<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070993</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.1164"
                        y3="-0.9308"
                        z3="0.5711"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.8213"
                        y3="-0.0474"
                        z3="0.0385"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.3947"
                        y3="0.3861"
                        z3="-0.0014"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.3749"
                        y3="-0.5643"
                        z3="0.0483"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.9591"
                        y3="-0.1585"
                        z3="0.0112"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.1799"
                        y3="-0.7722"
                        z3="1.3495"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2029"
                        y3="-0.9279"
                        z3="-1.1665"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.0804"
                        y3="1.7423"
                        z3="-0.0881"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2734"
                        y3="1.1977"
                        z3="-0.0757"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2536"
                        y3="2.1481"
                        z3="-0.1254"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0043"
                        y3="-1.1719"
                        z3="0.0635"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6936"
                        y3="1.6601"
                        z3="-0.1161"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.7537"
                        y3="-2.5614"
                        z3="-0.5089"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.4639"
                        y3="0.8424"
                        z3="-0.0107"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.6289"
                        y3="-1.6176"
                        z3="0.1307"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.6446"
                        y3="-1.7221"
                        z3="1.4530"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.2530"
                        y3="-0.9892"
                        z3="1.3866"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.9323"
                        y3="-0.1512"
                        z3="2.2176"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.9737"
                        y3="-0.4179"
                        z3="-2.1088"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.2759"
                        y3="-1.1485"
                        z3="-1.1559"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.6665"
                        y3="-1.8828"
                        z3="-1.1629"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.8624"
                        y3="2.4960"
                        z3="-0.1273"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4808"
                        y3="3.2089"
                        z3="-0.1915"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.2641"
                        y3="1.1327"
                        z3="-0.8877"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7546"
                        y3="2.7248"
                        z3="-0.3711"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.1710"
                        y3="1.5409"
                        z3="0.8616"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0893"
                        y3="-2.5115"
                        z3="-1.3759"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.3260"
                        y3="-3.2051"
                        z3="0.2636"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.7044"
                        y3="-2.9829"
                        z3="-0.8493"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,12,13,10,8,4,2,9,11,3,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:29O1CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s3;s5;s8s9;s1s5;s9;s11;s2;s4;s6;s6;s6;s7;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;/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-21931.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=000070993.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070993</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 3 6 7 14 4 8 5 15 9 11 16 17 18 19 20 21 10 22 10 12 23 13 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.246 1.4915 1.5403 1.5404 1.0987 1.3949 1.3948 1.3948 1.0866 1.3949 1.4568 1.0952 1.0954 1.0957 1.0957 1.0955 1.0952 1.3949 1.0868 1.3949 1.4941 1.0869 1.5235 1.095 1.0965 1.0945 1.0934 1.0927 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 3 6 6 7 2 2 4 3 3 5 4 4 9 2 2 2 16 16 17 2 2 2 19 19 20 3 3 10 5 5 10 8 8 9 1 1 5 9 9 9 24 24 25 11 11 11 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 14 7 14 14 4 8 8 5 15 15 9 11 11 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 10 12 12 9 23 23 5 13 13 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">112.4697 112.4662 108.8345 109.825 106.4414 106.4396 120.0189 119.9847 119.9964 120.0022 119.489 120.5026 120.0014 118.8712 121.1274 112.0086 110.493 110.7949 107.6843 107.8325 107.8667 110.785 110.4977 111.9905 107.8747 107.8298 107.7039 120.0019 120.9574 119.0407 119.9964 121.1156 118.888 120.0017 119.0449 120.9533 121.3584 118.4464 120.1952 111.4216 111.0798 110.8994 105.9513 110.4717 106.8108 110.8686 109.6353 108.9824 110.4631 107.3876 109.4554</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">6 6 7 7 14 14 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 2 2 8 8 2 2 4 4 3 3 15 15 4 4 11 11 4 4 9 9 3 3 22 22 5 5 12 12 5 5 5 10 10 10 1 1 1 5 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">4 8 4 8 4 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 15 5 15 10 22 10 22 9 11 9 11 10 12 10 12 1 13 1 13 9 23 9 23 8 23 8 23 24 25 26 24 25 26 27 28 29 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">62.3 -117.684 -62.3237 117.6924 179.9904 0.0064 -65.4403 174.5033 55.0121 60.624 -59.4324 -178.9236 175.4616 55.4052 -64.086 -55.1282 -174.626 65.3016 178.8054 59.3077 -60.7648 63.9667 -55.5311 -175.6035 -179.9888 -0.8894 -0.0048 179.0946 179.9982 0.0117 0.0142 -179.9723 -0.0047 -179.9519 -179.0948 0.958 0.0047 179.9562 179.9507 -0.0979 -150.0268 29.9984 30.0267 -149.9482 -0.0142 -179.907 179.9725 0.0797 0.0048 179.8955 -179.9478 -0.0571 51.5361 169.4156 -71.9661 -128.5119 -10.6324 107.9858 -146.7174 91.0563 -28.7256 33.2582 -88.9682 151.25</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">174</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 6105 NPrTT= 30702 LenC2= 5786 LenP2D= 19723.</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= 162 RedAO= T EigKep= 4.74D-04 NBF= 162</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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 11 out of a maximum of 154</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="81">0.00089 0.00232 0.00235 0.00285 0.00870 0.00915 0.01593 0.01662 0.01943 0.02081 0.02141 0.02154 0.02157 0.02161 0.02191 0.03452 0.03836 0.04636 0.05384 0.05405 0.05473 0.05479 0.05796 0.06076 0.06897 0.07100 0.07201 0.14827 0.15457 0.15977 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16022 0.16024 0.16035 0.16150 0.16220 0.16863 0.18358 0.22337 0.23499 0.24252 0.24715 0.25010 0.25086 0.26723 0.28483 0.28587 0.29781 0.32631 0.33820 0.33853 0.33889 0.34055 0.34128 0.34162 0.34176 0.34188 0.34213 0.34221 0.34267 0.34285 0.34378 0.34767 0.35042 0.35192 0.35206 0.36821 0.39216 0.42315 0.44859 0.46302 0.46462 0.49339 0.57345 0.85708</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.59521485D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00127667 0.00000202 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000128 0.00000060 0.00000060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.39822 2.89387 2.93405 2.93294 2.09540 2.66946 2.67592 2.69018 2.06905 2.72028 2.84031 2.09036 2.08978 2.08774 2.08773 2.08970 2.09031 2.66665 2.07370 2.67776 2.86616 2.07195 2.89566 2.08595 2.08719 2.08580 2.08967 2.08947 2.07963 1.94607 1.95193 1.87417 1.93321 1.87718 1.87735 2.12170 2.11414 2.04733 2.14368 2.06731 2.07220 2.08238 2.07631 2.12450 1.93697 1.93019 1.94185 1.88058 1.88126 1.89087 1.94216 1.92944 1.93866 1.89055 1.88183 1.87900 2.10967 2.08556 2.08795 2.04895 2.16609 2.06815 2.13436 2.08142 2.06740 2.13224 2.07301 2.07793 1.94876 1.92182 1.94834 1.90467 1.83282 1.90495 1.94472 1.94646 1.88868 1.87897 1.90238 1.90196 1.11849 -2.01760 -1.05683 2.09026 -3.11251 0.03459 -1.10143 3.09560 0.99329 1.08435 -1.00181 -3.10412 3.13139 1.04523 -1.05707 -0.98909 -3.09069 1.10770 3.11163 1.01002 -1.07477 1.06468 -1.03692 -3.12171 -3.13601 0.00658 0.00029 -3.14031 3.13589 -0.00572 -0.00042 3.14114 0.00026 -3.14052 3.14086 0.00008 -0.00066 3.14146 3.14010 -0.00097 -3.13737 0.00469 0.00505 -3.13607 0.00001 3.14110 -3.14156 -0.00046 0.00054 -3.14056 -3.14155 0.00054 1.02107 3.13975 -1.02467 -2.11999 -0.00131 2.11745 -2.09264 2.09035 -0.00142 1.04849 -1.05170 3.13972</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">0.00007 -0.00003 -0.00002 -0.00001 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00003 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00010 0.00010 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00012 -0.00011 0.00001 -0.00001 0.00000 0.00006 0.00000 -0.00006 0.00001 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00007 -0.00006 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">-0.00005 -0.00001 -0.00008 -0.00006 -0.00004 -0.00007 -0.00007 -0.00010 -0.00003 0.00001 -0.00011 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00003 -0.00008 -0.00003 -0.00002 -0.00011 -0.00002 -0.00017 -0.00003 -0.00008 -0.00002 -0.00012 0.00010 -0.00004 0.00001 -0.00006 -0.00001 0.00006 0.00000 0.00002 0.00004 -0.00006 0.00001 0.00000 0.00004 -0.00004 0.00002 -0.00015 0.00014 0.00003 0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00006 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00026 -0.00021 0.00002 -0.00003 0.00001 0.00008 -0.00005 -0.00002 0.00015 -0.00002 -0.00005 0.00005 -0.00014 0.00001 0.00060 -0.00065 0.00012 -0.00006 0.00024 -0.00025 -0.00022 -0.00027 -0.00025 -0.00030 -0.00023 -0.00028 0.00008 0.00007 0.00008 0.00005 0.00004 0.00004 0.00010 0.00009 0.00009 -0.00003 -0.00006 -0.00007 -0.00004 -0.00006 -0.00008 -0.00008 -0.00010 -0.00012 0.00009 -0.00002 0.00014 0.00003 0.00000 -0.00003 -0.00005 -0.00008 -0.00010 -0.00002 0.00000 0.00009 -0.00001 0.00000 -0.00010 -0.00009 0.00155 0.00157 0.00164 0.00166 -0.00006 -0.00009 -0.00004 -0.00006 0.00010 0.00012 0.00008 0.00011 -0.00179 -0.00164 -0.00168 -0.00178 -0.00162 -0.00166 -0.00184 -0.00173 -0.00110 -0.00186 -0.00174 -0.00112</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">0.00011 -0.00007 -0.00001 0.00003 0.00003 -0.00002 0.00003 0.00003 0.00006 -0.00005 -0.00016 0.00003 0.00003 0.00004 0.00003 0.00002 0.00003 0.00009 0.00000 0.00009 0.00005 -0.00002 -0.00003 -0.00003 0.00008 0.00006 -0.00006 0.00007 