<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185606</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.10333"
                        y3="2.03977"
                        z3="-1.05774"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.09883"
                        y3="2.06166"
                        z3="1.16302"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.07082"
                        y3="-0.13794"
                        z3="0.00279"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.57126"
                        y3="-0.6332"
                        z3="-0.1153"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.74869"
                        y3="-0.52559"
                        z3="-1.24901"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.60682"
                        y3="-0.71712"
                        z3="1.26979"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.22737"
                        y3="-0.13467"
                        z3="-1.13034"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.08488"
                        y3="-0.32378"
                        z3="1.38195"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.87077"
                        y3="-0.7264"
                        z3="0.12898"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.08602"
                        y3="1.38353"
                        z3="0.1605"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.22381"
                        y3="-0.0681"
                        z3="-1.38953"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.61412"
                        y3="-2.17117"
                        z3="-0.17817"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.37877"
                        y3="-0.15991"
                        z3="1.10703"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.31451"
                        y3="-0.03841"
                        z3="-2.14612"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.66244"
                        y3="-1.61803"
                        z3="-1.41064"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.51715"
                        y3="-1.82075"
                        z3="1.25382"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.06561"
                        y3="-0.37078"
                        z3="2.17435"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.32013"
                        y3="0.96981"
                        z3="-1.11996"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.77319"
                        y3="-0.47422"
                        z3="-2.03058"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.52756"
                        y3="-0.79892"
                        z3="2.27751"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.16975"
                        y3="0.76921"
                        z3="1.55019"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.91218"
                        y3="-1.82937"
                        z3="0.04825"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.91962"
                        y3="-0.38614"
                        z3="0.21426"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.77541"
                        y3="-0.48231"
                        z3="-2.29875"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.2934"
                        y3="-0.30036"
                        z3="-1.4226"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.1262"
                        y3="1.02299"
                        z3="-1.45539"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.22537"
                        y3="-2.62883"
                        z3="0.73832"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.02599"
                        y3="-2.5606"
                        z3="-1.01697"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.64163"
                        y3="-2.52888"
                        z3="-0.30759"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.4208"
                        y3="0.93349"
                        z3="1.18037"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.41299"
                        y3="-0.51709"
                        z3="1.06027"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.9533"
                        y3="-0.52529"
                        z3="2.04852"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.10882"
                        y3="3.02679"
                        z3="-0.95135"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
               </bondArray>
               <formula concise="C 11 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</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/C11H20O2/c1-10(2,3)11(9(12)13)7-5-4-6-8-11/h12H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,9,7,8,5,6,10,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:9.3,13.1/rA:33OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s1s2s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23619.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=000185606.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000185606</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 33 10 4 5 6 10 11 12 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3839 0.9927 1.2104 1.5845 1.5456 1.5492 1.5297 1.5391 1.5398 1.5395 1.5341 1.1094 1.1077 1.5336 1.1074 1.1095 1.533 1.1084 1.1062 1.5329 1.1062 1.1091 1.1067 1.106 1.0951 1.095 1.0974 1.0957 1.096 1.0957 1.0967 1.0952 1.0959</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 4 4 4 5 5 6 3 3 3 11 11 12 3 3 3 7 7 14 3 3 3 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 2 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">33 5 6 10 6 10 10 11 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">112.16 111.3057 110.9971 108.0086 109.6757 109.7691 106.9705 110.3918 109.9735 109.9641 108.7302 108.788 108.9575 112.6136 109.7122 108.9198 109.1412 109.7344 106.5368 112.6749 108.9887 109.6761 109.5544 109.2944 106.4604 111.6988 109.5912 109.5382 109.9876 110.0579 105.7952 111.5291 109.5551 109.7303 110.1064 110.0965 105.6553 110.7891 109.9066 110.0363 109.9128 110.0222 106.0667 117.6013 112.3972 129.9963 112.0178 111.1779 112.1489 107.1361 106.8459 107.2143 111.9108 111.7905 110.9164 107.5393 107.1672 107.2675 112.3158 111.1717 112.0838 106.9686 106.8487 107.1325</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">33 33 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 4 4 5 5 6 6 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">2 3 11 12 13 11 12 13 11 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">1.0091 -179.7293 -56.637 63.3373 -176.6771 -179.102 -59.1277 60.858 63.9287 -176.097 -56.1113 -176.5554 61.6714 -54.5874 -53.3318 -175.105 68.6362 63.9204 -57.8529 -174.1116 176.8681 55.0395 -61.1466 53.4628 -68.3658 175.4481 -65.5285 172.6429 56.4568 -86.9339 92.2119 34.5883 -146.2659 153.5191 -27.3351 67.0913 -173.0731 -53.0484 -53.6289 66.2067 -173.7686 -172.1635 -52.3278 67.6969 63.0463 -57.6585 -177.3295 -175.9761 63.3191 -56.3519 -57.5483 -178.2531 62.0759 61.8677 -178.312 -58.4403 -59.1404 60.6799 -179.4484 -177.5319 -57.7116 62.1601 55.3098 -66.8388 177.5107 177.4061 55.2575 -60.393 -66.1963 171.6551 56.0046 -55.3891 -177.5496 66.88 66.1189 -56.0416 -171.612 -177.5897 60.2498 -55.3206 -55.2406 66.4235 -177.1296 66.68 -171.6559 -55.209 -177.1427 -55.4786 60.9683 55.2403 -66.4202 177.1375 177.0827 55.4222 -61.0201 -66.8178 171.5217 55.0794</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 7021 NPrTT= 34786 LenC2= 6815 LenP2D= 23577.</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= 170 RedAO= T EigKep= 1.61D-03 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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 13 out of a maximum of 198</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="93">0.00210 0.00254 0.00297 0.00407 0.00496 0.00529 0.00637 0.01059 0.01811 0.01920 0.02162 0.03539 0.03861 0.04010 0.04153 0.04362 0.04703 0.04744 0.04778 0.04900 0.05169 0.05234 0.05285 0.05383 0.05432 0.05488 0.05617 0.05630 0.05681 0.06002 0.06359 0.06459 0.07975 0.08096 0.08206 0.08222 0.08292 0.08471 0.08904 0.09213 0.12038 0.12213 0.13666 0.14850 0.14929 0.15493 0.15771 0.15894 0.15982 0.15999 0.16003 0.16007 0.16099 0.16237 0.16436 0.16695 0.16912 0.20749 0.22901 0.25789 0.26804 0.26935 0.27675 0.28284 0.28588 0.28625 0.28721 0.28943 0.29731 0.30045 0.31239 0.32629 0.32662 0.32810 0.32913 0.32931 0.32947 0.32994 0.33015 0.33049 0.33202 0.33971 0.34034 0.34117 0.34176 0.34199 0.34208 0.34252 0.34394 0.35334 0.46915 0.48685 0.86245</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.07303358D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054176 0.00000017</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="195">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="195">2.66505 1.88354 2.36730 3.06176 2.95233 2.95427 2.90471 2.93926 2.93986 2.93984 2.92593 2.08264 2.09450 2.92536 2.08967 2.08719 2.91984 2.09566 2.09281 2.92018 2.09268 2.09199 2.09820 2.09237 2.08735 2.09064 2.08461 2.08587 2.08840 2.09037 2.08808 2.08996 2.08626 1.88476 1.94706 1.94204 1.87731 1.89939 1.92403 1.87262 1.94460 1.92820 1.93442 1.88244 1.88797 1.88414 1.97347 1.92178 1.88526 1.90602 1.89862 1.87599 1.97845 1.88445 1.92246 1.88531 1.91065 1.87945 1.95479 1.90714 1.90456 1.91037 1.92675 1.85761 1.94247 1.90227 1.91583 1.92404 1.91823 1.85910 1.92959 1.90733 1.92523 1.90894 1.92631 1.86521 2.08777 1.98277 2.21244 1.95189 1.90550 1.95211 1.87520 1.88712 1.88945 1.95878 1.95980 1.90067 1.89218 1.87324 1.87541 1.95480 1.90917 1.95781 1.87712 1.87905 1.88277 0.00018 3.12130 -0.80988 1.28229 -2.91322 -2.93475 -0.84257 1.24510 1.30213 -2.88888 -0.80120 -3.06989 1.07591 -0.96790 -0.92054 -3.05792 1.18145 1.12875 -1.00863 -3.05245 3.08526 0.99741 -1.05047 0.93290 -1.15495 3.08036 -1.14877 3.04656 0.99868 -1.45380 1.66558 0.67261 -2.49120 2.73839 -0.42542 1.21220 -2.99815 -0.90743 -0.90682 1.16601 -3.02646 -2.94057 -0.86774 1.22298 1.23805 -0.89881 -2.97364 -2.91595 1.23038 -0.84445 -0.87970 -3.01656 1.19179 1.20472 -2.99904 -0.91063 -0.93193 1.14750 -3.04728 -2.96457 -0.88515 1.20326 0.96290 -1.15690 3.10165 3.10905 0.98925 -1.03539 -1.13145 3.03193 1.00729 -0.97769 -3.10335 1.14984 1.10967 -1.01599 -3.04598 -3.13164 1.02588 -1.00411 -0.96104 1.14094 -3.09654 1.15690 -3.02430 -0.97860 -3.08711 -0.98513 1.06057 0.96345 -1.13756 3.09832 3.07641 0.97540 -1.07190 -1.16269 3.01948 0.97218</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="195">0.00006 0.00000 0.00000 -0.00004 0.00000 0.00004 0.00002 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00005 -0.00004 -0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="195">-0.00006 -0.00002 0.00003 0.00001 0.00001 0.00002 -0.00012 -0.00001 0.00003 0.00001 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00003 