532631570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972787823586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066655876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972790181090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002357504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972678338641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000111842449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972678388339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972678464764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972678482433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972678492901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972678493389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972678493419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.972678493425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-633.972678493</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">6.313482587958e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.087885332659e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.019182831090e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288928.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105302 IEndB=      105302 NGot=   939524096 MDV=   838648489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648489 LenY=   838619824</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=  14196 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">-4.78151066e-01 2.13006508e-01 7.26332258e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008082845 0.001683572 0.015713019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010927258 0.000135644 -0.063865244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014300559 -0.016654129 0.015715459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007140813 -0.005969907 -0.014216960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001349756 -0.002962970 -0.000960167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002599994 0.004220185 -0.000193616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000480248 0.000266544 -0.004315220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000820826 -0.000355750 -0.000300095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002112890 -0.000690155 0.006945715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006206129 -0.000394572 -0.001146860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023673483 -0.001038491 0.058179791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001325608 0.009264940 -0.008763301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006621631 0.003043204 -0.012899877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000539772 -0.000307552 0.001704080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000149847 0.000051921 -0.001349293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222080 -0.000389861 0.002204233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000238376 0.000722613 -0.001592939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001586981 0.003400274 0.001705968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000960232 0.002386902 0.002789606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001008295 0.000416251 -0.000869666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000653807 0.000052077 0.001394622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003265711 0.000342064 -0.001265565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007418352 0.000625936 -0.004156823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002698474 -0.001936852 -0.005768816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001173108 -0.004389196 0.005144868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006870621 0.000780660 -0.000737862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002423551 -0.002282814 0.007470670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005039991 -0.003804143 -0.002795406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004003272 0.003834206 0.004307597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004338409 0.004898741 -0.001543569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003312712 0.004765323 -0.005122218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006562442 0.000285337 0.008587871</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063865244</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010542599</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">-633.983390611647</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983448378108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057766462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983447854714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000523395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983450504076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002649362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983450098730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000405346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983450715959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000617229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983450740786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983450742989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983450743078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983450743092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-633.983450743</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.308703901357e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.072887659359e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.011967044055e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288928.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105302 IEndB=      105302 NGot=   939524096 MDV=   838648489</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648489 LenY=   838619824</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.797627 -18.757107 -18.746332 -14.035649 -10.044823 -9.950545 -9.942888 -9.942699 -9.895509 -9.895094 -9.889710 -9.889527 -9.880128 -1.004528 -0.926344 -0.923177 -0.854833 -0.731891 -0.701763 -0.682569 -0.642423 -0.597777 -0.568888 -0.537031 -0.529929 -0.515519 -0.488447 -0.451143 -0.447069 -0.426926 -0.417515 -0.405178 -0.392986 -0.389915 -0.372788 -0.365527 -0.359206 -0.352545 -0.345371 -0.344239 -0.326326 -0.310087 -0.300784 -0.286851 -0.286246 -0.280385 -0.276525 -0.276242 -0.244342 -0.235652 -0.229905 -0.211253 -0.009553 0.033572 0.054055 0.069004 0.084591 0.088649 0.097577 0.107312 0.108661 0.113904 0.124474 0.134699 0.141920 0.145870 0.150001 0.153464 0.161555 0.168706 0.172252 0.178026 0.180824 0.188197 0.190665 0.199030 0.201450 0.210753 0.216418 0.227906 0.238518 0.245102 0.251371 0.262235 0.268119 0.274743 0.278714 0.297737 0.302280 0.304369 0.310390 