0.00001 0.00005 -0.00005 0.00008 -0.00005 -0.00001 -0.00001 -0.00009 0.00003 0.00006 -0.00003 -0.00002 0.00005 0.00003 -0.00006 0.00003 0.00013 -0.00003 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00001 0.00009 -0.00005 -0.00002 0.00001 -0.00004 0.00004 0.00000 0.00000 0.00007 -0.00008 -0.00002 -0.00002 0.00004 0.00000 0.00013 -0.00013 0.00003 0.00000 0.00015 -0.00014 0.00020 -0.00026 0.00021 -0.00012 -0.00010 0.00007 -0.00014 0.00007 -0.00035 -0.00042 -0.00028 -0.00035 -0.00029 -0.00036 -0.00027 -0.00030 -0.00021 -0.00034 -0.00037 -0.00028 -0.00039 -0.00041 -0.00032 0.00006 0.00014 0.00008 0.00007 0.00015 0.00009 0.00011 0.00019 0.00014 -0.00024 -0.00061 -0.00017 -0.00055 -0.00002 0.00012 -0.00008 0.00005 0.00033 -0.00008 0.00071 0.00030 -0.00023 -0.00027 0.00019 0.00015 0.00117 0.00110 0.00075 0.00068 0.00018 0.00025 0.00004 0.00012 -0.00001 -0.00009 0.00002 -0.00005 0.00056 0.00041 0.00019 0.00052 0.00037 0.00015 -0.00207 -0.00222 -0.00217 -0.00200 -0.00216 -0.00211</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">0.00006 -0.00008 -0.00008 -0.00002 -0.00001 -0.00010 -0.00004 -0.00007 0.00003 -0.00004 -0.00027 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00007 -0.00007 -0.00004 -0.00020 -0.00006 0.00000 0.00004 -0.00018 0.00017 -0.00003 0.00005 -0.00012 0.00006 0.00001 -0.00001 0.00000 -0.00005 -0.00002 0.00007 -0.00003 0.00002 0.00001 0.00005 -0.00022 0.00017 0.00016 0.00000 -0.00003 -0.00005 -0.00003 -0.00007 -0.00004 0.00005 0.00007 -0.00005 -0.00003 0.00000 -0.00005 0.00004 0.00001 -0.00004 0.00033 -0.00029 0.00000 -0.00005 0.00005 0.00007 0.00008 -0.00015 0.00018 -0.00002 0.00010 -0.00008 0.00006 -0.00025 0.00082 -0.00077 0.00002 0.00001 0.00010 -0.00018 -0.00057 -0.00070 -0.00054 -0.00066 -0.00052 -0.00064 -0.00019 -0.00023 -0.00013 -0.00029 -0.00033 -0.00023 -0.00029 -0.00033 -0.00023 0.00002 0.00008 0.00001 0.00003 0.00009 0.00002 0.00004 0.00009 0.00002 -0.00015 -0.00063 -0.00003 -0.00051 -0.00002 0.00009 -0.00014 -0.00002 0.00023 -0.00009 0.00071 0.00039 -0.00024 -0.00027 0.00009 0.00006 0.00272 0.00267 0.00239 0.00234 0.00011 0.00017 0.00000 0.00005 0.00008 0.00003 0.00010 0.00005 -0.00123 -0.00123 -0.00149 -0.00126 -0.00125 -0.00151 -0.00391 -0.00395 -0.00328 -0.00386 -0.00390 -0.00323</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.39828 2.89379 2.93396 2.93292 2.09539 2.66937 2.67588 2.69012 2.06908 2.72024 2.84004 2.09034 2.08976 2.08774 2.08772 2.08968 2.09031 2.66666 2.07367 2.67783 2.86610 2.07191 2.89546 2.08589 2.08719 2.08584 2.08949 2.08964 2.07959 1.94613 1.95182 1.87424 1.93322 1.87717 1.87735 2.12165 2.11412 2.04740 2.14365 2.06733 2.07221 2.08243 2.07609 2.12467 1.93713 1.93020 1.94182 1.88052 1.88124 1.89081 1.94212 1.92949 1.93874 1.89050 1.88180 1.87899 2.10962 2.08560 2.08796 2.04891 2.16642 2.06786 2.13436 2.08137 2.06745 2.13232 2.07309 2.07778 1.94894 1.92180 1.94844 1.90459 1.83288 1.90470 1.94553 1.94569 1.88870 1.87898 1.90248 1.90178 1.11792 -2.01829 -1.05737 2.08961 -3.11302 0.03395 -1.10161 3.09537 0.99316 1.08406 -1.00214 -3.10435 3.13111 1.04490 -1.05731 -0.98907 -3.09061 1.10771 3.11166 1.01011 -1.07475 1.06472 -1.03682 -3.12169 -3.13616 0.00595 0.00025 -3.14083 3.13587 -0.00563 -0.00056 3.14112 0.00049 -3.14062 3.14157 0.00046 -0.00090 3.14119 3.14019 -0.00091 -3.13466 0.00736 0.00744 -3.13373 0.00012 3.14127 -3.14156 -0.00041 0.00062 -3.14053 -3.14145 0.00059 1.01984 3.13853 -1.02616 -2.12125 -0.00256 2.11594 -2.09655 2.08640 -0.00469 1.04463 -1.05560 3.13649</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">0.000125 0.000026 0.007490 0.001276</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.218700e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">11 3 6 7 14 4 8 5 15 9 11 16 17 18 19 20 21 10 22 10 12 23 13 24 25 26 27 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.2691 1.5314 1.5526 1.552 1.1088 1.4126 1.416 1.4236 1.0949 1.4395 1.503 1.1062 1.1059 1.1048 1.1048 1.1058 1.1061 1.4111 1.0974 1.417 1.5167 1.0964 1.5323 1.1038 1.1045 1.1038 1.1058 1.1057 1.1005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">3 3 3 6 6 7 2 2 4 3 3 5 4 4 9 2 2 2 16 16 17 2 2 2 19 19 20 3 3 10 5 5 10 8 8 9 1 1 5 9 9 9 24 24 25 11 11 11 27 27 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 7 14 7 14 14 4 8 8 5 15 15 9 11 11 16 17 18 17 18 18 19 20 21 20 21 21 10 22 22 10 12 12 9 23 23 5 13 13 24 25 26 25 26 26 27 28 29 28 29 29</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">111.5018 111.8376 107.3822 110.7647 107.5546 107.5641 121.5645 121.1312 117.3036 122.8235 118.4481 118.7284 119.3114 118.9637 121.7248 110.9801 110.592 111.2595 107.749 107.7883 108.339 111.2778 110.5488 111.0773 108.3204 107.821 107.6585 120.8754 119.4938 119.6308 117.3963 124.1077 118.496 122.2897 119.2568 118.4535 122.1686 118.7746 119.0568 111.6558 110.1121 111.6318 109.1295 105.0131 109.1458 111.424 111.524 108.2134 107.6571 108.9982 108.9741</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-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="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">6 6 7 7 14 14 3 3 3 7 7 7 14 14 14 3 3 3 6 6 6 14 14 14 2 2 8 8 2 2 4 4 3 3 15 15 4 4 11 11 4 4 9 9 3 3 22 22 5 5 12 12 5 5 5 10 10 10 1 1 1 5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 8 8 8 8 5 5 5 5 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">4 8 4 8 4 8 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 15 5 15 10 22 10 22 9 11 9 11 10 12 10 12 1 13 1 13 9 23 9 23 8 23 8 23 24 25 26 24 25 26 27 28 29 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">64.085 -115.5998 -60.5519 119.7633 -178.3335 1.9817 -63.107 177.3648 56.9115 62.1287 -57.3994 -177.8528 179.4156 59.8875 -60.5659 -56.6708 -177.0838 63.4666 178.283 57.87 -61.5796 61.0019 -59.4111 -178.8607 -179.6799 0.3769 0.0165 -179.9267 179.6735 -0.328 -0.0243 179.9743 0.0149 -179.9386 179.958 0.0045 -0.0377 179.9923 179.9145 -0.0555 -179.7583 0.2689 0.2894 -179.6835 0.0006 179.972 -179.9979 -0.0265 0.0307 -179.9409 -179.9976 0.0308 58.503 179.8946 -58.7092 -121.4667 -0.0751 121.3211 -119.8997 119.7681 -0.0812 60.074 -60.2581</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.1164"
                                 y3="-0.9308"
                                 z3="0.5711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.8213"
                                 y3="-0.0474"
                                 z3="0.0385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.3947"
                                 y3="0.3861"
                                 z3="-0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.3749"
                                 y3="-0.5643"
                                 z3="0.0483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.9591"
                                 y3="-0.1585"
                                 z3="0.0112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.1799"
                                 y3="-0.7722"
                                 z3="1.3495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.2029"
                                 y3="-0.9279"
                                 z3="-1.1665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.0804"
                                 y3="1.7423"
                                 z3="-0.0881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.2734"
                                 y3="1.1977"
                                 z3="-0.0757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2536"
                                 y3="2.1481"
                                 z3="-0.1254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0043"
                                 y3="-1.1719"
                                 z3="0.0635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.6936"
                                 y3="1.6601"
                                 z3="-0.1161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.7537"
                                 y3="-2.5614"
                                 z3="-0.5089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.4639"
                                 y3="0.8424"
                                 z3="-0.0107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.6289"
                                 y3="-1.6176"
                                 z3="0.1307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.6446"
                                 y3="-1.7221"
                                 z3="1.4530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.2530"
                                 y3="-0.9892"
                                 z3="1.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.9323"
                                 y3="-0.1512"
                                 z3="2.2176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.9737"
                                 y3="-0.4179"
                                 z3="-2.1088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.2759"
                                 y3="-1.1485"
                                 z3="-1.1559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.6665"
                                 y3="-1.8828"
                                 z3="-1.1629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.8624"
                                 y3="2.4960"
                                 z3="-0.1273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.4808"
                                 y3="3.2089"
                                 z3="-0.1915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.2641"
                                 y3="1.1327"
                                 z3="-0.8877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7546"
                                 y3="2.7248"
                                 z3="-0.3711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.1710"
                                 y3="1.5409"
                                 z3="0.8616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.0893"
                                 y3="-2.5115"
                                 z3="-1.3759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.3260"
                                 y3="-3.2051"
                                 z3="0.2636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.7044"
                                 y3="-2.9829"