0.00011 -0.00011 -0.00005 0.00003 -0.00001 -0.00005 0.00013 -0.00008 -0.00001 -0.00004 0.00005 -0.00005 0.00000 0.00009 0.00000 0.00000 -0.00003 -0.00005 0.00010 -0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00009 0.00004 0.00007 0.00000 -0.00003 0.00001 -0.00009 0.00008 -0.00066 -0.00061 -0.00052 -0.00069 -0.00064 -0.00055 -0.00067 -0.00063 -0.00053 -0.00027 -0.00023 -0.00024 -0.00015 -0.00011 -0.00012 -0.00017 -0.00013 -0.00014 0.00030 0.00028 0.00026 0.00023 0.00020 0.00018 0.00023 0.00020 0.00018 0.00028 0.00047 0.00027 0.00045 0.00021 0.00040 0.00051 0.00054 0.00051 0.00038 0.00041 0.00038 0.00034 0.00037 0.00034 0.00060 0.00062 0.00062 0.00061 0.00063 0.00063 0.00059 0.00061 0.00061 -0.00045 -0.00049 -0.00040 -0.00031 -0.00035 -0.00026 -0.00031 -0.00035 -0.00026 -0.00001 0.00001 0.00005 -0.00005 -0.00003 0.00001 -0.00009 -0.00007 -0.00003 -0.00013 -0.00014 -0.00012 -0.00004 -0.00005 -0.00003 -0.00007 -0.00008 -0.00006 0.00010 0.00011 0.00007 0.00008 0.00009 0.00005 0.00005 0.00006 0.00002 -0.00004 -0.00005 -0.00002 -0.00005 -0.00005 -0.00002 -0.00005 -0.00005 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="195">0.00017 0.00000 -0.00004 -0.00007 -0.00002 0.00006 0.00026 0.00001 0.00005 0.00004 -0.00004 -0.00001 0.00003 0.00004 0.00002 -0.00005 0.00005 -0.00002 0.00001 0.00004 0.00002 -0.00001 0.00000 0.00000 0.00004 0.00003 0.00002 0.00002 0.00002 0.00005 0.00000 0.00004 0.00000 -0.00008 -0.00012 0.00027 -0.00014 0.00005 -0.00003 -0.00001 -0.00024 0.00003 0.00007 0.00002 0.00002 0.00011 0.00004 -0.00006 -0.00006 0.00008 -0.00002 0.00002 0.00003 -0.00001 0.00003 -0.00007 -0.00003 0.00005 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00004 0.00004 -0.00003 0.00000 -0.00004 -0.00002 0.00006 -0.00004 0.00002 -0.00004 -0.00001 0.00002 0.00018 -0.00016 -0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00003 0.00002 0.00003 0.00006 -0.00003 0.00003 -0.00007 -0.00003 0.00013 -0.00006 -0.00003 -0.00001 0.00001 -0.00005 -0.00018 0.00029 0.00051 0.00040 0.00060 0.00035 0.00024 0.00044 0.00030 0.00019 0.00040 -0.00025 -0.00034 -0.00029 0.00004 -0.00005 0.00000 0.00003 -0.00006 -0.00001 -0.00008 -0.00001 -0.00008 -0.00014 -0.00006 -0.00013 -0.00011 -0.00004 -0.00011 -0.00013 0.00039 -0.00039 0.00013 -0.00036 0.00016 -0.00069 -0.00067 -0.00064 -0.00060 -0.00057 -0.00054 -0.00075 -0.00072 -0.00069 0.00008 -0.00003 -0.00001 -0.00019 -0.00029 -0.00028 -0.00010 -0.00021 -0.00019 -0.00032 -0.00029 -0.00041 -0.00008 -0.00004 -0.00017 -0.00017 -0.00013 -0.00026 -0.00003 -0.00004 -0.00007 -0.00002 -0.00004 -0.00006 0.00004 0.00002 0.00000 0.00019 0.00013 0.00015 0.00015 0.00008 0.00010 0.00015 0.00009 0.00011 0.00007 0.00003 0.00003 0.00009 0.00005 0.00005 0.00012 0.00007 0.00008 -0.00013 -0.00009 -0.00008 -0.00004 0.00000 0.00001 -0.00009 -0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="195">0.00011 -0.00002 -0.00001 -0.00006 -0.00001 0.00008 0.00014 0.00000 0.00007 0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00004 0.00006 -0.00001 0.00000 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00006 -0.00009 0.00038 -0.00025 -0.00001 0.00000 -0.00002 -0.00029 0.00016 -0.00001 0.00001 -0.00002 0.00016 -0.00001 -0.00007 0.00003 0.00008 -0.00002 -0.00001 -0.00002 0.00009 0.00001 -0.00007 -0.00003 0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00003 0.00004 -0.00003 0.00003 -0.00003 -0.00004 0.00007 -0.00005 0.00002 -0.00004 0.00001 -0.00002 0.00020 -0.00014 -0.00005 0.00001 0.00002 -0.00002 0.00003 -0.00004 0.00000 0.00004 0.00005 -0.00002 0.00001 -0.00007 -0.00003 0.00004 -0.00002 0.00004 -0.00001 -0.00001 -0.00004 -0.00028 0.00037 -0.00015 -0.00021 0.00008 -0.00034 -0.00041 -0.00011 -0.00037 -0.00044 -0.00014 -0.00052 -0.00057 -0.00053 -0.00011 -0.00016 -0.00012 -0.00014 -0.00019 -0.00015 0.00022 0.00027 0.00018 0.00010 0.00014 0.00005 0.00011 0.00016 0.00007 0.00015 0.00086 -0.00012 0.00058 -0.00014 0.00056 -0.00019 -0.00013 -0.00013 -0.00022 -0.00016 -0.00016 -0.00040 -0.00035 -0.00034 0.00068 0.00059 0.00061 0.00042 0.00033 0.00035 0.00049 0.00040 0.00042 -0.00078 -0.00078 -0.00082 -0.00039 -0.00039 -0.00043 -0.00048 -0.00048 -0.00052 -0.00003 -0.00003 -0.00002 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00003 0.00006 -0.00001 0.00002 0.00011 0.00004 0.00007 0.00008 0.00001 0.00005 0.00017 0.00014 0.00009 0.00018 0.00014 0.00010 0.00017 0.00013 0.00009 -0.00018 -0.00014 -0.00010 -0.00009 -0.00005 -0.00001 -0.00014 -0.00010 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="195">2.66517 1.88353 2.36728 3.06170 2.95232 2.95436 2.90485 2.93925 2.93993 2.93989 2.92592 2.08263 2.09451 2.92539 2.08967 2.08716 2.91990 2.09565 2.09281 2.92024 2.09269 2.09198 2.09819 2.09237 2.08738 2.09066 2.08463 2.08587 2.08841 2.09039 2.08809 2.08997 2.08627 1.88470 1.94697 1.94241 1.87705 1.89938 1.92403 1.87260 1.94431 1.92837 1.93441 1.88246 1.88795 1.88430 1.97346 1.92172 1.88528 1.90610 1.89860 1.87598 1.97843 1.88454 1.92248 1.88523 1.91062 1.87948 1.95482 1.90714 1.90454 1.91036 1.92676 1.85761 1.94249 1.90231 1.91581 1.92407 1.91820 1.85906 1.92966 1.90728 1.92525 1.90890 1.92632 1.86519 2.08796 1.98263 2.21240 1.95191 1.90552 1.95209 1.87523 1.88708 1.88946 1.95883 1.95985 1.90065 1.89219 1.87317 1.87538 1.95483 1.90915 1.95784 1.87711 1.87904 1.88273 -0.00010 3.12166 -0.81002 1.28208 -2.91313 -2.93508 -0.84298 1.24499 1.30177 -2.88932 -0.80134 -3.07041 1.07535 -0.96843 -0.92065 -3.05808 1.18133 1.12861 -1.00882 -3.05260 3.08548 0.99768 -1.05029 0.93300 -1.15481 3.08041 -1.14866 3.04672 0.99875 -1.45364 1.66644 0.67249 -2.49062 2.73825 -0.42486 1.21202 -2.99828 -0.90757 -0.90704 1.16585 -3.02662 -2.94097 -0.86808 1.22263 1.23873 -0.89822 -2.97303 -2.91552 1.23071 -0.84410 -0.87921 -3.01616 1.19221 1.20394 -2.99981 -0.91145 -0.93232 1.14711 -3.04771 -2.96506 -0.88563 1.20274 0.96287 -1.15693 3.10163 3.10898 0.98918 -1.03544 -1.13150 3.03188 1.00726 -0.97763 -3.10336 1.14986 1.10978 -1.01596 -3.04591 -3.13156 1.02589 -1.00407 -0.96087 1.14108 -3.09644 1.15708 -3.02416 -0.97850 -3.08694 -0.98500 1.06066 0.96328 -1.13770 3.09823 3.07632 0.97535 -1.07191 -1.16283 3.01938 0.97212</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">0.000063 0.000014 0.002364 0.000542</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.801791e-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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">10 33 10 4 5 6 10 11 12 13 7 14 15 8 16 17 9 18 19 9 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.4103 0.9967 1.2527 1.6202 1.5623 1.5633 1.5371 1.5554 1.5557 1.5557 1.5483 1.1021 1.1084 1.548 1.1058 1.1045 1.5451 1.109 1.1075 1.5453 1.1074 1.107 1.1103 1.1072 1.1046 1.1063 1.1031 1.1038 1.1051 1.1062 1.105 1.106 1.104</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="64">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 4 4 4 5 5 6 3 3 3 11 11 12 3 3 3 7 7 14 3 3 3 8 8 16 5 5 5 9 9 18 6 6 6 9 9 20 7 7 7 8 8 22 1 1 2 4 4 4 24 24 25 4 4 4 27 27 28 4 4 4 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">33 5 6 10 6 10 10 11 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 9 18 19 18 19 19 9 20 21 20 21 21 8 22 23 22 23 23 2 3 3 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="64">107.9888 111.5584 111.2706 107.5617 108.8268 110.2388 107.2932 111.4174 110.478 110.834 107.856 108.1728 107.9535 113.0712 110.1101 108.0172 109.2068 108.783 107.4863 113.3569 107.9709 110.1489 108.0202 109.4722 107.6846 112.0011 109.2708 109.1232 109.4564 110.3946 106.4333 111.2951 108.9921 109.769 110.2396 109.9064 106.5187 110.5575 109.2818 110.3077 109.3743 110.3693 106.8685 119.6202 113.6043 126.7636 111.8352 109.1772 111.8477 107.441 108.1241 108.2577 112.2299 112.2882 108.9006 108.4137 107.3287 107.4533 112.0015 109.3875 112.1741 107.5509 107.6616 107.8748</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="97">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="97">33 33 5 5 5 6 6 6 10 10 10 4 4 4 6 6 6 10 10 10 4 4 4 5 5 5 10 10 10 4 4 5 5 6 6 3 3 3 12 12 12 13 13 13 3 3 3 11 11 11 13 13 13 3 3 3 11 11 11 12 12 12 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 6 6 6 20 20 20 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="97">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="97">10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="97">2 3 11 12 13 11 12 13 11 12 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 2 1 2 1 2 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 9 18 19 9 18 19 9 18 19 9 20 21 9 20 21 9 20 21 8 22 23 8 22 23 8 22 23 7 22 23 7 22 23 7 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="97">0.0102 178.8371 -46.4026 73.47 -166.915 -168.1485 -48.276 71.3391 74.6067 -165.5207 -45.9057 -175.8917 61.6454 -55.4567 -52.743 -175.2058 67.6921 64.6726 -57.7903 -174.8924 176.7724 57.1473 -60.1874 53.4513 -66.1737 176.4915 -65.8198 174.5552 57.2204 -83.2964 95.4306 38.5377 -142.7353 156.8982 -24.3748 69.4541 -171.7812 -51.9922 -51.9571 66.8076 -173.4034 -168.4823 -49.7176 70.0714 70.9351 -51.498 -170.3769 -167.0715 70.4955 -48.3834 -50.4033 -172.8364 68.2847 69.0254 -171.8321 -52.1753 -53.3955 65.747 -174.5962 -169.8576 -50.7151 68.9417 55.1703 -66.2854 177.7114 178.1356 56.6798 -59.3234 -64.8274 173.7169 57.7137 -56.0175 -177.8089 65.881 63.5794 -58.212 -174.5221 -179.4299 58.7787 -57.5313 -55.0634 65.3712 -177.4186 66.2855 -173.2799 -56.0696 -176.8786 -56.444 60.7662 55.2017 -65.1776 177.5208 176.2655 55.8862 -61.4154 -66.6171 173.0036</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="97">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.103333"
                                 y3="2.039773"
                                 z3="-1.057743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.098833"
                                 y3="2.061659"
                                 z3="1.163023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.07082"
                                 y3="-0.137941"
                                 z3="0.002793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.571264"
                                 y3="-0.633198"
                                 z3="-0.115301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.748692"
                                 y3="-0.525588"
                                 z3="-1.249008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.606815"
                                 y3="-0.717117"
                                 z3="1.269791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.227374"
                                 y3="-0.134665"
                                 z3="-1.130342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.084884"
                                 y3="-0.323777"
                                 z3="1.381952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.870766"
                                 y3="-0.726398"