0.322230 0.324475 0.339257 0.343905 0.349870 0.354408 0.374246 0.385731 0.391700 0.412781 0.417116 0.437727 0.442982 0.476935 0.481748 0.491515 0.508493 0.521664 0.534436 0.558230 0.601374 0.616177 0.651771 0.668177 0.682423 0.729927 0.768178 0.788473 0.808969 0.817250 0.835397 0.862672 0.870564 0.880977 0.891854 0.893673 0.929731 0.949906 0.979829 0.981161 0.994855 1.000114 1.002118 1.020689 1.061033 1.079427 1.083604 1.099249 1.105283 1.120602 1.142539 1.153808 1.160149 1.176115 1.182028 1.212874 1.257325 1.296891 1.362017 1.429904 1.478296 1.611760 1.690523 1.736451 22.360146 22.469135 22.482772 22.550006 22.595538 22.598576 22.640287 22.667442 22.677077 31.474580 41.474079 41.520858 41.541245</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.116351 29.119289 29.117702 22.046102 15.959396 15.958987 15.959084 15.959334 15.957390 15.958168 15.959211 15.958067 15.957733 2.410052 2.589275 2.690980 2.078404 1.367152 1.474832 1.566078 1.542642 1.605608 1.587252 1.593612 1.402343 1.193335 1.585042 1.343812 1.507746 1.041745 1.280631 1.262168 1.343389 1.822531 1.302150 1.307059 1.365007 1.412807 1.286789 1.260355 1.457213 1.204505 1.576209 1.218219 1.285596 1.512930 1.582446 1.460824 2.260248 2.099086 2.372632 2.155680 2.381210 1.705788 1.923322 1.357160 1.099926 1.189414 1.225749 1.456043 1.089975 1.199806 1.698358 1.508860 1.197930 1.333352 1.126667 0.861030 1.120853 1.584101 1.214979 0.851457 1.393976 1.259189 1.202687 1.528274 1.462589 1.363529 1.646342 1.441047 1.621412 1.479633 1.517821 1.833027 1.192624 1.289397 1.304040 1.778093 1.382907 1.073605 1.413562 1.421374 2.275798 1.957063 1.474167 2.364095 1.696359 1.566602 2.066731 2.012748 2.164786 1.623068 2.339749 2.143422 2.006158 2.546364 2.663736 2.080442 2.216162 2.506015 2.113309 2.374984 1.773234 2.304310 2.316908 2.303693 2.633228 2.601142 2.747073 2.833575 2.552091 2.901273 2.927510 3.087467 2.695516 2.927211 2.789908 3.000213 3.066896 2.899809 2.752537 2.455678 3.049092 2.854837 2.982332 2.752251 2.525724 2.569603 2.674748 2.653185 2.670717 2.697948 2.585834 2.604623 2.906354 2.650640 2.705721 2.927769 2.782581 2.877660 3.543784 2.946745 4.839242 5.075510 5.072639 57.395556 57.410449 57.412741 57.408933 57.382183 57.403875 57.392783 57.379982 57.370682 80.073770 105.852915 105.846643 105.844872</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.308703901357D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1409S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T06:11:38.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.285924 -0.247590 -0.429839 -0.395420 -0.380089 -0.356393 -0.376214 -0.357242 -0.329501 -0.708181 0.283514 -0.386850 -0.311733 0.192759 0.199839 0.192101 0.198142 0.243194 0.205072 0.198358 0.196171 0.229962 0.220027 0.214666 0.213004 0.218921 0.231886 0.237509 0.319412 0.217995 0.218572 0.333872</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.95054 -9.94289 -9.94270 -9.89551 -9.89509 -9.88971 -9.88953 -9.88013 -1.00453 -0.92634 -0.92318 -0.85483 -0.73189 -0.70176 -0.68257 -0.64242 -0.59778 -0.56889 -0.53703 -0.52993 -0.51552 -0.48845 -0.45114 -0.44707 -0.42693 -0.41751 -0.40518 -0.39299 -0.38992 -0.37279 -0.36553 -0.35921 -0.35255 -0.34537 -0.34424 -0.32633 -0.31009 -0.30078 -0.28685 -0.28625 -0.28039 -0.27652 -0.27624 -0.24434 -0.23565 -0.22991 -0.21125</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.00955 0.03357 0.05406 0.06900 0.08459 0.08865 0.09758 0.10731 0.10866 0.11390 0.12447 0.13470 0.14192 0.14587 0.15000 0.15346 0.16155 0.16871 0.17225 0.17803 0.18082 0.18820 0.19067 0.19903 0.20145 0.21075 0.21642 0.22791 0.23852 0.24510 0.25137 0.26224 0.26812 0.27474 0.27871 0.29774 0.30228 0.30437 0.31039 0.32223 0.32447 0.33926 0.34390 0.34987 0.35441 0.37425 0.38573 0.39170 0.41278 0.41712 0.43773 0.44298 0.47694 0.48175 0.49151 0.50849 0.52166 0.53444 0.55823 0.60137 0.61618 0.65177 0.66818 0.68242 0.72993 0.76818 0.78847 0.80897 0.81725 0.83540 0.86267 0.87056 0.88098 0.89185 0.89367 0.92973 0.94991 0.97983 0.98116 0.99486 1.00011 1.00212 1.02069 1.06103 1.07943 1.08360 1.09925 1.10528 1.12060 1.14254 1.15381 1.16015 1.17611 1.18203 1.21287 1.25732 1.29689 1.36202 1.42990 1.47830 1.61176 1.69052 1.73645 22.36015 22.46914 22.48277 22.55001 22.59554 22.59858 22.64029 22.66744 22.67708 31.47458 41.47408 41.52086 41.54125</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="168">-18.79763 -18.75711 -18.74633 -14.03565 -10.04482 -9.95054 -9.94289 -9.94270 -9.89551 -9.89509 -9.88971 -9.88953 -9.88013 -1.00453 -0.92634 -0.92318 -0.85483 -0.73189 -0.70176 -0.68257 -0.64242 -0.59778 -0.56889 -0.53703 -0.52993 -0.51552 -0.48845 -0.45114 -0.44707 -0.42693 -0.41751 -0.40518 -0.39299 -0.38992 -0.37279 -0.36553 -0.35921 -0.35255 -0.34537 -0.34424 -0.32633 -0.31009 -0.30078 -0.28685 -0.28625 -0.28039 -0.27652 -0.27624 -0.24434 -0.23565 -0.22991 -0.21125 -0.00955 0.03357 0.05406 0.06900 0.08459 0.08865 0.09758 0.10731 0.10866 0.11390 0.12447 0.13470 0.14192 0.14587 0.15000 0.15346 0.16155 0.16871 0.17225 0.17803 0.18082 0.18820 0.19067 0.19903 0.20145 0.21075 0.21642 0.22791 0.23852 0.24510 0.25137 0.26224 0.26812 0.27474 0.27871 0.29774 0.30228 0.30437 0.31039 0.32223 0.32447 0.33926 0.34390 0.34987 0.35441 0.37425 0.38573 0.39170 0.41278 0.41712 0.43773 0.44298 0.47694 0.48175 0.49151 0.50849 0.52166 0.53444 0.55823 0.60137 0.61618 0.65177 0.66818 0.68242 0.72993 0.76818 0.78847 0.80897 0.81725 0.83540 0.86267 0.87056 0.88098 0.89185 0.89367 0.92973 0.94991 0.97983 0.98116 0.99486 1.00011 1.00212 1.02069 1.06103 1.07943 1.08360 1.09925 1.10528 1.12060 1.14254 1.15381 1.16015 1.17611 1.18203 1.21287 1.25732 1.29689 1.36202 1.42990 1.47830 1.61176 1.69052 1.73645 22.36015 22.46914 22.48277 22.55001 22.59554 22.59858 22.64029 22.66744 22.67708 31.47458 41.47408 41.52086 41.54125</array>
                        <matrix cols="168"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="168">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.13237 0.85935 0.94701 0.89190 1.00699 1.26154 1.15397 0.22465 0.45989 0.36133 1.13251 0.85920 0.97214 0.85373 1.25700 1.09477 1.03304 0.42862 0.41507 0.23922 1.13237 0.85949 0.94797 0.90664 1.15117 1.18072 1.09991 0.38090 0.45162 0.33559 1.15911 0.83125 0.81956 0.70211 0.96210 1.18047 0.98072 0.11777 0.48100 0.16548 1.17430 0.81425 0.72311 0.62318 0.85659 0.88157 0.91527 0.06080 0.13436 0.17755 1.17432 0.81424 0.72528 0.61243 0.86361 0.87262 0.91345 0.05491 0.12792 0.19272 1.17428 0.81422 0.72657 0.60847 0.86493 0.87377 0.92811 0.07231 0.11712 0.19350 1.17431 0.81429 0.72466 0.60676 0.85827 0.87726 0.91391 0.07350 0.12174 0.18934 1.17445 0.81412 0.74751 0.62840 0.69398 0.91323 0.96536 0.03306 0.13616 0.20527 1.17426 0.81436 0.72493 0.68470 0.90015 0.88305 0.91606 0.19741 0.16842 0.23111 1.17453 0.81436 0.80113 0.13570 0.83936 0.78347 0.84365 0.07083 0.15565 0.08706 1.17433 0.81427 0.73690 0.60836 