                                 z3="-0.8493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,12,13,10,8,4,2,9,11,3,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:29O1CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s3;s5;s8s9;s1s5;s9;s11;s2;s4;s6;s6;s6;s7;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2391622 0.5439305 0.4206546</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="162">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="162">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="162">1.13250 0.85918 0.97247 0.87294 1.08306 1.31537 0.98389 0.23932 0.42081 0.33159 1.17426 0.81404 0.72253 0.60203 0.88292 0.90662 0.85962 0.11836 0.15279 0.03740 1.17434 0.81388 0.75771 0.35765 0.92337 0.92818 0.76513 -0.20602 -0.34126 0.19738 1.17430 0.81379 0.74906 0.57150 0.93366 0.94809 0.76415 0.11454 0.22210 0.24824 1.17425 0.81374 0.75312 0.41836 0.92982 0.92570 0.80353 -0.12059 -0.10360 0.22075 1.17424 0.81430 0.72782 0.68294 0.92239 0.90959 0.88340 0.21583 0.21295 0.15906 1.17424 0.81430 0.72784 0.68234 0.92196 0.90220 0.89086 0.21629 0.19887 0.17369 1.17437 0.81396 0.75458 0.54692 0.94164 0.93393 0.75405 0.20137 0.13465 0.24188 1.17436 0.81380 0.76035 0.37779 0.92954 0.92276 0.74754 -0.06626 -0.17132 0.18045 1.17435 0.81397 0.75299 0.53104 0.92706 0.94203 0.76579 0.08544 0.18795 0.24853 1.17458 0.81371 0.79124 0.35353 0.85462 0.91704 0.71157 0.08253 0.09504 0.14352 1.17415 0.81425 0.72504 0.71353 0.88759 0.92652 0.94013 0.14714 0.21896 0.24914 1.17417 0.81423 0.72934 0.69906 0.94815 0.88451 0.91854 0.24390 0.16512 0.20289 0.52264 0.26281 0.52171 0.22753 0.51600 0.27232 0.51512 0.26715 0.51456 0.25482 0.51472 0.25600 0.51511 0.26680 0.51601 0.27278 0.52087 0.23190 0.52049 0.23450 0.51169 0.25911 0.51736 0.26994 0.50835 0.22994 0.51242 0.24977 0.50909 0.24933 0.50812 0.23006</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.1837 0.0773 -1.1397</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3825</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.9314 -71.0640 -81.1819</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8787 -4.3142 0.9358</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.8723 7.9951 -2.1228 1.8787 -4.3142 0.9358</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-36.4658 15.9345 3.6146 9.8264 19.3878 -13.1078 8.0783 1.4029 -0.2500 5.5847</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2516.5106 -987.2931 -293.4366 8.8159 -37.2736 -50.8339 -15.9447 12.8186 -3.0543 -568.6745 -458.9416 -233.6972 16.3774 -3.1990 -13.8358</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.318071"
                                 y3="-0.912581"
                                 z3="-0.216664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.874016"
                                 y3="-0.066753"
                                 z3="0.018339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.413695"
                                 y3="0.392204"
                                 z3="-0.025464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.348961"
                                 y3="-0.534145"
                                 z3="-0.086389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.017827"
                                 y3="-0.137597"
                                 z3="-0.121455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.179766"
                                 y3="-0.86929"
                                 z3="1.311828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.259597"
                                 y3="-0.886498"
                                 z3="-1.241896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.077448"
                                 y3="1.767495"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.345962"
                                 y3="1.263748"
                                 z3="-0.09401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.270328"
                                 y3="2.184214"
                                 z3="-0.033399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.081682"
                                 y3="-1.197293"
                                 z3="-0.18739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.761859"
                                 y3="1.806501"
                                 z3="-0.126544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.663123"
                                 y3="-2.670951"
                                 z3="-0.221128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.507063"
                                 y3="0.843512"
                                 z3="0.032024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.587711"
                                 y3="-1.602465"
                                 z3="-0.108401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.58262"
                                 y3="-1.7996"
                                 z3="1.351178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.248048"
                                 y3="-1.152515"
                                 z3="1.350451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.943934"
                                 y3="-0.278395"
                                 z3="2.215033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.073917"
                                 y3="-0.311246"
                                 z3="-2.166636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.330118"
                                 y3="-1.162171"
                                 z3="-1.213068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.673531"
                                 y3="-1.82269"
                                 z3="-1.302156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.876445"
                                 y3="2.518232"
                                 z3="0.047103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.500497"
                                 y3="3.256011"
                                 z3="-0.012716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.304174"
                                 y3="1.475952"
                                 z3="-1.029365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.746158"
                                 y3="2.910507"
                                 z3="-0.097648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.361246"
                                 y3="1.430687"
                                 z3="0.720675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.031811"
                                 y3="-2.89147"
                                 z3="-1.10182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.08893"
                                 y3="-2.95035"
                                 z3="0.681541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.574203"
                                 y3="-3.286254"
                                 z3="-0.270331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,12,13,10,8,4,2,9,11,3,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:29O1CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s3;s5;s8s9;s1s5;s9;s11;s2;s4;s6;s6;s6;s7;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.254006 0.000000 4.912090 1.531371 0.000000 3.688808 2.570083 1.412620 0.000000 2.429153 3.894997 2.490422 1.423584 0.000000 6.675331 1.552631 2.549259 3.175026 4.495494 0.000000 6.657139 1.552046 2.553848 3.151372 4.484707 2.555029 0.000000 5.152715 2.567576 1.416034 2.415732 2.834498 3.618349 3.653564 0.000000 2.939501 4.426180 2.894822 2.470879 1.439512 5.196965 5.210794 2.477009 0.000000 4.348846 3.867354 2.459125 2.788513 2.440761 4.799653 4.832195 1.411131 1.417011 0.000000 1.269084 5.087179 3.843226 2.521506 1.503027 5.480701 5.453241 4.336508 2.570356 3.839181 0.000000 2.776851 5.940804 4.409729 3.893256 2.611741 6.673207 6.689857 3.841600 1.516708 2.521720 3.080442 0.000000 2.414692 5.236872 4.346035 2.938125 2.616147 5.389761 5.334737 5.221070 3.949508 5.054479 1.532318 4.611263 0.000000 7.051820 1.108836 2.142236 3.447546 4.632576 2.163032 2.162647 2.599574 4.872817 4.008796 5.953747 6.344437 6.256706 0.000000 3.967718 2.757112 2.160518 1.094894 2.173422 3.045218 2.989381 3.407095 3.457525 3.883400 2.701122 4.779226 2.494117 3.811187 0.000000 6.169529 2.205477 2.839989 2.942313 4.230145 1.106169 2.831269 4.100555 5.187141 5.091870 4.948301 6.614461 4.610611 3.095287 2.479697 0.000000 7.730431 2.200311 3.508968 4.201163 5.561116 1.105863 2.787125 4.516862 6.262407 5.784853 6.514019 7.750877 6.302178 2.504283 3.965952 1.786720 0.000000 6.747447 2.207973 2.794845 3.477907 4.601581 1.104786 3.524172 3.546044 5.110097 4.631562 5.645602 6.510442 5.734473 2.518197 3.564168 1.786297 1.792289 0.000000 6.709806 2.207681 2.799250 3.435476 4.577695 3.524533 1.104779 3.605928 5.129495 4.686363 5.593094 6.534762 5.638507 2.520950 3.476320 3.851180 3.802134 4.383720 0.000000 7.716859 2.199213 3.511696 4.184905 5.553547 2.790015 1.105822 4.542587 6.273377 5.809821 6.493414 7.764644 6.259337 2.500087 3.926800 3.167873 2.564851 3.801900 1.792040 0.000000 6.156775 2.206177 2.850067 2.922680 4.226075 2.828101 1.106147 4.139243 5.209802 5.131406 4.924010 6.640523 4.549147 3.095714 2.413337 2.654991 3.156669 3.850789 1.786645 1.785638 0.000000 6.230814 2.770943 2.177016 3.415851 3.931749 3.843629 3.894459 1.097357 3.460860 2.174094 5.433865 4.695805 6.287139 2.337484 4.320320 4.565411 4.560439 3.696022 3.786888 4.599338 4.615132 0.000000 5.035621 4.735932 3.444659 3.884879 3.434534 5.684791 5.727963 2.169275 2.165763 1.096427 4.728908 2.688456 6.043510 4.677894 4.979773 6.076596 6.621329 5.414701 5.490093 6.655525 6.126198 2.489527 0.000000 2.523047 6.453500 4.943746 4.274938 2.941976 7.281678 6.979214 4.510415 2.180485 3.270750 3.057720 1.103836 4.532450 6.922390 5.046939 7.144969 8.343167 7.255530 6.720678 8.079348 6.832892 5.392954 3.473153 0.000000 3.867461 6.361122 4.863274 4.630931 3.504088 7.168686 7.196919 3.991996 2.161568 2.580961 4.162164 1.104496 5.686905 6.587265 5.610857 7.258105 8.217302 6.920602 6.966611 8.240421 7.295684 4.641475 2.273671 1.799285 0.000000 2.524158 6.450898 4.943200 4.275226 2.942840 6.958749 7.283995 4.509364 2.180125 3.269587 3.060743 1.103757 4.538067 6.927675 5.047934 6.794250 8.060453 6.701444 7.265137 8.343821 7.148065 5.391647 3.471823 1.751555 1.799403 0.000000 3.150632 4.948663 4.233386 2.914552 2.923205 5.258545 4.738747 5.231599 4.287215 5.242514 2.192862 5.100506 1.105804 5.986407 2.295924 4.502610 6.075731 5.799674 4.964715 5.634992 3.861604 6.248428 6.265777 4.923744 6.132722 5.237251 0.000000 3.150927 4.945696 4.235051 2.914669 2.925994 4.790600 5.183511 5.235965 4.292571 5.248333 2.194039 5.106792 1.105700 5.994866 2.291708 3.905499 5.671242 5.074931 5.692651 6.012754 4.400316 6.253108 6.272731 5.237047 6.140292 4.935427 1.785247 0.000000 2.488080 6.334951 5.430869 4.019057 3.515467 6.438409 6.382475 6.240848 4.716162 5.940538 2.147839 5.098239 1.100493 7.357186 3.585953 5.606447 7.329589 6.758260 6.659422 7.284925 5.544852 7.321277 6.867885 4.877253 6.201551 4.883755 1.796163 1.795808 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1965430 0.5262945 0.3995154</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= 160 161 161 161 161 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 6105 NPrTT= 30702 LenC2= 5769 LenP2D= 19586.