                                 z3="0.128982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.086024"
                                 y3="1.383526"
                                 z3="0.160504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.223809"
                                 y3="-0.068103"
                                 z3="-1.38953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.614121"
                                 y3="-2.171167"
                                 z3="-0.178166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.378773"
                                 y3="-0.159906"
                                 z3="1.107025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.314508"
                                 y3="-0.03841"
                                 z3="-2.146119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.662437"
                                 y3="-1.61803"
                                 z3="-1.410638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.51715"
                                 y3="-1.820752"
                                 z3="1.253819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.06561"
                                 y3="-0.370776"
                                 z3="2.174353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.32013"
                                 y3="0.969814"
                                 z3="-1.11996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.773194"
                                 y3="-0.474218"
                                 z3="-2.03058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.527555"
                                 y3="-0.79892"
                                 z3="2.277511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.169754"
                                 y3="0.769211"
                                 z3="1.550192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.912183"
                                 y3="-1.829374"
                                 z3="0.048253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.919621"
                                 y3="-0.38614"
                                 z3="0.214256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.775412"
                                 y3="-0.48231"
                                 z3="-2.298748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.293395"
                                 y3="-0.300357"
                                 z3="-1.422602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.126196"
                                 y3="1.022985"
                                 z3="-1.455391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.225373"
                                 y3="-2.628829"
                                 z3="0.738316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.025993"
                                 y3="-2.560604"
                                 z3="-1.016966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.641633"
                                 y3="-2.528882"
                                 z3="-0.307587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.420796"
                                 y3="0.933486"
                                 z3="1.180371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.412989"
                                 y3="-0.517091"
                                 z3="1.060268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.953296"
                                 y3="-0.525292"
                                 z3="2.048517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.108818"
                                 y3="3.026789"
                                 z3="-0.951345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O2/c1-10(2,3)11(9(12)13)7-5-4-6-8-11/h12H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,9,7,8,5,6,10,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:9.3,13.1/rA:33OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s1s2s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.220878 0.000000 2.422443 2.486998 0.000000 3.191832 3.326322 1.584474 0.000000 2.709909 3.637312 1.545599 2.584389 0.000000 3.677250 2.868961 1.549167 2.582547 2.530052 0.000000 3.188361 3.936318 2.562362 3.963394 1.534080 2.953997 0.000000 4.040640 3.241428 2.565867 3.962944 2.957717 1.533618 2.523428 0.000000 4.231463 4.202502 3.002521 4.449718 2.538184 2.535154 1.532970 1.532856 0.000000 1.383866 1.210402 1.529695 2.519758 2.515590 2.474519 3.053358 3.019878 3.632545 0.000000 3.008262 3.945496 2.564918 1.539093 3.010781 3.937720 4.459220 5.129456 5.356671 3.013297 0.000000 4.559403 4.691663 2.559010 1.539850 3.072054 3.023805 4.450962 4.419214 4.721854 3.884021 2.502399 0.000000 3.834375 3.183805 2.558605 1.539531 3.932639 3.041498 5.120844 4.475117 5.369836 2.921435 2.503044 2.506308 0.000000 2.382855 3.941010 2.185453 2.834454 1.109354 3.494929 2.167977 3.957645 3.490540 2.739131 2.648842 3.484408 4.225100 0.000000 3.753726 4.554489 2.173963 2.763551 1.107697 2.828328 2.174389 3.390723 2.835869 3.469585 3.276146 2.647199 4.208766 1.776847 0.000000 4.542243 3.932022 2.177757 2.765185 2.827579 1.107387 3.384077 2.171438 2.828847 3.438976 4.191888 2.591464 3.341606 3.844136 2.676105 0.000000 4.035559 2.639426 2.188264 2.826789 3.494277 1.109544 3.956006 2.169695 3.489829 2.675099 4.246683 3.405473 2.675568 4.340380 3.842396 1.775866 0.000000 2.649879 3.500788 2.864321 4.326885 2.173085 3.389999 1.108416 2.826355 2.177198 2.756868 4.668760 5.121628 5.321223 2.468205 3.086969 4.083237 4.211002 0.000000 3.942204 4.987816 3.512279 4.750567 2.170738 3.955331 1.106185 3.484505 2.176424 4.053047 5.054297 5.055651 6.040374 2.499683 2.479502 4.205968 5.002317 1.766274 0.000000 5.109175 4.040162 3.516076 4.749035 3.959217 2.170584 3.484940 1.106230 2.176977 4.009437 6.046217 5.006685 5.084332 5.004444 4.213318 2.476654 2.501024 3.835916 4.327288 0.000000 3.685455 2.639471 2.870112 4.328491 3.395798 2.174988 2.829412 1.109112 2.179014 2.719770 5.352238 5.094188 4.663556 4.213894 4.091141 3.086559 2.473170 2.681896 3.838253 1.765234 0.000000 5.028604 5.044707 3.429478 4.643155 2.839619 2.836193 2.174877 2.174856 1.106702 4.395972 5.616735 4.544834 5.648215 3.843272 2.689681 2.681352 3.840675 3.090421 2.485420 2.485833 3.091871 0.000000 4.866949 4.799985 4.003741 5.506311 3.495051 3.492618 2.175979 2.175698 1.105958 4.379475 6.357280 5.827745 6.365374 4.323092 3.842796 3.836093 4.323843 2.485380 2.522170 2.522946 2.486281 1.767884 0.000000 3.270603 4.611567 2.884669 2.198155 2.734031 4.297047 4.184295 5.336157 5.247897 3.518991 1.095128 2.715717 3.473799 2.141987 2.832262 4.434862 4.838433 4.502407 4.556511 6.289508 5.651989 5.412628 6.225579 0.000000 3.973138 4.740232 3.527481 2.187591 4.052077 4.757553 5.530982 6.065637 6.370699 3.953342 1.095011 2.805087 2.693561 3.689046 4.169534 4.898478 4.921987 5.763384 6.099456 6.915407 6.310901 6.558240 7.396909 1.762104 0.000000 2.298686 3.470610 2.774639 2.201530 3.271949 4.233665 4.516568 5.253330 5.526320 2.627434 1.097424 3.477949 2.833549 2.749673 3.841020 4.734336 4.463365 4.459278 5.155238 6.237892 5.249106 5.981819 6.428472 1.760742 1.764841 0.000000 5.126465 4.842535 2.842272 2.197918 3.502858 2.700745 4.651258 4.084768 4.557289 4.210816 3.475906 1.095682 2.749883 4.171507 3.033734 1.988748 2.971135 5.382751 5.319556 4.449961 4.871623 4.270209 5.636955 3.759501 3.790523 4.354260 0.000000 4.692167 5.193967 2.796705 2.196637 2.710100 3.360620 4.059856 4.520593 4.456707 4.222101 2.790363 1.095966 3.479181 3.071383 1.973378 2.843437 4.021375 4.865285 4.451319 5.156046 5.281171 4.144710 5.541056 2.554193 3.227130 3.774225 1.767886 0.000000 5.279991 5.449917 3.524488 2.185471 4.048921 4.040177 5.487844 5.482426 5.816020 4.696508 2.720406 1.095669 2.771691 4.280353 3.600452 3.594071 4.259884 6.125350 6.042408 6.032910 6.121945 5.608993 6.921974 2.983876 2.575728 3.768141 1.763433 1.764800 0.000000 3.406415 2.581586 2.838491 2.203399 4.251639 3.449480 5.299606 4.682147 5.644578 2.587243 2.765208 3.483564 1.096655 4.414975 4.767587 4.027747 2.978475 5.269651 6.266528 5.356410 4.608351 6.111935 6.547952 3.811203 3.009861 2.653684 3.783456 4.356883 3.775021 0.000000 4.688000 4.200493 3.525919 2.188011 4.759455 4.030228 6.062897 5.510668 6.355838 3.935812 2.759937 2.739637 1.095158 4.940070 4.891476 4.145237 3.655577 6.311334 6.915493 6.070517 5.749923 6.538659 7.382415 3.737092 2.495179 3.218107 3.057573 3.766775 2.552121 1.761546 0.000000 4.432919 3.303854 2.806910 2.199932 4.263146 2.682793 5.266473 4.097782 5.195828 3.270303 3.478846 2.789635 1.095876 4.793220 4.472347 2.900494 2.028717 5.526007 6.243505 4.495035 4.350127 5.419831 6.154269 4.351115 3.727617 3.834635 2.582899 3.794677 3.168502 1.760758 1.762784 0.000000 0.992749 2.324248 3.305653 4.029047 3.666512 4.411622 3.935051 4.634964 4.912376 1.984198 3.774063 5.466488 4.420928 3.316947 4.730764 5.362205 4.619942 3.187376 4.661308 5.657917 4.067706 5.805856 5.406943 4.111789 4.629634 2.887751 6.007301 5.662550 6.139630 3.777747 5.246258 5.001855 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0558442 0.7123376 0.6384930</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.88514 -9.88511 -9.88269 -9.88166 -9.88097 -9.87769 -9.87152 -9.86972 -1.03005 -0.93895 -0.77769 -0.72850 -0.67171 -0.66761 -0.62195 -0.61389 -0.59038 -0.54681 -0.53809 -0.49533 -0.48510 -0.44180 -0.41997 -0.41351 -0.40642 -0.38903 -0.38372 -0.37634 -0.36909 -0.36455 -0.35056 -0.34522 -0.33082 -0.32428 -0.31959 -0.31508 -0.31174 -0.29545 -0.29418 -0.28253 -0.27921 -0.27075 -0.26759 -0.25110 -0.24755 -0.22450</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9907 3.0679 -4.0585 0.2728 0.1300 -5.1094</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.0344 41.6754 0.5039 -0.1069 6.6417 1.1677 2.1314 -2.3883 -16.7745 0.6644</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1541.9136 -715.8132 -658.0375 -4.3188 -28.3377 -26.2577 -54.4359 -31.9173 -3.9985 -392.3699 -374.8555 -252.6943 3.0671 -7.7775 -8.2416</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.200744"
                                 y3="2.159753"
                                 z3="-0.917123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.026599"
                                 y3="1.970626"
                                 z3="1.371651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.051779"
                                 y3="-0.122221"
                                 z3="0.009179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.587034"
                                 y3="-0.623388"
                                 z3="-0.120862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.767622"
                                 y3="-0.441379"
                                 z3="-1.282145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.659044"