0.82314 0.91630 0.89545 0.12096 0.10924 0.17271 1.17443 0.81429 0.74736 0.59026 0.97691 0.78821 0.81650 0.24731 0.06635 0.08695 0.51331 0.30069 0.51278 0.29026 0.51329 0.29820 0.51321 0.29285 0.51157 0.26084 0.51222 0.28384 0.51397 0.28909 0.51411 0.29169 0.50988 0.25632 0.51606 0.26381 0.51079 0.27787 0.51083 0.27951 0.51127 0.27239 0.50835 0.25652 0.51267 0.25873 0.48998 0.18093 0.51595 0.26293 0.51225 0.25849 0.48812 0.17246</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.299025 -0.285300 -0.446373 -0.399565 -0.360964 -0.351499 -0.373279 -0.354025 -0.311529 -0.694456 0.294259 -0.371659 -0.308559 0.185995 0.196961 0.188511 0.193936 0.227587 0.203941 0.196943 0.194198 0.233806 0.220127 0.211344 0.209653 0.216337 0.235138 0.228599 0.329090 0.221118 0.229266 0.339425</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">-4.05382818e-01 5.29995991e-01 6.80064956e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.0304 1.3471 1.7286</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4216</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-76.9528 -86.9031 -80.6012</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.3772 1.0436 1.9558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.5329 -5.4174 0.8845 7.3772 1.0436 1.9558</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">64.3371 21.3200 -0.1422 -15.2589 54.8076 -6.5986 25.7379 -6.7988 -0.3283 6.0812</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6306.7190 -762.8223 -316.6896 221.5229 -111.8302 85.4557 -68.2462 -31.4699 -61.9489 -1347.3874 -1047.5377 -161.7839 13.6328 -26.3769 -13.8814</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">-633.9834507</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.269E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.7E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.3701177,-4.0276853,0.6575676,5.4847316,0.7758901,1.4540759</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H19N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4053828 0.529996 0.680065</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.84079178"
                        y3="1.14778598"
                        z3="1.1544295">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001123 0.000026497 0.000005880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000015531 -0.000002796 -0.000007373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000024475 -0.000023741 0.000045102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000060942 -0.000011616 -0.000038614</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000021742 0.000005316 -0.000005631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005977 0.000008722 -0.000000702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000033323 -0.000014458 0.000003018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001889 -0.000003197 0.000000000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012502 -0.000015042 -0.000015532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009785 0.000019663 -0.000006945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000045970 -0.000006243 0.000024295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008887 0.000026281 0.000051447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000021583 -0.000022195 -0.000068481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000041 0.000000946 0.000004606</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006245 0.000005213 0.000003715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001446 -0.000001154 -0.000002636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000005031 0.000008121 -0.000000016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000008289 -0.000000820 0.000002356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005507 0.000004779 -0.000001257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001516 0.000007465 0.000001189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000938 0.000009472 0.000001307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000020197 -0.000001647 0.000003967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000007893 -0.000002714 0.000007788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010756 0.000005991 -0.000000099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002254 0.000008154 -0.000002311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001763 0.000008258 -0.000002927</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012175 0.000003818 -0.000005968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000005430 -0.000007043 -0.000012372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000018289 -0.000017398 0.000003719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002144 -0.000006379 -0.000006906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004942 0.000007249 0.000014306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000978 -0.000019501 0.000005077</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.48115755"
                        y3="0.90502475"
                        z3="-1.11116206"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.0565061"
                        y3="-2.29678032"
                        z3="0.25370713"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.95109911"
                        y3="0.45545266"
                        z3="0.66453362"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.87780089"
                        y3="0.71488905"
                        z3="0.1684279"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.81716999"
                        y3="-0.50076187"
                        z3="-0.00008715"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43180874"
                        y3="0.30997857"
                        z3="0.53935684"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.26244497"
                        y3="-0.10417401"
                        z3="-0.37814909"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.52925839"
                        y3="1.53762936"
                        z3="0.71721455"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.19793381"
                        y3="-1.32156242"
                        z3="-0.54081272"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.74194989"
                        y3="0.83657214"
                        z3="0.11878828"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.11431481"
                        y3="0.15494502"
                        z3="-0.19019613"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.04695414"
                        y3="-1.26351672"
                        z3="-0.79008317"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.28917034"
                        y3="1.3871974"
                        z3="0.95061381"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.86714715"
                        y3="1.30013719"