</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= 162 RedAO= T EigKep= 4.96D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-541.037443753031</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.089164009626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051720256595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.265023885788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175859876163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-539.446602140922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.818421744867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.142125092080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.695522951158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.355217255627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213092163547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.362398028493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007180772867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363500039943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001102011449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363685148165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185108222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363687263324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002115159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363637382850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049880474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363637257933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000124917</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363637591538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363637642627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363637645933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363637646191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363637646295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.363637646300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-541.363637646</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.393728652648e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.817439831677e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.574847090689e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89431106.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99608 IEndB=       99608 NGot=  4160749568 MDV=  4073483755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4073483755 LenY=  4073457070</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.25256999e+00 3.04309057e-02 -4.48405658e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030507776 0.003790153 0.013280380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019159063 -0.007988104 0.000860391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010859621 -0.004827490 0.001499304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006056614 -0.000958863 -0.001510875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010338210 -0.011086875 -0.002075809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000321215 0.002348515 0.002596973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297885 0.002089309 -0.002799404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609918 0.009074534 -0.000416327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018174056 0.020281689 0.000955518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005489144 0.005397154 -0.000517978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001585584 -0.020477004 -0.005561858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006271451 0.013847380 -0.003033621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001568459 0.006279626 -0.007223501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002186091 0.006469731 -0.000340223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000780808 -0.005635733 -0.000454186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003905716 -0.005801703 0.000065320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006510088 -0.001882939 0.000011743</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001512318 0.002946499 0.005460949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001358378 0.002276962 -0.005877841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006437096 -0.001846140 0.000308211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003855459 -0.005752246 0.000623677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006849100 0.002387964 -0.000230259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004389716 0.004818074 -0.000755209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007237342 -0.005512239 0.001626348</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002836725 0.006937840 -0.001373705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006265255 -0.004924706 0.001171362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007573773 -0.002717345 -0.003046319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003746846 -0.007017238 0.003668306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005337770 -0.002516804 0.003088634</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030507776</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007204983</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">-541.376455514865</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376557516246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102001381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376557828161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000311916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627762204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069934043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376625038200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002724004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376628162837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003124636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376628211574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376628232327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376628233213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376628233249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376628233263</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">-541.376628233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.384989285837e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.789267044192e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.439231393042e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89431106.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99608 IEndB=       99608 NGot=  4160749568 MDV=  4073483755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4073483755 LenY=  4073457070</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=  13203 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="162">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="162">O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1486.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 23:22:19 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.211118 -0.270565 0.629636 -0.539439 0.184932 -0.702524 -0.702599 -0.497346 0.330987 -0.429160 0.062615 -0.796442 -0.779928 0.214547 0.250764 0.211675 0.217723 0.230619 0.229279 0.218084 0.211209 0.247233 0.245010 0.229193 0.212697 0.261704 0.237808 0.241587 0.261819</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="162">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="162">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="162">1.13254 0.85915 0.97486 0.87435 1.06800 1.34921 0.94752 0.22756 0.43215 0.36422 1.17432 0.81407 0.72090 0.61862 0.86397 0.90041 0.85444 0.11836 0.15046 0.03795 1.17441 0.81391 0.75515 0.40357 0.90827 0.91621 0.75686 -0.19467 -0.31912 0.19996 1.17435 0.81379 0.74734 0.60905 0.92189 0.94385 0.75270 0.10592 0.20267 0.25803 1.17436 0.81382 0.74626 0.51043 0.90757 0.90228 0.79210 -0.14416 -0.11095 0.23329 1.17428 0.81433 0.72660 0.69069 0.91789 0.90012 0.87943 0.21587 0.20636 0.16410 1.17427 0.81433 0.72641 0.69173 0.91616 0.89951 0.88238 0.21405 0.20441 0.16858 1.17442 0.81399 0.75475 0.56323 0.93255 0.92616 0.74524 0.19044 0.12652 0.24678 1.17445 0.81385 0.75956 0.42840 0.91783 0.90889 0.72774 -0.06560 -0.19599 0.18559 1.17440 0.81401 0.75315 0.53995 0.91522 0.93409 0.76285 0.08648 0.17731 0.25610 1.17467 0.81375 0.79133 0.36728 0.86099 0.92378 0.65971 0.05874 0.07884 0.18156 1.17419 0.81428 0.72540 0.72007 0.88083 0.91784 0.93365 0.15141 0.21334 0.25007 1.17420 0.81423 0.72655 0.71869 0.94451 0.87146 0.91814 0.25850 0.17096 0.20243 0.51785 0.27163 0.51894 0.23876 0.51150 0.27910 0.51084 0.27438 0.51078 0.26085 0.51071 0.26059 0.51080 0.27400 0.51168 0.28044 0.51608 0.24656 0.51648 0.25074 0.50463 0.24714 0.51376 0.28030 0.50465 0.24693 0.50566 0.25642 0.50572 0.25653 0.50620 0.23187</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="29">-0.229549 -0.253513 0.585459 -0.529603 0.174984 -0.689672 -0.691821 -0.474060 0.345285 -0.413566 0.089358 -0.781084 -0.799683 0.210513 0.242304 0.209401 0.214777 0.228367 0.228697 0.215197 0.207877 0.237363 0.232787 0.248229 0.205937 0.248422 0.237925 0.237743 0.261925</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">-1.40736750e+00 1.44554407e-02 4.64393564e-02</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">-3.5772 0.0367 0.1180</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5793</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.5849 -70.8761 -81.0475</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.4559 0.5041 0.2042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.0820 8.6267 -1.5447 2.4559 0.5041 0.2042</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-51.7965 13.7637 17.8886 9.1989 21.1737 9.4883 7.6197 -0.4361 5.6062 -0.8472</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2653.4599 -1056.3408 -278.1939 8.9192 52.1925 -71.6638 -9.7190 40.1003 -11.7314 -593.2345 -465.9977 -244.4188 -7.4269 11.7199 -20.5135</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">-541.3766282</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.077E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.114E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.2653189,6.4137481,-1.1484292,1.8258809,0.3748216,0.1518224</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4073675 0.0144554 0.0464394</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.31807069"
                        y3="-0.91258102"