                                 y3="-0.784108"
                                 z3="1.234188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.265289"
                                 y3="-0.068658"
                                 z3="-1.158009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.15348"
                                 y3="-0.399716"
                                 z3="1.35795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.929233"
                                 y3="-0.739398"
                                 z3="0.065371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.078557"
                                 y3="1.393919"
                                 z3="0.260788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.205723"
                                 y3="-0.209886"
                                 z3="-1.486685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.664702"
                                 y3="-2.173314"
                                 z3="-0.011693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.464472"
                                 y3="-0.018278"
                                 z3="1.012334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.333144"
                                 y3="0.086245"
                                 z3="-2.146686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.685714"
                                 y3="-1.528839"
                                 z3="-1.480106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.597011"
                                 y3="-1.881468"
                                 z3="1.112674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.13228"
                                 y3="-0.519661"
                                 z3="2.168264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.362542"
                                 y3="1.032801"
                                 z3="-1.073425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.789785"
                                 y3="-0.358898"
                                 z3="-2.089218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.593362"
                                 y3="-0.936381"
                                 z3="2.220983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.245003"
                                 y3="0.681055"
                                 z3="1.57948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.938572"
                                 y3="-1.840103"
                                 z3="-0.080114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.985103"
                                 y3="-0.418039"
                                 z3="0.153866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.756876"
                                 y3="-0.768797"
                                 z3="-2.327069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.288586"
                                 y3="-0.436355"
                                 z3="-1.478591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.079526"
                                 y3="0.867899"
                                 z3="-1.685046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.459002"
                                 y3="-2.530651"
                                 z3="1.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.966747"
                                 y3="-2.677774"
                                 z3="-0.704293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.688022"
                                 y3="-2.500266"
                                 z3="-0.275401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.603522"
                                 y3="1.071189"
                                 z3="0.891201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.466086"
                                 y3="-0.486744"
                                 z3="0.990945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.030699"
                                 y3="-0.191403"
                                 z3="2.012679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.228713"
                                 y3="3.121638"
                                 z3="-0.657386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O2/c1-10(2,3)11(9(12)13)7-5-4-6-8-11/h12H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,9,7,8,5,6,10,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:9.3,13.1/rA:33OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s1s2s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.303168 0.000000 2.467312 2.497393 0.000000 3.209627 3.375125 1.620212 0.000000 2.799439 3.673035 1.562305 2.631750 0.000000 3.746157 2.842106 1.563334 2.628091 2.541885 0.000000 3.332441 3.976256 2.594996 4.027877 1.548334 2.968922 0.000000 4.155624 3.220475 2.599876 4.028444 2.982019 1.548035 2.540108 0.000000 4.378028 4.217528 3.044750 4.521594 2.564601 2.553799 1.545113 1.545295 0.000000 1.410285 1.252720 1.537109 2.547683 2.542632 2.497072 3.105758 3.066412 3.692700 0.000000 3.155873 4.203963 2.623885 1.555388 2.989349 3.992465 4.485301 5.208708 5.390458 3.186015 0.000000 4.662450 4.665754 2.609395 1.555706 3.244973 2.980253 4.603091 4.427198 4.813138 3.913471 2.514628 0.000000 3.686609 3.166714 2.614997 1.555696 3.986236 3.223673 5.204188 4.646550 5.523478 2.872580 2.519675 2.516434 0.000000 2.469068 4.007369 2.199859 2.880039 1.102084 3.506285 2.175929 3.978977 3.509212 2.770459 2.639913 3.695293 4.221017 0.000000 3.835162 4.570138 2.177256 2.798708 1.108363 2.814734 2.175071 3.388778 2.836388 3.486737 3.178064 2.845354 4.291587 1.782451 0.000000 4.592162 3.910829 2.175679 2.806141 2.799664 1.105808 3.350437 2.162947 2.800075 3.451124 4.172070 2.542582 3.585278 3.816405 2.618152 0.000000 4.099972 2.619421 2.203062 2.864769 3.509289 1.104496 3.977087 2.180882 3.506193 2.710112 4.349813 3.273519 2.886292 4.361910 3.825615 1.784590 0.000000 2.804441 3.544843 2.887049 4.387424 2.181866 3.395312 1.108975 2.829734 2.181441 2.805262 4.752274 5.255963 5.362390 2.483207 3.088550 4.048344 4.229983 0.000000 4.081749 5.033520 3.540307 4.806343 2.178833 3.970628 1.107468 3.505641 2.192369 4.101497 5.033921 5.239339 6.110881 2.497307 2.483323 4.168763 5.021387 1.775161 0.000000 5.219270 4.004529 3.542838 4.801866 3.981238 2.176818 3.504020 1.107398 2.190496 4.051149 6.107849 4.964469 5.280665 5.023035 4.205732 2.471225 2.496669 3.845007 4.353148 0.000000 3.794898 2.620375 2.895912 4.390586 3.410485 2.186594 2.838367 1.107031 2.185951 2.765150 5.477601 5.095591 4.794776 4.230050 4.083636 3.082256 2.500396 2.678703 3.851965 1.774536 0.000000 5.153129 5.041976 3.449825 4.686488 2.848567 2.835271 2.180180 2.181538 1.110317 4.436010 5.576722 4.615825 5.805633 3.843149 2.670624 2.628186 3.830671 3.093874 2.500521 2.496183 3.097019 0.000000 5.031236 4.825192 4.050291 5.582683 3.523472 3.516215 2.191082 2.192030 1.107232 4.450613 6.407891 5.918504 6.518726 4.345532 3.845739 3.813148 4.348835 2.498776 2.542382 2.545308 2.503664 1.781078 0.000000 3.603596 4.917198 2.963693 2.217508 2.751756 4.303424 4.246730 5.385766 5.261583 3.767108 1.104578 2.709637 3.495080 2.265351 2.694672 4.314007 4.882520 4.667653 4.571293 6.295827 5.777390 5.314484 6.264854 0.000000 4.073057 4.955603 3.576179 2.184877 4.060965 4.802487 5.575258 6.137050 6.413808 4.084070 1.106321 2.793889 2.656814 3.719729 4.121721 4.888851 5.000881 5.853019 6.109457 6.966648 6.420359 6.534810 7.454649 1.782293 0.000000 2.405913 3.843685 2.821789 2.216564 3.159555 4.330222 4.475749 5.365167 5.543919 2.840219 1.103129 3.495878 2.865197 2.577804 3.665093 4.748695 4.654611 4.487009 5.037716 6.352037 5.421586 5.923715 6.466449 1.787476 1.790399 0.000000 5.225456 4.737350 2.964265 2.222133 3.819284 2.754235 4.964027 4.208379 4.833392 4.227588 3.491127 1.103793 2.706102 4.476437 3.437299 2.158408 2.812960 5.626031 5.691002 4.519348 4.935232 4.583521 5.902385 3.787292 3.733295 4.382959 0.000000 4.902420 5.176972 2.806610 2.223881 2.888496 3.160201 4.178445 4.379293 4.419088 4.277727 2.870134 1.105132 3.501843 3.377871 2.156980 2.526027 3.757245 4.998879 4.626741 4.925856 5.178096 4.042624 5.510322 2.627147 3.318800 3.843429 1.791733 0.000000 5.321102 5.457548 3.561721 2.181450 4.146567 4.053012 5.588112 5.524516 5.896637 4.718207 2.635462 1.106175 2.805084 4.395359 3.711748 3.619545 4.224736 6.215110 6.154815 6.047370 6.155982 5.668554 7.003608 2.841541 2.463345 3.701607 1.780261 1.782763 0.000000 3.198179 2.771345 2.951877 2.220160 4.286712 3.768834 5.404057 5.001049 5.879762 2.622408 2.730153 3.496198 1.104965 4.338534 4.816878 4.360120 3.412669 5.340695 6.325805 5.727675 4.912650 6.335131 6.794957 3.802581 2.891006 2.636843 3.781246 4.390826 3.758110 0.000000 4.615964 4.244253 3.571307 2.187607 4.805547 4.142982 6.135264 5.632210 6.466888 3.942763 2.793531 2.663604 1.105961 4.960564 4.942621 4.297538 3.786213 6.367382 6.974215 6.199361 5.858897 6.633129 7.498376 3.743016 2.476419 3.304320 2.864681 3.731104 2.502656 1.783570 0.000000 4.178565 3.016904 2.816899 2.221587 4.330006 2.862179 5.340772 4.240215 5.356607 3.064838 3.503787 2.856572 1.104002 4.792198 4.622465 3.251336 2.193271 5.506658 6.331720 4.688318 4.385256 5.638408 6.300510 4.386545 3.719038 3.846774 2.607657 3.833532 3.316358 1.783250 1.786478 0.000000 0.996728 2.341510 3.316358 4.019715 3.752078 4.429561 4.080277 4.704929 5.040099 1.962295 3.961737 5.524083 4.200673 3.427435 4.810403 5.370846 4.623166 3.354241 4.824480 5.719845 4.132709 5.914711 5.562705 4.500956 4.764086 3.092076 6.020755 5.846372 6.148163 3.498882 5.120351 4.620892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0364801 0.6879633 0.6179290</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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 7021 NPrTT= 34786 LenC2= 6803 LenP2D= 23427.</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= 170 RedAO= T EigKep= 1.70D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33.