                        z3="-0.77453823"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.83379464"
                        y3="-1.08689314"
                        z3="0.94260422"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.40700984"
                        y3="-1.176265"
                        z3="-0.77927949"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.01109822"
                        y3="-0.33495537"
                        z3="-0.25561266"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.43638459"
                        y3="-0.27830497"
                        z3="1.47783143"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.24491752"
                        y3="0.47845019"
                        z3="-1.3217933"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.66915786"
                        y3="0.57499923"
                        z3="0.39899952"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.44995635"
                        y3="2.1103065"
                        z3="-0.22483252"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.88719785"
                        y3="2.19240607"
                        z3="1.52961592"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.82998215"
                        y3="-2.00132939"
                        z3="-1.33249576"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.25894638"
                        y3="-1.90400289"
                        z3="0.39810427"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.2235752"
                        y3="-1.01100603"
                        z3="-0.81246731"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.17001482"
                        y3="0.89571099"
                        z3="-1.01011291"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.02083057"
                        y3="0.24573705"
                        z3="0.43336026"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.05258694"
                        y3="0.51715236"
                        z3="1.67759242"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.94871097"
                        y3="-1.45560993"
                        z3="-1.3945687"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.15334504"
                        y3="-1.35159725"
                        z3="-1.43968079"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.23519214"
                        y3="-2.18601623"
                        z3="0.79799034"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" 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 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H19NO3/c1-2-3-4-5-8-13-9(12)10-6-7-11/h10-11H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,7,12,13,9,11,4,3,2,1/CRV:9.3,12.1/rA:32OO1ONCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s1s2s4;s4;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s4;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000244668</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Jan-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H19NO3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.84079"
                        y3="1.14779"
                        z3="1.15443"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.48116"
                        y3="0.90503"
                        z3="-1.11116"/>
                  <atom elementType="O"
                        id="a3"
                        x3="4.05651"
                        y3="-2.29678"
                        z3="0.25371"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.9511"
                        y3="0.45545"
                        z3="0.66453"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8778"
                        y3="0.71489"
                        z3="0.16843"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.81717"
                        y3="-0.50076"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.43181"
                        y3="0.30998"
                        z3="0.53936"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-5.26245"
                        y3="-0.10417"
                        z3="-0.37815"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.52926"
                        y3="1.53763"
                        z3="0.71722"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-6.19793"
                        y3="-1.32156"
                        z3="-0.54081"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.74195"
                        y3="0.83657"
                        z3="0.11879"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.11432"
                        y3="0.15495"
                        z3="-0.1902"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.04695"
                        y3="-1.26352"
                        z3="-0.79008"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.28917"
                        y3="1.3872"
                        z3="0.95061"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.86715"
                        y3="1.30014"
                        z3="-0.77454"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.8338"
                        y3="-1.08689"
                        z3="0.9426"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.40701"
                        y3="-1.17627"
                        z3="-0.77928"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.0111"
                        y3="-0.33496"
                        z3="-0.25561"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.43639"
                        y3="-0.27831"
                        z3="1.47783"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.24492"
                        y3="0.47845"
                        z3="-1.32179"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.66916"
                        y3="0.5750"
                        z3="0.3990"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.44996"
                        y3="2.11031"
                        z3="-0.22483"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.8872"
                        y3="2.19241"
                        z3="1.52962"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.82998"
                        y3="-2.00133"
                        z3="-1.3325"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.25895"
                        y3="-1.9040"
                        z3="0.3981"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-7.22358"
                        y3="-1.01101"
                        z3="-0.81247"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.17002"
                        y3="0.89571"
                        z3="-1.01011"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.02083"
                        y3="0.24574"