                        z3="-0.21666424">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000074616 -0.000010167 -0.000001980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000009863 0.000010892 0.000013809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000035760 -0.000025446 -0.000002954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000008384 0.000020356 -0.000011873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000027209 -0.000049910 -0.000031863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012280 0.000005044 -0.000035478</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008765 0.000000101 0.000014108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000023039 0.000006610 -0.000007279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000065311 -0.000067716 -0.000002382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000003368 0.000037830 0.000000913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000149784 -0.000020905 0.000067255</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000060227 0.000013646 -0.000040967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000009830 0.000064761 -0.000114750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002623 -0.000001766 0.000001379</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001550 -0.000012869 0.000026038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000008628 -0.000000122 0.000010497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003615 0.000003306 0.000003776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002358 0.000001359 -0.000000228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000565 -0.000001125 0.000001332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004450 0.000002347 -0.000004699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002676 -0.000000592 -0.000005788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000009076 -0.000003981 -0.000001352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006034 -0.000010232 0.000002875</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005749 0.000011866 0.000019945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000004954 0.000006539 0.000012001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000019584 0.000018715 0.000012468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000012183 -0.000029347 0.000040374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000018853 0.000023976 0.000040440</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010390 0.000006832 -0.000005618</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.87401572"
                        y3="-0.0667527"
                        z3="0.01833898"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.41369513"
                        y3="0.39220427"
                        z3="-0.02546379"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.34896121"
                        y3="-0.53414536"
                        z3="-0.08638949"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.01782697"
                        y3="-0.13759689"
                        z3="-0.12145528"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.17976649"
                        y3="-0.86928963"
                        z3="1.31182771"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.25959708"
                        y3="-0.88649753"
                        z3="-1.24189578"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.07744782"
                        y3="1.76749532"
                        z3="0.00031186"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.34596224"
                        y3="1.2637481"
                        z3="-0.09400988"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.27032806"
                        y3="2.18421414"
                        z3="-0.03339888"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.08168186"
                        y3="-1.19729335"
                        z3="-0.18739002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.76185927"
                        y3="1.80650101"
                        z3="-0.12654405"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.66312309"
                        y3="-2.67095144"
                        z3="-0.22112831"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.50706336"
                        y3="0.84351174"
                        z3="0.03202415"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.58771059"
                        y3="-1.60246542"
                        z3="-0.10840118"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.58262032"
                        y3="-1.79960031"
                        z3="1.3511776"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.24804798"
                        y3="-1.15251524"
                        z3="1.35045111"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.94393364"
                        y3="-0.2783955"
                        z3="2.21503302"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.07391683"
                        y3="-0.31124557"
                        z3="-2.16663645"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.33011809"
                        y3="-1.16217074"
                        z3="-1.21306797"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.67353068"
                        y3="-1.82268961"
                        z3="-1.30215584"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.87644511"
                        y3="2.51823242"
                        z3="0.04710252"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.5004965"
                        y3="3.25601063"
                        z3="-0.0127161"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.30417449"
                        y3="1.47595208"
                        z3="-1.02936505"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.74615764"
                        y3="2.91050716"
                        z3="-0.09764816"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.36124551"
                        y3="1.43068727"
                        z3="0.72067466"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.03181117"
                        y3="-2.89146983"
                        z3="-1.1018204"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.08892993"
                        y3="-2.95035012"
                        z3="0.68154071"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.57420264"
                        y3="-3.28625388"
                        z3="-0.27033144"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,12,13,10,8,4,2,9,11,3,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:29O1CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s3;s5;s8s9;s1s5;s9;s11;s2;s4;s6;s6;s6;s7;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;/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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000070993</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">81</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H16O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.31807"
                        y3="-0.91258"
                        z3="-0.21666"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.87402"
                        y3="-0.06675"
                        z3="0.01834"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4137"
                        y3="0.3922"
                        z3="-0.02546"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.34896"
                        y3="-0.53415"
                        z3="-0.08639"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.01783"
                        y3="-0.1376"
                        z3="-0.12146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.17977"
                        y3="-0.86929"
                        z3="1.31183"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2596"
                        y3="-0.8865"
                        z3="-1.2419"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.07745"
                        y3="1.7675"
                        z3="0.00031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.34596"
                        y3="1.26375"
                        z3="-0.09401"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.27033"
                        y3="2.18421"
                        z3="-0.0334"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.08168"
                        y3="-1.19729"
                        z3="-0.18739"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.76186"
                        y3="1.8065"
                        z3="-0.12654"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.66312"
                        y3="-2.67095"
                        z3="-0.22113"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-3.50706"
                        y3="0.84351"
                        z3="0.03202"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.58771"
                        y3="-1.60247"
                        z3="-0.1084"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.58262"
                        y3="-1.7996"
                        z3="1.35118"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-4.24805"
                        y3="-1.15252"
                        z3="1.35045"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.94393"
                        y3="-0.2784"
                        z3="2.21503"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.07392"
                        y3="-0.31125"
                        z3="-2.16664"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.33012"
                        y3="-1.16217"
                        z3="-1.21307"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.67353"
                        y3="-1.82269"
                        z3="-1.30216"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.87645"
                        y3="2.51823"
                        z3="0.0471"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.5005"
                        y3="3.25601"
                        z3="-0.01272"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.30417"
                        y3="1.47595"
                        z3="-1.02937"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.74616"
                        y3="2.91051"
                        z3="-0.09765"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.36125"
                        y3="1.43069"
                        z3="0.72068"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.03181"
                        y3="-2.89147"
                        z3="-1.10182"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.08893"
                        y3="-2.95035"
                        z3="0.68154"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.5742"
                        y3="-3.28625"
                        z3="-0.27033"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
               </bondArray>
               <formula concise="C 12 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,12,13,10,8,4,2,9,11,3,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:29O1CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s3;s5;s8s9;s1s5;s9;s11;s2;s4;s6;s6;s6;s7;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;/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-9423.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=000070993-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000070993</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="29">0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="29">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000239 0.000063 0.110012 0.032192</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.389880e-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">765.4683604902</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">162</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">29</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.318071"
                                 y3="-0.912581"