</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">-580.455640667650</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.600976717259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145336049609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.768043691679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167066974420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.849078388417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.918965303261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.741090390599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.892012002182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854267886225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113177495625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854582467332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000314581108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854737759710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000155292377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854743943398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006183689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854868745219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124801820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854868920884</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854868879704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000041179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854869006965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000127261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854869016933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854869017036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854869017049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.854869017065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-580.854869017</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.784156967563e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.208658108773e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.121803214090e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108247756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107356 IEndB=      107356 NGot=   402653184 MDV=   296905449</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905449 LenY=   296876108</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=  14535 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">-2.53712371e-02 -3.03909487e-01 -5.01445259e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001263908 0.004040092 -0.030226285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165852 0.025974917 0.063743890</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003081346 -0.000614853 0.003777316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005314078 0.000678171 -0.000122522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002405215 0.000786159 -0.011537288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003747633 -0.001305401 0.009337084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004573799 0.000733216 -0.005679696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003970758 0.001480612 0.006603089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007976746 0.000131801 0.000574069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000892682 -0.019979673 -0.041096901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003168555 0.003175691 -0.004164015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001034047 -0.003213330 0.000663356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002642449 0.001746593 0.003937392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002304735 -0.001913662 0.003383530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002469537 0.000611838 0.001646436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002364147 0.001340079 -0.001156181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002904645 -0.000358416 -0.002520861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282633 -0.000063511 0.000902372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000114471 -0.000507105 -0.001102180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059180 -0.000821671 0.000840947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000264118 -0.000598983 -0.001043604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001459893 -0.002155442 -0.000357016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001271213 0.000477918 0.000135068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002304146 -0.003007617 -0.004871332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006714758 -0.003576550 0.001762937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162484 0.002906741 0.000237915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000232965 -0.002847821 0.004624799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001444844 -0.002435086 -0.004370780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006687376 0.000108586 -0.000847863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000065930 0.005211969 -0.000350452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006070519 -0.003582013 -0.002311282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001166920 -0.002398999 0.004325129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000292097 -0.000024246 0.005262928</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.063743890</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009385587</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">-580.863291847648</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863339976083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048128435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863439685011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099708928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863439020173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000664838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863440121329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001101156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863440170895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863440236816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863440238607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863440238705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863440238701</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">-580.863440239</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.778256219988e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.184371212315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.110040574770e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108247756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107356 IEndB=      107356 NGot=   402653184 MDV=   296905449</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905449 LenY=   296876108</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=  14535 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="170">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="170">-18.806942 -18.761394 -10.029032 -9.925988 -9.922482 -9.889044 -9.886694 -9.886067 -9.884406 -9.882667 -9.882218 -9.877531 -9.875304 -1.012476 -0.929660 -0.768827 -0.724219 -0.669401 -0.664524 -0.617717 -0.610732 -0.587303 -0.543628 -0.534767 -0.493006 -0.480690 -0.435834 -0.419211 -0.412121 -0.402278 -0.384769 -0.383300 -0.376037 -0.366004 -0.363047 -0.350796 -0.343806 -0.328247 -0.324984 -0.319923 -0.313232 -0.311501 -0.296398 -0.294059 -0.283041 -0.279316 -0.273169 -0.267394 -0.251539 -0.249169 -0.224938 -0.051035 0.037554 0.078458 0.092187 0.104075 0.108586 0.109638 0.113479 0.119177 0.121815 0.126435 0.134706 0.143529 0.149748 0.157123 0.158385 0.170315 0.175450 0.177340 0.179411 0.183229 0.195682 0.197490 0.202493 0.207726 0.213224 0.218572 0.223858 0.233620 0.238441 0.247860 0.262070 0.272929 0.279574 0.294417 0.297672 0.307126 0.315480 0.318059 0.328359 0.338964 0.356396 0.360818 0.376029 0.382592 0.387101 0.401987 0.409048 0.416926 0.427108 0.435380 0.448290 0.453749 0.482887 0.489502 0.496676 0.526023 0.528502 0.533177 0.561775 0.568185 0.579574 0.602856 0.633150 0.677947 0.687737 0.718552 0.744342 0.788178 0.805050 0.812095 0.839128 0.859807 0.872036 0.896666 0.927954 0.959809 0.973512 0.977332 1.005665 1.015533 1.031595 1.046779 1.061659 1.091918 1.103984 1.128460 1.135333 1.148537 1.157868 1.167192 1.178314 1.190190 1.200571 1.225612 1.241557 1.269860 1.289982 1.329691 1.365625 1.369805 1.419187 1.451535 1.500776 1.672601 1.823866 22.411071 22.517726 22.579838 22.615146 22.641466 22.657003 22.673171 22.689164 22.696182 22.709434 22.714584 41.479099 41.593632</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="170">29.115649 29.116341 15.956192 15.958826 15.961400 15.956869 15.956826 15.957841 15.958413 15.956093 15.957720 15.955923 15.955887 2.500153 2.857339 1.323607 1.323404 1.477607 1.396335 1.332175 1.333588 1.670384 1.435318 1.499397 1.300938 1.444307 1.035821 1.738051 1.530013 1.255218 1.009507 1.127387 1.124013 1.227439 1.397496 1.658969 1.120141 1.172853 1.290154 1.240796 1.294037 1.227080 1.311247 1.161102 1.275202 1.381450 1.593887 1.903591 1.427749 1.382877 2.368201 2.285126 1.530838 1.103284 1.086939 1.238637 1.133011 1.344698 1.122551 1.205780 1.110239 1.187925 0.964910 1.475545 1.530996 1.336716 1.241395 1.036504 1.118731 1.309206 1.098449 1.186425 1.475070 1.206008 1.361723 1.323114 1.576190 1.361012 1.289449 1.378333 1.290568 1.501214 1.207382 1.674671 1.562912 1.572979 1.444723 1.378280 1.418378 1.492222 1.649766 1.538694 1.647701 1.799422 1.660624 1.447351 1.978492 1.819090 2.182319 2.153656 2.367033 2.398094 2.373338 2.451963 2.172172 2.267272 2.967726 2.333013 2.120283 2.146982 1.989072 2.065281 2.170875 2.068272 2.558980 1.940125 1.967093 2.369125 2.492335 2.137025 2.614622 2.196041 2.869351 2.863888 2.751533 3.061685 2.827131 2.923379 3.105639 3.118881 2.966875 2.988329 2.898886 2.860896 2.797410 2.777831 2.675913 2.715251 2.734890 2.684450 2.785730 2.728661 2.673640 2.815455 2.698198 2.828426 2.744576 2.854839 2.859540 2.811972 2.907042 3.022529 2.775703 3.079981 2.970792 4.877900 5.335156 57.409723 57.410514 57.403816 57.410476 57.400223 57.399940 57.402393 57.366609 57.394800 57.386729 57.392689 105.852252 105.837074</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.778256219988D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2606.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T13:42:40.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O 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 H H H H</array>