                        z3="0.43336"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.05259"
                        y3="0.51715"
                        z3="1.67759"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.94871"
                        y3="-1.45561"
                        z3="-1.39457"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.15334"
                        y3="-1.3516"
                        z3="-1.43968"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.23519"
                        y3="-2.18602"
                        z3="0.79799"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a32" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" 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 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <formula concise="C9H19NO3"/>
               <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/C9H19NO3/c1-2-3-4-5-8-13-9(12)10-6-7-11/h10-11H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,7,12,13,9,11,4,3,2,1/CRV:9.3,12.1/rA:32OO1ONCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s1s2s4;s4;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s4;s13;s13;s3;/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-1264.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=000244668-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">000244668</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000241 0.000066 0.061009 0.030487</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.164481e-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">796.0668097215</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">388</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.840792"
                                 y3="1.147786"
                                 z3="1.154429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.481158"
                                 y3="0.905025"
                                 z3="-1.111162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.056506"
                                 y3="-2.29678"
                                 z3="0.253707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.951099"
                                 y3="0.455453"
                                 z3="0.664534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.877801"
                                 y3="0.714889"
                                 z3="0.168428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.81717"
                                 y3="-0.500762"
                                 z3="-0.000087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.431809"
                                 y3="0.309979"
                                 z3="0.539357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.262445"
                                 y3="-0.104174"
                                 z3="-0.378149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.529258"
                                 y3="1.537629"
                                 z3="0.717215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.197934"
                                 y3="-1.321562"
                                 z3="-0.540813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.74195"
                                 y3="0.836572"
                                 z3="0.118788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.114315"
                                 y3="0.154945"
                                 z3="-0.190196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.046954"
                                 y3="-1.263517"
                                 z3="-0.790083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.28917"
                                 y3="1.387197"
                                 z3="0.950614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.867147"
                                 y3="1.300137"
                                 z3="-0.774538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.833795"
                                 y3="-1.086893"
                                 z3="0.942604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.40701"
                                 y3="-1.176265"
                                 z3="-0.779279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.011098"
                                 y3="-0.334955"
                                 z3="-0.255613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.436385"
                                 y3="-0.278305"
                                 z3="1.477831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.244918"
                                 y3="0.47845"
                                 z3="-1.321793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.669158"
                                 y3="0.574999"
                                 z3="0.3990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.449956"
                                 y3="2.110306"
                                 z3="-0.224833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.887198"
                                 y3="2.192406"
                                 z3="1.529616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.829982"
                                 y3="-2.001329"
                                 z3="-1.332496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.258946"
                                 y3="-1.904003"
                                 z3="0.398104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.223575"
                                 y3="-1.011006"
                                 z3="-0.812467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.170015"
                                 y3="0.895711"
                                 z3="-1.010113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.020831"
                                 y3="0.245737"
                                 z3="0.43336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.052587"
                                 y3="0.517152"
                                 z3="1.677592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.948711"
                                 y3="-1.45561"
                                 z3="-1.394569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.153345"
                                 y3="-1.351597"
                                 z3="-1.439681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.235192"
                                 y3="-2.186016"