                                 z3="-0.216664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.874016"
                                 y3="-0.066753"
                                 z3="0.018339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.413695"
                                 y3="0.392204"
                                 z3="-0.025464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.348961"
                                 y3="-0.534145"
                                 z3="-0.086389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.017827"
                                 y3="-0.137597"
                                 z3="-0.121455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.179766"
                                 y3="-0.86929"
                                 z3="1.311828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.259597"
                                 y3="-0.886498"
                                 z3="-1.241896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.077448"
                                 y3="1.767495"
                                 z3="0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.345962"
                                 y3="1.263748"
                                 z3="-0.09401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.270328"
                                 y3="2.184214"
                                 z3="-0.033399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.081682"
                                 y3="-1.197293"
                                 z3="-0.18739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.761859"
                                 y3="1.806501"
                                 z3="-0.126544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.663123"
                                 y3="-2.670951"
                                 z3="-0.221128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-3.507063"
                                 y3="0.843512"
                                 z3="0.032024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.587711"
                                 y3="-1.602465"
                                 z3="-0.108401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.58262"
                                 y3="-1.7996"
                                 z3="1.351178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.248048"
                                 y3="-1.152515"
                                 z3="1.350451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.943934"
                                 y3="-0.278395"
                                 z3="2.215033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.073917"
                                 y3="-0.311246"
                                 z3="-2.166636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.330118"
                                 y3="-1.162171"
                                 z3="-1.213068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.673531"
                                 y3="-1.82269"
                                 z3="-1.302156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.876445"
                                 y3="2.518232"
                                 z3="0.047103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.500497"
                                 y3="3.256011"
                                 z3="-0.012716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.304174"
                                 y3="1.475952"
                                 z3="-1.029365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.746158"
                                 y3="2.910507"
                                 z3="-0.097648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.361246"
                                 y3="1.430687"
                                 z3="0.720675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.031811"
                                 y3="-2.89147"
                                 z3="-1.10182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.08893"
                                 y3="-2.95035"
                                 z3="0.681541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.574203"
                                 y3="-3.286254"
                                 z3="-0.270331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,12,13,10,8,4,2,9,11,3,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:29O1CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s3;s5;s8s9;s1s5;s9;s11;s2;s4;s6;s6;s6;s7;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="435">0.000000 6.254006 0.000000 4.912090 1.531371 0.000000 3.688809 2.570083 1.412619 0.000000 2.429154 3.894997 2.490422 1.423583 0.000000 6.675331 1.552631 2.549259 3.175026 4.495493 0.000000 6.657139 1.552046 2.553848 3.151373 4.484707 2.555029 0.000000 5.152715 2.567576 1.416034 2.415731 2.834498 3.618349 3.653565 0.000000 2.939501 4.426180 2.894822 2.470879 1.439512 5.196965 5.210794 2.477009 0.000000 4.348846 3.867354 2.459125 2.788513 2.440761 4.799653 4.832195 1.411131 1.417011 0.000000 1.269085 5.087179 3.843225 2.521506 1.503027 5.480700 5.453241 4.336508 2.570355 3.839180 0.000000 2.776851 5.940805 4.409728 3.893255 2.611741 6.673206 6.689857 3.841600 1.516708 2.521720 3.080442 0.000000 2.414692 5.236871 4.346034 2.938125 2.616147 5.389760 5.334736 5.221070 3.949507 5.054478 1.532318 4.611263 0.000000 7.051820 1.108836 2.142236 3.447545 4.632576 2.163033 2.162648 2.599573 4.872816 4.008796 5.953747 6.344437 6.256705 0.000000 3.967719 2.757112 2.160517 1.094894 2.173421 3.045217 2.989380 3.407094 3.457524 3.883400 2.701122 4.779226 2.494118 3.811186 0.000000 6.169529 2.205477 2.839988 2.942313 4.230144 1.106168 2.831269 4.100555 5.187140 5.091870 4.948301 6.614460 4.610611 3.095287 2.479697 0.000000 7.730432 2.200310 3.508968 4.201163 5.561115 1.105864 2.787125 4.516862 6.262407 5.784853 6.514019 7.750876 6.302178 2.504283 3.965951 1.786720 0.000000 6.747448 2.207973 2.794845 3.477907 4.601581 1.104786 3.524172 3.546044 5.110097 4.631562 5.645602 6.510441 5.734473 2.518197 3.564168 1.786297 1.792289 0.000000 6.709807 2.207680 2.799249 3.435476 4.577695 3.524532 1.104779 3.605928 5.129495 4.686363 5.593094 6.534762 5.638507 2.520950 3.476320 3.851180 3.802133 4.383720 0.000000 7.716859 2.199213 3.511696 4.184905 5.553547 2.790016 1.105822 4.542587 6.273377 5.809821 6.493414 7.764643 6.259337 2.500088 3.926800 3.167874 2.564851 3.801900 1.792040 0.000000 6.156776 2.206177 2.850067 2.922681 4.226076 2.828101 1.106147 4.139243 5.209802 5.131406 4.924010 6.640524 4.549147 3.095714 2.413337 2.654991 3.156669 3.850790 1.786644 1.785638 0.000000 6.230814 2.770943 2.177016 3.415850 3.931749 3.843629 3.894459 1.097357 3.460860 2.174094 5.433864 4.695804 6.287138 2.337484 4.320320 4.565410 4.560439 3.696022 3.786889 4.599338 4.615133 0.000000 5.035621 4.735933 3.444660 3.884880 3.434535 5.684792 5.727964 2.169276 2.165764 1.096428 4.728908 2.688456 6.043510 4.677894 4.979773 6.076596 6.621330 5.414702 5.490094 6.655525 6.126199 2.489528 0.000000 2.523047 6.453499 4.943745 4.274937 2.941976 7.281677 6.979214 4.510415 2.180485 3.270750 3.057719 1.103836 4.532450 6.922390 5.046939 7.144968 8.343166 7.255529 6.720678 8.079347 6.832892 5.392953 3.473153 0.000000 3.867461 6.361123 4.863274 4.630930 3.504088 7.168686 7.196919 3.991996 2.161568 2.580962 4.162163 1.104496 5.686905 6.587265 5.610857 7.258104 8.217302 6.920602 6.966612 8.240422 7.295685 4.641475 2.273671 1.799285 0.000000 2.524158 6.450899 4.943201 4.275225 2.942841 6.958749 7.283996 4.509364 2.180126 3.269588 3.060743 1.103758 4.538067 6.927675 5.047934 6.794250 8.060453 6.701445 7.265137 8.343821 7.148066 5.391647 3.471823 1.751555 1.799404 0.000000 3.150633 4.948663 4.233386 2.914552 2.923205 5.258544 4.738746 5.231599 4.287215 5.242514 2.192863 5.100506 1.105804 5.986407 2.295924 4.502609 6.075731 5.799674 4.964715 5.634992 3.861604 6.248428 6.265777 4.923744 6.132722 5.237251 0.000000 3.150928 4.945696 4.235051 2.914669 2.925993 4.790599 5.183511 5.235965 4.292571 5.248333 2.194039 5.106792 1.105700 5.994866 2.291708 3.905499 5.671242 5.074932 5.692651 6.012754 4.400316 6.253107 6.272732 5.237046 6.140292 4.935427 1.785247 0.000000 2.488080 6.334951 5.430870 4.019058 3.515467 6.438408 6.382475 6.240848 4.716162 5.940538 2.147839 5.098239 1.100493 7.357186 3.585954 5.606448 7.329590 6.758261 6.659422 7.284925 5.544853 7.321277 6.867886 4.877253 6.201551 4.883755 1.796163 1.795808 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H16O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.29448"
                                 y3="1.044831"
                                 z3="0.017559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.842574"
                                 y3="-0.158586"
                                 z3="-0.013284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.35747"
                                 y3="-0.532162"
                                 z3="-0.015417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.346738"
                                 y3="0.454661"
                                 z3="-0.005684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.041113"
                                 y3="0.13775"
                                 z3="-0.000703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.241531"
                                 y3="0.580767"
                                 z3="1.292416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.228627"
                                 y3="0.680414"
                                 z3="-1.260637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.943196"
                                 y3="-1.886231"
                                 z3="-0.020606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.448745"
                                 y3="-1.242832"
                                 z3="-0.005369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.426809"
                                 y3="-2.224393"
                                 z3="-0.015648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.043418"
                                 y3="1.257749"
                                 z3="0.008248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.893976"
                                 y3="-1.702926"
                                 z3="-0.000633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.541612"
                                 y3="2.705568"
                                 z3="0.005454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="3.421838"
                                 y3="-1.10325"
                                 z3="-0.053053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.646079"
                                 y3="1.507837"
                                 z3="-0.002775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.701188"
                                 y3="1.541588"