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                                rows="170">1.13238 0.85932 0.95256 0.90014 1.26157 1.01708 1.16224 0.51532 0.23609 0.39091 1.13252 0.85914 0.97341 0.86395 1.02068 1.25232 1.10646 0.37208 0.38304 0.27266 1.17441 0.81387 0.72206 0.58081 0.86396 0.81409 0.88616 -0.04125 -0.05126 -0.06952 1.17446 0.81395 0.72601 0.51171 0.81908 0.84941 0.86186 0.02126 -0.02648 -0.05220 1.17427 0.81415 0.71905 0.67435 0.86720 0.91644 0.87929 0.07902 0.20440 0.16094 1.17428 0.81415 0.71878 0.67305 0.87150 0.90458 0.88653 0.10366 0.19410 0.15024 1.17429 0.81421 0.72032 0.64631 0.85918 0.90599 0.89189 0.08838 0.19564 0.12852 1.17428 0.81422 0.71990 0.64343 0.85353 0.92185 0.88421 0.08039 0.21535 0.12475 1.17430 0.81427 0.72294 0.62221 0.89803 0.89859 0.85647 0.15621 0.17768 0.06349 1.17473 0.81370 0.80740 0.31365 0.69472 0.91228 0.79678 0.21247 0.13519 0.06441 1.17425 0.81423 0.72133 0.72857 0.90388 0.92961 0.87447 0.20674 0.25811 0.15296 1.17426 0.81423 0.72336 0.72140 0.91779 0.86157 0.92265 0.24756 0.14070 0.24320 1.17425 0.81422 0.72221 0.72608 0.89636 0.91515 0.89451 0.20535 0.21303 0.18742 0.51557 0.23824 0.51455 0.29006 0.51647 0.26863 0.51384 0.26318 0.51409 0.27256 0.51479 0.29067 0.51484 0.29187 0.51343 0.25596 0.51364 0.30242 0.51519 0.28266 0.51353 0.26237 0.51099 0.28341 0.51022 0.23646 0.51340 0.25654 0.51287 0.27064 0.51054 0.27313 0.51271 0.25858 0.51107 0.27856 0.51194 0.26113 0.47307 0.15430</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.427617 -0.236255 0.306679 0.300938 -0.489121 -0.490864 -0.424736 -0.431908 -0.384205 0.074659 -0.764143 -0.766715 -0.748584 0.246196 0.195393 0.214894 0.222975 0.213349 0.194543 0.193290 0.230613 0.183934 0.202146 0.224100 0.205593 0.253316 0.230062 0.216493 0.216329 0.228712 0.210377 0.226928 0.372628</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">-8.25685764e-02 -3.19317550e-01 -5.20341199e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2099 -0.8116 -1.3226</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5659</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.6509 -77.4324 -86.1316</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.1686 -0.2135 -4.3582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4208 3.6392 -5.0599 -0.1686 -0.2135 -4.3582</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.9666 44.2947 -4.4139 -2.3674 5.9325 -0.0132 1.9001 -6.1395 -14.6012 0.3511</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1604.1579 -713.8291 -669.2162 -0.3669 -26.4918 -31.9209 -45.8438 -33.7668 -14.2234 -405.1644 -387.0699 -266.4210 0.3010 -7.4847 -7.1898</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">-580.8634402</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.169E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.942E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.0562972,2.7056483,-3.7619455,-0.1253673,-0.1587382,-3.2401977</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0825686 -0.3193176 -0.5203412</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.200744"
                        y3="2.15975278"
                        z3="-0.9171227">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008050 -0.000000314 -0.000091801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000029683 -0.000021594 0.000008655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000003651 -0.000051175 -0.000025262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005544 0.000012949 -0.000000749</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000009435 0.000000853 -0.000013500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000005679 -0.000001187 0.000022262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000006857 -0.000001215 -0.000013163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002352 -0.000006796 0.000015316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000019039 0.000008326 0.000003085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000097598 0.000051208 0.000073499</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000023080 0.000005416 0.000005084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000015070 -0.000013662 0.000000829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000013580 0.000027997 0.000002056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000013284 -0.000006192 0.000006844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002661 -0.000008277 0.000000210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000022552 0.000010076 0.000008813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006334 0.000004789 -0.000009565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000299 -0.000003429 -0.000000707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004905 -0.000003678 -0.000003067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000069 0.000008877 0.000004754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000918 0.000005939 -0.000003279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001720 0.000004771 0.000001787</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002499 0.000000264 0.000000126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000008399 -0.000008554 -0.000010917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006987 -0.000006071 0.000004376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000007023 0.000007869 -0.000000785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000016637 -0.000005602 0.000005604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005688 -0.000008243 0.000001698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000006962 -0.000003855 0.000002005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003142 0.000008435 -0.000001290</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003438 -0.000000566 -0.000002375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000001414 0.000000568 0.000009587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000000144 -0.000007931 -0.000000129</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.02659896"
                        y3="1.97062634"
                        z3="1.37165104"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.05177916"
                        y3="-0.12222053"
                        z3="0.00917905"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.58703424"
                        y3="-0.62338815"
                        z3="-0.12086227"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.76762195"
                        y3="-0.44137857"
                        z3="-1.28214462"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65904442"
                        y3="-0.7841083"
                        z3="1.23418773"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.26528944"
                        y3="-0.06865834"
                        z3="-1.15800882"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.15348011"
                        y3="-0.39971645"
                        z3="1.35794978"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.92923328"
                        y3="-0.7393984"
                        z3="0.06537139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.07855664"
                        y3="1.39391921"
                        z3="0.2607878"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.20572338"
                        y3="-0.20988608"
                        z3="-1.4866849"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.66470219"
                        y3="-2.17331382"
                        z3="-0.01169271"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.46447195"
                        y3="-0.01827845"
                        z3="1.01233427"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.3331435"
                        y3="0.08624467"
                        z3="-2.14668633"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.68571393"
                        y3="-1.528839"
                        z3="-1.48010601"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5970114"
                        y3="-1.88146754"
                        z3="1.11267363"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.1322801"
                        y3="-0.51966109"
                        z3="2.16826387"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.36254228"
                        y3="1.03280078"
                        z3="-1.07342523"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.78978522"
                        y3="-0.35889807"
                        z3="-2.08921815"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5933619"
                        y3="-0.93638091"
                        z3="2.22098278"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.24500299"
                        y3="0.68105466"
                        z3="1.57948021"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.93857208"
                        y3="-1.84010326"
                        z3="-0.08011369"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.98510267"
                        y3="-0.41803923"
                        z3="0.15386559"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.7568761"
                        y3="-0.76879702"
                        z3="-2.32706947"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.28858604"
                        y3="-0.43635521"
                        z3="-1.47859054"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.07952644"
                        y3="0.86789899"
                        z3="-1.68504562"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.45900213"
                        y3="-2.53065124"
                        z3="1.01219984"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.96674683"
                        y3="-2.67777353"
                        z3="-0.70429287"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.68802159"
                        y3="-2.50026553"
                        z3="-0.27540126"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.603522"
                        y3="1.07118913"
                        z3="0.89120069"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.46608643"
                        y3="-0.48674382"
                        z3="0.99094457"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.03069918"
                        y3="-0.1914035"
                        z3="2.01267887"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.22871302"
                        y3="3.12163751"
                        z3="-0.65738592"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H20O2/c1-10(2,3)11(9(12)13)7-5-4-6-8-11/h12H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,9,7,8,5,6,10,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:9.3,13.1/rA:33OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s1s2s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000185606</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Oct-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H20O2)]</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="-0.20074"
                        y3="2.15975"
                        z3="-0.91712"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.0266"
                        y3="1.97063"
                        z3="1.37165"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.05178"
                        y3="-0.12222"
                        z3="0.00918"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.58703"
                        y3="-0.62339"
                        z3="-0.12086"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.76762"
                        y3="-0.44138"
                        z3="-1.28215"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.65904"
                        y3="-0.78411"
                        z3="1.23419"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.26529"