                                 z3="0.79799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" 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 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C9H19NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19NO3/c1-2-3-4-5-8-13-9(12)10-6-7-11/h10-11H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,7,12,13,9,11,4,3,2,1/CRV:9.3,12.1/rA:32OO1ONCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s1s2s4;s4;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s4;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.366834 0.000000 4.797619 4.329762 0.000000 2.274361 2.348603 2.994243 0.000000 3.871373 4.546870 7.560558 5.855724 0.000000 5.074173 5.593121 8.079905 6.867717 1.545516 0.000000 2.498990 3.400540 6.082630 4.387108 1.546749 2.576480 0.000000 6.416050 6.857986 9.594249 8.298354 2.579949 1.545650 3.960696 0.000000 1.490024 2.790147 5.995562 3.645102 2.548278 3.934454 1.534065 5.128196 0.000000 7.649522 8.015700 10.331304 9.397630 3.958969 2.575681 5.152149 1.543902 6.472364 0.000000 1.407655 1.259157 3.897854 1.380265 4.621620 5.718952 3.244522 7.084737 2.451118 8.254355 0.000000 3.675555 2.888653 2.492257 1.474429 7.023662 7.960813 5.596050 9.382222 4.929298 10.423314 2.487610 0.000000 4.458137 3.374756 1.468748 2.504330 7.265333 7.940424 5.853217 9.390350 5.573157 10.248084 3.247994 1.541569 0.000000 4.141913 5.219142 8.247201 6.315928 1.110422 2.178762 2.186166 2.807777 2.773846 4.245308 5.129063 7.591540 7.992185 0.000000 4.182456 4.379176 7.869693 6.052801 1.109871 2.178430 2.183330 2.804758 2.783425 4.245241 4.717701 7.098854 7.374100 1.778154 0.000000 5.185598 6.036093 8.012194 6.963544 2.181672 1.110177 2.807739 2.179717 4.225977 2.800848 5.955445 8.123906 8.070911 2.533338 3.095302 0.000000 5.213853 5.323166 7.617525 6.721060 2.180522 1.109809 2.801632 2.180120 4.229205 2.804859 5.600877 7.660905 7.454482 3.094795 2.534569 1.776236 0.000000 2.759753 2.912191 5.457909 4.143721 2.183246 2.822557 1.106759 4.259369 2.164517 5.287533 3.015282 5.149188 5.170278 3.100065 2.527395 3.157333 2.592764 0.000000 2.706263 4.076176 5.978676 4.522153 2.186012 2.811026 1.107625 4.256021 2.167725 5.275951 3.632047 5.812081 6.015071 2.546501 3.100278 2.586089 3.127977 1.785751 0.000000 6.604207 6.742880 9.833646 8.433310 2.807117 2.178125 4.246418 1.109154 5.245652 2.181333 7.142818 9.432943 9.468688 3.132827 2.574578 3.093390 2.531859 4.441126 4.787013 0.000000 6.578617 7.315499 10.141832 8.625174 2.804355 2.178622 4.247948 1.109348 5.238940 2.181696 7.421015 9.810196 9.959764 2.574546 3.123185 2.534945 3.093959 4.791039 4.450660 1.774945 0.000000 2.120103 2.442843 6.321361 3.885446 2.827768 4.266886 2.188424 5.299762 1.105306 6.702001 2.558305 4.965602 5.650167 3.156849 2.607942 4.799516 4.455685 2.509010 3.094765 5.182464 5.475984 0.000000 2.053764 3.773615 6.798599 4.300918 2.828142 4.263553 2.195620 5.296851 1.103109 6.696160 3.277368 5.667816 6.455251 2.598668 3.166302 4.447563 4.798791 3.096764 2.531541 5.482509 5.173146 1.809976 0.000000 7.784661 7.870746 10.017284 9.334414 4.283221 2.842257 5.309417 2.198198 6.695014 1.106451 8.215477 10.239307 9.919297 4.811489 4.470949 3.161809 2.618697 5.211346 5.492763 2.547885 3.108281 6.861278 7.085916 0.000000 7.764775 8.371244 10.323937 9.511201 4.282930 2.844277 5.312525 2.198856 6.691486 1.106583 8.461862 10.591974 10.393921 4.467307 4.811019 2.616392 3.170074 5.516264 5.202480 3.108437 2.548196 7.088518 6.849567 1.785626 0.000000 8.576892 8.918115 11.403077 10.385376 4.777721 3.538913 6.092371 2.203862 7.324571 1.105523 9.201164 11.414658 11.273380 4.933495 4.931662 3.817937 3.820285 6.273914 6.266888 2.528433 2.529679 7.481298 7.476421 1.786973 1.787018 0.000000 3.979009 2.690771 3.435422 2.117552 7.147962 8.171011 5.841607 9.506337 5.047662 10.612771 2.678323 1.106391 2.173896 7.728224 7.052709 8.473771 7.858605 5.378452 6.244990 9.429327 9.944736 4.841078 5.805777 10.416175 10.889660 11.553724 0.000000 4.336630 3.917843 2.725177 2.093135 7.916987 8.880056 6.453830 10.321180 5.705528 11.369526 3.346506 1.104009 2.173269 8.403963 8.049284 8.968815 8.632560 6.098857 6.562102 10.417309 10.695114 5.817160 6.316336 11.220860 11.482857 12.371619 1.797211 0.000000 2.358694 3.224435 3.309610 1.019997 6.122596 7.144531 4.631232 8.587891 3.846207 9.688877 2.061472 2.178782 3.201401 6.442310 6.455173 7.108827 7.115495 4.580055 4.563280 8.823061 8.815156 4.292455 4.283723 9.710994 9.705860 10.683406 2.935253 2.344305 0.000000 5.490907 4.204384 2.054364 3.447103 8.270932 8.927317 6.896986 10.350227 6.589936 11.180097 4.222282 2.177296 1.102483 9.024640 8.310609 9.095644 8.383000 6.170285 7.099731 10.375739 10.958075 6.574925 7.477748 10.792677 11.358975 12.194304 2.506568 2.498221 4.114031 0.000000 4.280680 2.827804 2.139307 2.781017 6.575036 7.168293 5.263180 8.573706 5.153775 9.394428 3.034624 2.180446 1.108275 7.397331 6.612143 7.386845 6.595842 4.447265 5.543415 8.596150 9.215697 5.142412 6.140250 9.007431 9.605927 10.401436 2.503705 3.089864 3.635900 1.798942 0.000000 4.120004 4.034356 0.991499 2.660052 6.795608 7.294712 5.298847 8.827639 5.295577 9.566794 3.439059 2.688767 2.007969 7.440326 7.201711 7.155387 6.901175 4.750525 5.091677 9.138114 9.331122 5.751944 6.058049 9.313993 9.506740 10.647067 3.693260 3.038895 2.848537 2.876970 2.389587 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H19NO3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.979591"
                                 y3="-1.415828"
                                 z3="-0.726962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.582928"
                                 y3="-0.543922"
                                 z3="1.389089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="4.206958"
                                 y3="2.133644"
                                 z3="-0.777001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.086679"
                                 y3="-0.619221"
                                 z3="-0.41341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.75177"
                                 y3="-0.711075"
                                 z3="0.026562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.684092"
                                 y3="0.50527"
                                 z3="-0.173185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.29642"
                                 y3="-0.431763"
                                 z3="-0.416581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.13878"
                                 y3="0.235956"
                                 z3="0.274459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.400846"
                                 y3="-1.662154"
                                 z3="-0.22309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-6.067109"
                                 y3="1.452301"
                                 z3="0.068682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.865323"
                                 y3="-0.826938"
                                 z3="0.195091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.237439"