                                 z3="1.384411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.325138"
                                 y3="0.801424"
                                 z3="1.298872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.005069"
                                 y3="-0.02622"
                                 z3="2.18472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.976147"
                                 y3="0.148469"
                                 z3="-2.195422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.31367"
                                 y3="0.893742"
                                 z3="-1.264291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.69603"
                                 y3="1.649868"
                                 z3="-1.268367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.698484"
                                 y3="-2.682263"
                                 z3="-0.028614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.717839"
                                 y3="-3.28148"
                                 z3="-0.020326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.448914"
                                 y3="-1.311562"
                                 z3="-0.870881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.941284"
                                 y3="-2.806386"
                                 z3="-0.007608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.439121"
                                 y3="-1.322783"
                                 z3="0.880611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.931258"
                                 y3="2.919779"
                                 z3="-0.891421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.919502"
                                 y3="2.921011"
                                 z3="0.893787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.416663"
                                 y3="3.372907"
                                 z3="0.011048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,7,12,13,10,8,4,2,9,11,3,5,1/E:(1,2)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.1/rA:29O1CC3C3C3CCC3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s2;s2;s3;s5;s8s9;s1s5;s9;s11;s2;s4;s6;s6;s6;s7;s7;s7;s8;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1965431 0.5262945 0.3995154</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= 6105 NPrTT= 30702 LenC2= 5769 LenP2D= 19586.</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= 162 RedAO= T EigKep= 4.96D-04 NBF= 162</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162</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= 160 160 160 160 160 MxSgAt= 29 MxSgA2= 29.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-541.067389608828</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.095478615853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028089007024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.271046028044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.175567412191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-540.681997766293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.589048261751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.321618783477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.639621017184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376133767902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054514984425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376527560757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000393792855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627809798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000100249041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376640349003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012539205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627173430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013175573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376626338019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000835411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627461802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001123784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627436285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627475198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376622580263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004894935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376624351360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001771097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376624584155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376624286732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000297423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376626587580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002300848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376626818968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000231387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627152390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000333422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627316737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627393420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627428349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627455022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627469413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627476446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-541.376627476753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000307</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">-541.376627477</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.384989052769e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.789267004339e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.439231110953e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=89431054.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       99556 IEndB=       99556 NGot=   402653184 MDV=   315387423</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   315387423 LenY=   315360738</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=  13203 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    29.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     30 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652728 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=89339997.</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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 0 Test12= 6.08D-15 1.11D-09 XBig12= 3.51D+02 1.25D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 87 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 1 Test12= 6.08D-15 1.11D-09 XBig12= 1.40D+02 2.00D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 2 Test12= 6.08D-15 1.11D-09 XBig12= 3.06D-01 6.21D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">87 vectors produced by pass 3 Test12= 6.08D-15 1.11D-09 XBig12= 1.36D-04 1.31D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 6.08D-15 1.11D-09 XBig12= 1.01D-08 1.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 6.08D-15 1.11D-09 XBig12= 9.01D-13 1.14D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.08D-15 1.11D-09 XBig12= 6.88D-16 3.57D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 401 with 90 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 133.91 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">175.128 -0.427 144.014 -0.211 0.150 82.595</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">330.359 -14.556 270.179 -1.046 0.799 126.917</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">PT1413.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  8 23:28:51 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.74656 -9.98643 -9.92450 -9.91921 -9.91641 -9.91513 -9.91255 -9.91198 -9.90728 -9.89619 -9.88932 -9.88923 -9.88048 -0.94110 -0.78962 -0.73599 -0.70162 -0.68537 -0.65782 -0.61892 -0.61598 -0.57212 -0.54612 -0.52000 -0.47526 -0.44555 -0.42780 -0.40672 -0.39573 -0.39565 -0.39120 -0.38269 -0.37219 -0.36044 -0.35722 -0.34340 -0.34197 -0.33088 -0.32583 -0.31716 -0.31070 -0.30887 -0.29590 -0.29250 -0.28638 -0.23305 -0.21566 -0.19285</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="114">-0.08948 -0.03937 -0.00351 0.07272 0.09107 0.09784 0.10153 0.10529 0.11301 0.11656 0.12673 0.13305 0.14040 0.14435 0.15398 0.16485 0.16572 0.17042 0.17214 0.18417 0.18496 0.18982 0.19200 0.21278 0.21534 0.21794 0.22642 0.24251 0.24987 0.25925 0.26109 0.27929 0.28231 0.28504 0.28850 0.29253 0.29803 0.32254 0.32916 0.34154 0.34625 0.34807 0.36462 0.36908 0.37661 0.37756 0.40333 0.41243 0.41617 0.42465 0.43643 0.44499 0.45313 0.45421 0.46116 0.47865 0.49217 0.50646 0.52212 0.55568 0.56841 0.57782 0.60152 0.62874 0.65296 0.65974 0.69819 0.74185 0.74835 0.77062 0.79755 0.83652 0.88178 0.91580 0.91833 0.94043 0.94594 0.95387 0.97746 0.99688 1.05307 1.05805 1.06084 1.08296 1.09777 1.10009 1.11382 1.11598 1.12306 1.12771 1.14153 1.18704 1.19475 1.21667 1.22966 1.26552 1.34085 1.36856 1.40746 1.47936 1.69974 22.31177 22.52105 22.54892 22.59169 22.61190 22.61848 22.62956 22.65454 22.67962 22.70062 22.73127 22.80198 41.55726</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="29">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="29">O C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="29">-0.229583 -0.253255 0.585556 -0.529777 0.174977 -0.689823 -0.691941 -0.474034 0.345243 -0.413601 0.089491 -0.781066 -0.799747 0.210459 0.242333 0.209407 0.214795 0.228379 0.228711 0.215207 0.207882 0.237376 0.232791 0.248227 0.205930 0.248420 0.237943 0.237766 0.261936</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 C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.229583 -0.042796 0.585556 -0.287444 0.174977 -0.037243 -0.040142 -0.236657 0.345243 -0.180810 0.089491 -0.078490 -0.062102</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">1.40498115e+00 -9.58868586e-02 -8.29619449e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.75127607e+02 -4.27423323e-01 1.44013523e+02 -2.11093723e-01 1.49669248e-01 8.25945777e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.7823 -0.0008 -0.0007 -0.0003 8.3048 11.9609 25.1705 36.6173 92.2948</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="81">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="81">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="81">24.3353 36.4834 92.2833 125.2990 134.5579 192.6902 205.5435 210.8641 228.2185 236.4451 263.1441 285.5725 344.9251 382.2630 386.9156 422.6904 428.2427 470.3650 524.6880 531.8690 603.7013 648.9654 678.4195 732.8648 734.3063 842.5393 848.0701 904.6520 908.1473 916.2986 943.3051 953.6600 968.9754 1002.9409 1019.5202 1044.4791 1060.5200 1074.4565 1113.0282 1137.1915 1164.9529 1205.1319 1217.9007 1259.9340 1282.3660 1309.6621 1326.2479 1365.6311 1375.1174 1375.9133 1394.5020 1404.2429 1408.3020 1450.8218 1451.9668 1461.9262 1465.6931 1467.2599 1467.7660 1478.2746 1481.4138 1491.7820 1561.8173 1591.2113 1618.9431 