                        y3="-0.06866"
                        z3="-1.15801"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.15348"
                        y3="-0.39972"
                        z3="1.35795"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.92923"
                        y3="-0.7394"
                        z3="0.06537"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.07856"
                        y3="1.39392"
                        z3="0.26079"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.20572"
                        y3="-0.20989"
                        z3="-1.48669"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6647"
                        y3="-2.17331"
                        z3="-0.01169"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.46447"
                        y3="-0.01828"
                        z3="1.01233"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.33314"
                        y3="0.08625"
                        z3="-2.14669"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.68571"
                        y3="-1.52884"
                        z3="-1.48011"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.59701"
                        y3="-1.88147"
                        z3="1.11267"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.13228"
                        y3="-0.51966"
                        z3="2.16826"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.36254"
                        y3="1.0328"
                        z3="-1.07343"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.78979"
                        y3="-0.3589"
                        z3="-2.08922"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.59336"
                        y3="-0.93638"
                        z3="2.22098"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.2450"
                        y3="0.68106"
                        z3="1.57948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.93857"
                        y3="-1.8401"
                        z3="-0.08011"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.9851"
                        y3="-0.41804"
                        z3="0.15387"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.75688"
                        y3="-0.7688"
                        z3="-2.32707"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.28859"
                        y3="-0.43636"
                        z3="-1.47859"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.07953"
                        y3="0.8679"
                        z3="-1.68505"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.4590"
                        y3="-2.53065"
                        z3="1.0122"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.96675"
                        y3="-2.67777"
                        z3="-0.70429"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.68802"
                        y3="-2.50027"
                        z3="-0.2754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.60352"
                        y3="1.07119"
                        z3="0.8912"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.46609"
                        y3="-0.48674"
                        z3="0.99095"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.0307"
                        y3="-0.1914"
                        z3="2.01268"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.22871"
                        y3="3.12164"
                        z3="-0.65739"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a33" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <formula concise="C 11 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">164.11649999999997</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/C11H20O2/c1-10(2,3)11(9(12)13)7-5-4-6-8-11/h12H,4-8H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,9,7,8,5,6,10,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:9.3,13.1/rA:33OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s1s2s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24353.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=000185606-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">000185606</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 16 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000584 0.000104 0.027203 0.006961</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.663850e-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">915.6415721997</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.200744"
                                 y3="2.159753"
                                 z3="-0.917123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.026599"
                                 y3="1.970626"
                                 z3="1.371651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.051779"
                                 y3="-0.122221"
                                 z3="0.009179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.587034"
                                 y3="-0.623388"
                                 z3="-0.120862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.767622"
                                 y3="-0.441379"
                                 z3="-1.282145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.659044"
                                 y3="-0.784108"
                                 z3="1.234188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.265289"
                                 y3="-0.068658"
                                 z3="-1.158009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.15348"
                                 y3="-0.399716"
                                 z3="1.35795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.929233"
                                 y3="-0.739398"
                                 z3="0.065371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.078557"
                                 y3="1.393919"
                                 z3="0.260788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.205723"
                                 y3="-0.209886"
                                 z3="-1.486685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.664702"
                                 y3="-2.173314"
                                 z3="-0.011693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.464472"
                                 y3="-0.018278"
                                 z3="1.012334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.333144"
                                 y3="0.086245"
                                 z3="-2.146686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.685714"
                                 y3="-1.528839"
                                 z3="-1.480106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.597011"
                                 y3="-1.881468"
                                 z3="1.112674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.13228"
                                 y3="-0.519661"
                                 z3="2.168264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.362542"
                                 y3="1.032801"
                                 z3="-1.073425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.789785"
                                 y3="-0.358898"
                                 z3="-2.089218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.593362"
                                 y3="-0.936381"
                                 z3="2.220983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.245003"
                                 y3="0.681055"
                                 z3="1.57948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.938572"
                                 y3="-1.840103"
                                 z3="-0.080114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.985103"
                                 y3="-0.418039"
                                 z3="0.153866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.756876"
                                 y3="-0.768797"
                                 z3="-2.327069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.288586"
                                 y3="-0.436355"
                                 z3="-1.478591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.079526"
                                 y3="0.867899"
                                 z3="-1.685046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.459002"
                                 y3="-2.530651"
                                 z3="1.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.966747"
                                 y3="-2.677774"
                                 z3="-0.704293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.688022"
                                 y3="-2.500266"
                                 z3="-0.275401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.603522"
                                 y3="1.071189"
                                 z3="0.891201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.466086"
                                 y3="-0.486744"
                                 z3="0.990945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.030699"
                                 y3="-0.191403"
                                 z3="2.012679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.228713"
                                 y3="3.121638"