                                 y3="-0.092524"
                                 z3="0.343084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.171199"
                                 y3="1.437883"
                                 z3="0.516003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.15505"
                                 y3="-1.57601"
                                 z3="-0.541144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.761997"
                                 y3="-1.0057"
                                 z3="1.096565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.679832"
                                 y3="0.800838"
                                 z3="-1.243285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.281944"
                                 y3="1.372426"
                                 z3="0.390724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.884239"
                                 y3="0.410506"
                                 z3="0.171301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.280169"
                                 y3="-0.132972"
                                 z3="-1.48302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.142126"
                                 y3="-0.05598"
                                 z3="1.344498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.537547"
                                 y3="-0.634152"
                                 z3="-0.286389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.342321"
                                 y3="-1.945178"
                                 z3="0.843763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.750047"
                                 y3="-2.518974"
                                 z3="-0.823729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.707341"
                                 y3="2.327201"
                                 z3="0.642573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.107322"
                                 y3="1.745524"
                                 z3="-0.997587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-7.099721"
                                 y3="1.234205"
                                 z3="0.39781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.273111"
                                 y3="-0.571252"
                                 z3="1.339903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.15376"
                                 y3="-0.358588"
                                 z3="-0.212257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.205032"
                                 y3="-0.965263"
                                 z3="-1.365586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.063968"
                                 y3="1.790551"
                                 z3="1.058273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.267314"
                                 y3="1.708676"
                                 z3="1.097326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.394238"
                                 y3="1.875784"
                                 z3="-1.283029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a32" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" 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 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                        </bondArray>
                        <formula concise="C9H19NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H19NO3/c1-2-3-4-5-8-13-9(12)10-6-7-11/h10-11H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,7,12,13,9,11,4,3,2,1/CRV:9.3,12.1/rA:32OO1ONCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s1s2s4;s4;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s4;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5084796 0.2126624 0.1978400</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= 6786 NPrTT= 33741 LenC2= 5829 LenP2D= 18807.</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= 168 RedAO= T EigKep= 2.04D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 162 162 162 162 162 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-633.626153270045</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.567052272904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059100997141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.843280229399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.276227956496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.846611544151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003331314752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.945457709118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098846164967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.982874847220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037417138102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983202166279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000327319059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983325002514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000122836235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983327805652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002803138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983494857946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167052294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983494843176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000014770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983495016604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983495031162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983495042789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983495044269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983495044300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-633.983495044319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-633.983495044</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">6.308703068159e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.072887493401e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.011966881820e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103289212.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105586 IEndB=      105586 NGot=   939524096 MDV=   838648205</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   838648205 LenY=   838619540</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523604 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=103192996.</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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 6.09D-15 1.01D-09 XBig12= 1.16D+02 4.29D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 6.09D-15 1.01D-09 XBig12= 1.72D+01 9.62D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 6.09D-15 1.01D-09 XBig12= 6.29D-02 2.