2973.8959 2977.2944 2981.4147 2985.8328 2987.9038 3066.4453 3072.2313 3074.0115 3076.7892 3078.1498 3082.1835 3085.6188 3113.0663 3123.3847 3137.2597 3145.0214</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="81">2.7718 4.1691 3.0213 3.5870 3.2293 1.0432 1.1833 1.0501 2.3549 1.2840 2.3196 2.9563 3.0590 5.4678 3.3275 3.1316 2.8603 3.2963 2.9649 2.7950 3.9933 2.9734 4.7734 3.9186 2.5772 1.3515 3.7988 2.7776 1.5492 1.1812 2.1199 1.4502 1.3762 1.4746 1.7750 1.6295 2.2614 1.6679 2.5487 1.8767 1.4348 2.8331 1.9850 2.5990 1.3913 1.3275 2.4685 1.2861 2.2709 1.5174 1.2462 1.5694 1.5768 1.0465 1.1064 1.1575 1.0508 1.0460 1.0497 1.1073 1.4572 1.5511 5.6912 6.9481 6.2416 1.0350 1.0353 1.0842 1.0372 1.0367 1.0998 1.0973 1.0990 1.0956 1.1005 1.0998 1.1011 1.0874 1.0992 1.0958 1.0902</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="81">0.0010 0.0033 0.0152 0.0332 0.0344 0.0228 0.0295 0.0275 0.0723 0.0423 0.0946 0.1420 0.2144 0.4708 0.2935 0.3297 0.3091 0.4297 0.4809 0.4658 0.8575 0.7378 1.2944 1.2400 0.8187 0.5653 1.6098 1.3393 0.7528 0.5843 1.1114 0.7771 0.7613 0.8739 1.0870 1.0474 1.4985 1.1345 1.8603 1.4299 1.1472 2.4243 1.7347 2.4308 1.3480 1.3415 2.5582 1.4132 2.5300 1.6925 1.4279 1.8233 1.8426 1.2978 1.3743 1.4576 1.3300 1.3268 1.3324 1.4256 1.8841 2.0337 8.1793 10.3651 9.6384 5.3933 5.4068 5.6783 5.4482 5.4528 6.0933 6.1021 6.1188 6.1109 6.1436 6.1556 6.1766 6.2088 6.3183 6.3542 6.3532</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="81">0.5792 4.1815 0.8789 0.0098 0.4157 0.8959 0.5302 0.6635 0.1053 1.2081 3.1423 1.0120 0.6318 0.9710 0.7273 0.4038 0.3004 1.0712 1.4295 11.8266 20.4786 4.6167 0.5156 1.8512 3.2754 24.3302 3.6762 5.0944 10.4079 2.3463 24.2894 0.0757 0.1492 1.8084 0.1782 11.5801 20.3563 11.0825 1.3694 5.5536 1.8726 38.8039 5.2366 146.3100 4.5200 0.9110 16.1287 47.6471 13.1604 14.4791 8.5422 12.1765 10.0992 11.4060 28.8395 14.2395 17.9824 0.5202 7.5862 32.1219 20.8106 18.7173 96.9740 83.4871 8.4434 30.2219 31.5818 17.5502 4.5541 25.0887 3.4174 12.3495 102.4591 9.6221 25.1937 39.6599 27.5406 13.1189 17.2644 35.1029 5.6522</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="29">8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="7047">0.00 0.00 -0.08 0.00 0.00 0.05 0.00 -0.01 0.05 0.00 -0.01 0.05 0.00 0.00 0.02 -0.04 0.21 -0.07 0.02 -0.20 -0.08 0.00 -0.01 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 -0.08 0.01 0.00 0.19 0.01 0.00 0.21 0.01 -0.01 0.09 -0.03 0.23 -0.24 -0.04 0.21 -0.07 -0.06 0.36 0.03 0.06 -0.36 0.00 0.01 -0.17 -0.09 -0.02 -0.22 -0.26 0.00 -0.01 0.00 0.00 0.00 -0.06 0.03 0.00 -0.10 0.00 0.00 -0.07 -0.03 0.01 -0.10 0.03 0.09 0.23 -0.01 -0.09 0.23 0.01 0.00 0.23 0.01 0.00 0.34 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 0.00 -0.06 0.12 0.02 0.05 -0.11 0.01 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 0.06 0.00 0.00 -0.12 0.00 0.00 -0.24 0.01 0.00 0.18 0.00 0.00 0.09 -0.06 0.13 -0.09 -0.06 0.12 0.05 -0.10 0.20 0.07 0.10 -0.20 0.05 0.04 -0.09 0.04 0.02 -0.12 -0.10 0.00 0.00 -0.06 0.00 0.00 -0.17 -0.03 0.17 -0.02 0.00 0.00 -0.33 0.03 -0.17 -0.03 -0.01 -0.17 -0.28 0.02 0.16 -0.28 0.00 0.00 -0.33 -0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.12 0.00 0.00 0.12 0.00 0.00 0.05 0.19 -0.04 -0.06 -0.16 0.02 -0.06 0.00 0.01 0.14 0.00 0.00 -0.02 0.00 0.00 0.08 -0.01 0.00 0.01 0.00 0.00 -0.23 -0.01 0.00 -0.04 -0.01 0.00 -0.12 -0.01 0.01 0.14 0.20 -0.04 0.05 0.19 -0.04 -0.22 0.33 -0.07 -0.04 -0.32 0.06 -0.03 -0.16 0.00 -0.22 -0.14 0.04 0.05 0.00 0.01 0.17 0.00 0.00 0.05 0.11 0.07 -0.27 0.00 0.00 -0.33 -0.12 -0.07 -0.27 0.03 -0.04 -0.02 -0.05 0.04 -0.02 -0.01 0.00 -0.10 0.00 0.00 -0.14 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.24 0.00 0.00 0.16 0.07 0.02 0.00 -0.08 -0.01 0.00 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.14 0.01 0.00 -0.12 0.00 0.00 0.02 0.00 -0.01 0.40 0.07 0.02 0.03 0.07 0.03 -0.07 0.13 0.03 0.03 -0.13 -0.03 0.03 -0.08 0.01 -0.06 -0.10 -0.02 0.02 0.00 0.00 -0.40 0.00 0.00 -0.33 -0.07 0.01 0.19 0.00 0.00 0.15 0.07 -0.01 0.19 0.13 -0.12 -0.07 -0.11 0.12 -0.06 0.01 0.00 -0.32 -0.08 -0.10 0.00 0.04 -0.05 0.01 0.00 0.09 0.00 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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="29">8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="29">15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">176.12012</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1508.29598 3429.14721 4517.32601</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.9996 0.02814 3.2E-4 -0.02814 0.9996 -6.0E-4 -3.4E-4 5.9E-4 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05742 0.02526 0.01917</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.19654 0.52629 0.39952</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">644205.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="81">35.01 52.49 132.77 180.28 193.60 277.24 295.73 303.39 328.36 340.19 378.61 410.87 496.27 549.99 556.68 608.16 616.14 676.75 754.91 765.24 868.59 933.72 976.09 1054.43 1056.50 1212.22 1220.18 1301.59 1306.62 1318.35 1357.20 1372.10 1394.14 1443.01 1466.86 1502.77 1525.85 1545.90 1601.40 1636.16 1676.11 1733.91 1752.29 1812.76 1845.04 1884.31 1908.17 1964.84 1978.48 1979.63 2006.37 2020.39 2026.23 2087.41 2089.05 2103.38 2108.80 2111.06 2111.79 2126.90 2131.42 2146.34 2247.10 2289.40 2329.30 4278.77 4283.66 4289.59 4295.94 4298.92 4411.93 4420.25 4422.81 4426.81 4428.77 4434.57 4439.51 4479.00 4493.85 4513.81 4524.98</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.245365</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.259342</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.260286</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.204226</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-541.131263</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-541.117286</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-541.116341</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-541.172402</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">162.739</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">52.645</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">117.988</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.405</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.525</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">160.962</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">46.684</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">45.059</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.245</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.441</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.955</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.611</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.017</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.880</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.635</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.202</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.832</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.083</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.643</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.824</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.036</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.798</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.893</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.655</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.829</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.641</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.500</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.723</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.586</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.189</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.752</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.508</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.030</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.755</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.498</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.012</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.785</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.421</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.883</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.790</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.409</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.864</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.827</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.316</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.737</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.880</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.195</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.599</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.887</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.180</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.583</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.962</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.024</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.443</scalar>
                        </list>
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                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.115555e-93</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-93.937212</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-216.298423</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.836651e+19</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">18.922544</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">43.570768</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.526323e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.721252</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.871085</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.918689e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.963169</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.335873</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.173031e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.238123</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.363810</scalar>
                     </list>
                  </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">3.5711 -0.2437 -0.0211</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5795</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.4857 -71.1746 -81.0293</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1380 0.0663 0.0197</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.9225 8.3886 -1.4661 3.1380 0.0663 0.0197</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">56.2418 0.2152 0.0852 -5.3653 -20.1794 -0.4507 -5.1642 5.6559 0.0104 0.1539</array>
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                  </list>
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               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="48">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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