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">95 vectors produced by pass 3 Test12= 6.09D-15 1.01D-09 XBig12= 2.12D-05 3.33D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">43 vectors produced by pass 4 Test12= 6.09D-15 1.01D-09 XBig12= 9.94D-10 4.04D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.09D-15 1.01D-09 XBig12= 8.65D-14 4.27D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 429 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 116.31 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">149.067 3.794 99.852 0.587 1.577 100.010</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">188.857 11.988 151.484 -4.822 8.191 189.312</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">PT1173.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-24T06:16:40.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.79763 -18.75712 -18.74633 -14.03565 -10.04483 -9.95055 -9.94289 -9.94270 -9.89551 -9.89510 -9.88971 -9.88953 -9.88013 -1.00453 -0.92635 -0.92318 -0.85483 -0.73190 -0.70177 -0.68257 -0.64242 -0.59778 -0.56889 -0.53703 -0.52993 -0.51552 -0.48845 -0.45114 -0.44707 -0.42692 -0.41752 -0.40518 -0.39299 -0.38992 -0.37279 -0.36553 -0.35921 -0.35255 -0.34537 -0.34424 -0.32633 -0.31009 -0.30078 -0.28685 -0.28625 -0.28039 -0.27653 -0.27624 -0.24434 -0.23566 -0.22991 -0.21126</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.00956 0.03357 0.05404 0.06900 0.08458 0.08865 0.09757 0.10730 0.10866 0.11390 0.12447 0.13470 0.14191 0.14587 0.14999 0.15345 0.16155 0.16870 0.17225 0.17803 0.18082 0.18819 0.19067 0.19903 0.20145 0.21075 0.21642 0.22789 0.23852 0.24510 0.25136 0.26223 0.26811 0.27472 0.27871 0.29773 0.30227 0.30438 0.31038 0.32222 0.32447 0.33926 0.34391 0.34987 0.35441 0.37428 0.38573 0.39171 0.41277 0.41711 0.43771 0.44298 0.47694 0.48175 0.49151 0.50849 0.52164 0.53443 0.55822 0.60138 0.61617 0.65177 0.66819 0.68241 0.72992 0.76818 0.78846 0.80897 0.81725 0.83539 0.86267 0.87056 0.88098 0.89185 0.89366 0.92973 0.94991 0.97982 0.98116 0.99485 1.00011 1.00211 1.02069 1.06103 1.07943 1.08360 1.09925 1.10528 1.12060 1.14254 1.15381 1.16015 1.17612 1.18204 1.21288 1.25733 1.29690 1.36202 1.42989 1.47829 1.61176 1.69053 1.73645 22.36015 22.46913 22.48277 22.55001 22.59553 22.59858 22.64029 22.66744 22.67708 31.47458 41.47408 41.52085 41.54125</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.299007 -0.285256 -0.446369 -0.399599 -0.361009 -0.351539 -0.373312 -0.353999 -0.311530 -0.694444 0.294218 -0.371629 -0.308571 0.186012 0.196967 0.188519 0.193952 0.227621 0.203948 0.196946 0.194204 0.233815 0.220130 0.211341 0.209647 0.216327 0.235128 0.228587 0.329087 0.221133 0.229255 0.339427</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">-0.299007 -0.285256 -0.106943 -0.070511 0.021971 0.030931 0.058258 0.037150 0.142416 -0.057129 0.294218 0.092087 0.141817</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.97896418e-01 -6.99488261e-01 -5.09907441e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.49067278e+02 3.79374087e+00 9.98518035e+01 5.87387000e-01 1.57693007e+00 1.00009966e+02</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">-14.3954 -4.1599 -0.0007 -0.0005 0.0005 6.9363 19.9826 25.3548 31.3871</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">18.6046 24.8493 31.2747 59.4791 64.8639 69.9629 106.7508 115.5085 123.8166 133.5756 203.5616 224.9493 233.6262 252.9732 272.1984 326.8186 350.1862 416.0819 417.1377 495.1470 562.2134 569.4187 639.5760 703.2742 725.3459 747.8231 792.8552 823.1582 856.0970 880.7574 885.4838 895.4397 967.6936 990.3824 1007.4311 1014.6364 1042.9189 1065.6475 1081.7664 1082.9791 1115.7416 1124.2806 1166.7071 1174.5643 1203.6018 1204.9292 1235.6128 1254.8335 1269.4804 1283.1597 1288.7238 1292.6130 1297.3754 1329.3849 1339.9729 1355.9138 1356.9041 1371.8160 1373.7265 1389.8083 1434.3694 1451.8528 1464.4818 1465.7937 1469.3730 1473.4758 1476.8685 1477.5446 1482.5920 1488.3539 1661.3774 2953.0561 2957.3422 2968.2081 2971.7651 2987.6036 2990.9263 2992.5588 3006.4279 3007.5371 3017.8237 3030.0639 3050.5487 3067.9796 3071.4607 3078.7042 3090.7568 3096.3325 3551.1384 3577.7101</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">2.5547 3.6715 2.4557 4.1531 3.6848 5.3024 2.3261 2.2937 2.3240 2.9941 3.3354 1.1168 3.8412 3.5853 2.6119 1.6344 2.0949 3.0996 2.8620 2.6968 1.5095 1.9673 4.6572 10.4152 1.0691 1.0980 1.2396 2.3947 3.0133 1.9408 1.4705 2.1760 2.8728 1.1751 3.7674 3.4851 3.4123 2.7638 2.1801 1.8979 3.9183 3.1710 1.7696 1.2688 1.8255 1.7149 1.2802 1.2726 1.2239 1.0492 1.1582 1.2117 1.1576 1.1628 1.4281 1.6484 1.3358 1.2870 1.2491 1.2171 1.1469 1.1142 1.0748 1.0754 1.0852 1.0929 1.0447 1.6053 1.1079 1.0930 8.3357 1.0590 1.0590 1.0594 1.0365 1.0622 1.0947 1.0650 1.1015 1.0611 1.0579 1.1040 1.1036 1.1008 1.0993 1.1008 1.1023 1.1084 1.0656 1.0779</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0005 0.0013 0.0014 0.0087 0.0091 0.0153 0.0156 0.0180 0.0210 0.0315 0.0814 0.0333 0.1235 0.1352 0.1140 0.1029 0.1514 0.3162 0.2934 0.3896 0.2811 0.3758 1.1224 3.0351 0.3314 0.3618 0.4591 0.9560 1.3012 0.8870 0.6793 1.0280 1.5850 0.6791 2.2528 2.1139 2.1867 1.8492 1.5031 1.3115 2.8739 2.3615 1.4193 1.0314 1.5581 1.4669 1.1515 1.1806 1.1621 1.0178 1.1334 1.1928 1.1480 1.2108 1.5108 1.7856 1.4490 1.4270 1.3889 1.3851 1.3902 1.3838 1.3581 1.3614 1.3805 1.3980 1.3426 2.0648 1.4348 1.4265 13.5559 5.4411 5.4571 5.4993 5.3931 5.5863 5.7697 5.6196 5.8657 5.6550 5.6766 5.9722 6.0511 6.1047 6.1100 6.1473 6.2040 6.2611 7.9177 8.1291</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.3633 0.2067 0.3912 8.1616 3.2829 1.5724 3.0692 2.2071 0.0412 1.3489 6.8979 0.0666 1.7695 5.4218 30.0838 101.1243 84.1310 18.4904 2.4500 1.3201 34.3964 33.0167 6.1318 24.5959 11.8566 0.9041 6.6289 12.2993 19.1814 4.0415 7.8168 3.7865 131.4076 5.9315 21.4828 50.7343 29.5430 9.8157 0.7384 9.6135 134.7311 13.5225 13.7156 26.7094 160.1197 85.0482 7.0861 2.0134 33.5864 1.7034 0.3566 6.0473 0.1784 15.9974 0.3624 0.8596 11.6279 10.8030 21.2282 11.5642 37.0085 9.8767 4.9965 0.7130 10.2574 8.6465 17.4794 274.7474 18.6072 34.4571 224.3114 1.3394 10.9164 85.6915 35.9875 25.0443 5.3086 32.2668 0.9421 33.6194 51.8453 33.7743 37.4723 92.8796 54.3940 18.3390 41.8442 33.6221 1.9310 41.6112</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">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 1 1</array>
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                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H19NO3/c1-2-3-4-5-8-13-9(12)10-6-7-11/h10-11H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,6,5,7,12,13,9,11,4,3,2,1/CRV:9.3,12.1/rA:32OO1ONCCCCCCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s1s2s4;s4;s3s12;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s12;s12;s4;s13;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