                                 z3="-0.657386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O2/c1-10(2,3)11(9(12)13)7-5-4-6-8-11/h12H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,9,7,8,5,6,10,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:9.3,13.1/rA:33OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s1s2s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 2.303168 0.000000 2.467313 2.497393 0.000000 3.209627 3.375124 1.620212 0.000000 2.799439 3.673035 1.562305 2.631750 0.000000 3.746157 2.842105 1.563333 2.628090 2.541886 0.000000 3.332441 3.976256 2.594995 4.027877 1.548334 2.968922 0.000000 4.155624 3.220474 2.599876 4.028444 2.982019 1.548035 2.540108 0.000000 4.378028 4.217528 3.044749 4.521594 2.564601 2.553799 1.545112 1.545295 0.000000 1.410286 1.252720 1.537109 2.547683 2.542632 2.497071 3.105758 3.066412 3.692700 0.000000 3.155872 4.203962 2.623884 1.555388 2.989349 3.992464 4.485301 5.208708 5.390458 3.186014 0.000000 4.662451 4.665754 2.609394 1.555706 3.244973 2.980253 4.603091 4.427198 4.813138 3.913471 2.514628 0.000000 3.686609 3.166713 2.614997 1.555696 3.986236 3.223673 5.204187 4.646550 5.523478 2.872579 2.519675 2.516435 0.000000 2.469068 4.007368 2.199859 2.880039 1.102084 3.506285 2.175928 3.978977 3.509211 2.770458 2.639913 3.695293 4.221017 0.000000 3.835162 4.570138 2.177255 2.798708 1.108362 2.814734 2.175071 3.388778 2.836387 3.486737 3.178064 2.845354 4.291588 1.782451 0.000000 4.592162 3.910829 2.175679 2.806141 2.799665 1.105809 3.350438 2.162948 2.800076 3.451125 4.172070 2.542582 3.585279 3.816405 2.618153 0.000000 4.099973 2.619421 2.203062 2.864768 3.509289 1.104496 3.977087 2.180882 3.506193 2.710112 4.349813 3.273519 2.886292 4.361910 3.825615 1.784591 0.000000 2.804440 3.544842 2.887049 4.387424 2.181866 3.395312 1.108975 2.829734 2.181441 2.805262 4.752273 5.255963 5.362390 2.483206 3.088550 4.048344 4.229983 0.000000 4.081749 5.033519 3.540307 4.806342 2.178833 3.970628 1.107468 3.505641 2.192369 4.101497 5.033920 5.239339 6.110881 2.497307 2.483323 4.168764 5.021387 1.775161 0.000000 5.219270 4.004529 3.542838 4.801866 3.981238 2.176818 3.504021 1.107399 2.190496 4.051150 6.107849 4.964469 5.280666 5.023035 4.205733 2.471226 2.496670 3.845007 4.353148 0.000000 3.794898 2.620374 2.895912 4.390586 3.410485 2.186594 2.838367 1.107031 2.185951 2.765150 5.477600 5.095591 4.794776 4.230049 4.083636 3.082257 2.500397 2.678702 3.851965 1.774536 0.000000 5.153129 5.041975 3.449825 4.686488 2.848567 2.835271 2.180180 2.181539 1.110317 4.436009 5.576721 4.615825 5.805633 3.843149 2.670624 2.628186 3.830672 3.093874 2.500521 2.496183 3.097019 0.000000 5.031237 4.825192 4.050291 5.582683 3.523472 3.516215 2.191083 2.192030 1.107233 4.450613 6.407891 5.918505 6.518726 4.345532 3.845739 3.813149 4.348836 2.498777 2.542382 2.545308 2.503663 1.781078 0.000000 3.603595 4.917197 2.963692 2.217507 2.751756 4.303424 4.246729 5.385765 5.261583 3.767108 1.104577 2.709637 3.495080 2.265352 2.694672 4.314007 4.882520 4.667653 4.571293 6.295827 5.777390 5.314484 6.264854 0.000000 4.073057 4.955603 3.576179 2.184877 4.060965 4.802487 5.575258 6.137051 6.413808 4.084070 1.106321 2.793889 2.656814 3.719730 4.121721 4.888852 5.000881 5.853019 6.109457 6.966648 6.420359 6.534810 7.454650 1.782293 0.000000 2.405912 3.843685 2.821789 2.216564 3.159555 4.330222 4.475748 5.365167 5.543918 2.840219 1.103129 3.495878 2.865197 2.577804 3.665093 4.748695 4.654611 4.487008 5.037715 6.352037 5.421586 5.923714 6.466449 1.787476 1.790399 0.000000 5.225456 4.737349 2.964264 2.222133 3.819284 2.754235 4.964027 4.208379 4.833392 4.227588 3.491127 1.103793 2.706102 4.476438 3.437299 2.158408 2.812960 5.626031 5.691001 4.519348 4.935232 4.583521 5.902385 3.787291 3.733295 4.382959 0.000000 4.902420 5.176973 2.806610 2.223882 2.888496 3.160202 4.178445 4.379293 4.419089 4.277727 2.870134 1.105132 3.501843 3.377871 2.156980 2.526027 3.757246 4.998879 4.626741 4.925857 5.178097 4.042624 5.510323 2.627147 3.318800 3.843430 1.791733 0.000000 5.321103 5.457548 3.561722 2.181451 4.146568 4.053012 5.588113 5.524517 5.896638 4.718208 2.635462 1.106175 2.805085 4.395360 3.711749 3.619545 4.224736 6.215111 6.154816 6.047370 6.155983 5.668555 7.003609 2.841542 2.463346 3.701608 1.780261 1.782763 0.000000 3.198179 2.771345 2.951878 2.220160 4.286713 3.768833 5.404057 5.001048 5.879762 2.622408 2.730154 3.496198 1.104964 4.338534 4.816878 4.360120 3.412668 5.340695 6.325805 5.727675 4.912650 6.335131 6.794957 3.802581 2.891006 2.636844 3.781246 4.390826 3.758110 0.000000 4.615964 4.244252 3.571307 2.187607 4.805547 4.142981 6.135264 5.632210 6.466887 3.942762 2.793531 2.663604 1.105960 4.960564 4.942621 4.297538 3.786212 6.367381 6.974215 6.199361 5.858896 6.633128 7.498376 3.743016 2.476419 3.304321 2.864680 3.731104 2.502656 1.783570 0.000000 4.178565 3.016903 2.816899 2.221587 4.330006 2.862178 5.340772 4.240214 5.356606 3.064837 3.503787 2.856573 1.104002 4.792198 4.622465 3.251336 2.193271 5.506658 6.331720 4.688318 4.385256 5.638408 6.300510 4.386545 3.719039 3.846775 2.607657 3.833533 3.316358 1.783249 1.786478 0.000000 0.996729 2.341510 3.316359 4.019716 3.752079 4.429562 4.080277 4.704929 5.040099 1.962295 3.961737 5.524084 4.200673 3.427435 4.810403 5.370847 4.623167 3.354241 4.824480 5.719846 4.132709 5.914711 5.562705 4.500956 4.764086 3.092076 6.020756 5.846373 6.148164 3.498883 5.120352 4.620892 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H20O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.180808"
                                 y3="2.166162"
                                 z3="0.969617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.13035"
                                 y3="2.024453"
                                 z3="-1.308031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.061525"
                                 y3="-0.097376"
                                 z3="-0.004959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.620088"
                                 y3="-0.539561"
                                 z3="0.016075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.661656"
                                 y3="-0.479597"
                                 z3="1.326098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.699347"
                                 y3="-0.758024"
                                 z3="-1.200212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.177415"
                                 y3="-0.164352"
                                 z3="1.305255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.212309"
                                 y3="-0.4310"
                                 z3="-1.220577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.891093"
                                 y3="-0.832003"
                                 z3="0.108477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.013937"
                                 y3="1.424151"
                                 z3="-0.218019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.30755"
                                 y3="-0.134055"
                                 z3="1.351064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.750316"
                                 y3="-2.08211"
                                 z3="-0.138206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.400139"
                                 y3="0.126883"
                                 z3="-1.153352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.194002"
                                 y3="0.044395"
                                 z3="2.175404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.52558"
                                 y3="-1.567283"
                                 z3="1.490073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.587545"
                                 y3="-1.854586"
                                 z3="-1.111531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.243295"
                                 y3="-0.45064"
                                 z3="-2.158044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.322162"
                                 y3="0.934019"
                                 z3="1.25572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.630393"
                                 y3="-0.497343"
                                 z3="2.259411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.684909"
                                 y3="-0.964276"
                                 z3="-2.068279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.359207"
                                 y3="0.650177"
                                 z3="-1.407644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.848822"
                                 y3="-1.935334"
                                 z3="0.225432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.962035"
                                 y3="-0.551206"
                                 z3="0.094339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.934613"
                                 y3="-0.730244"
                                 z3="2.202866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.395648"
                                 y3="-0.316697"
                                 z3="1.269633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.152747"
                                 y3="0.932809"
                                 z3="1.585011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.494175"
                                 y3="-2.42306"
                                 z3="-1.156295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.11751"
                                 y3="-2.63039"
                                 z3="0.583086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.800096"
                                 y3="-2.373947"
                                 z3="0.052625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.50452"
                                 y3="1.217873"
                                 z3="-1.012669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.418394"
                                 y3="-0.301447"
                                 z3="-1.206635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.910947"
                                 y3="-0.03975"
                                 z3="-2.128927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.155234"
                                 y3="3.134275"
                                 z3="0.733882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a33" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">164.11649999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H20O2/c1-10(2,3)11(9(12)13)7-5-4-6-8-11/h12H,4-8H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,12,13,9,7,8,5,6,10,4,3,1,2/E:(1,2,3)(5,6)(7,8)/CRV:9.3,13.1/rA:33OO1CCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s5;s6;s7s8;s1s2s3;s4;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s11;s12;s12;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0364801 0.6879634 0.6179291</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= 7021 NPrTT= 34786 LenC2= 6803 LenP2D= 23427.</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= 170 RedAO= T EigKep= 1.70D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33.</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">-580.472617746138</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.609994480271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137376734133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.724590499789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114596019518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-579.580502930298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.144087569491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.729606114297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.149103183999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.861539803058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131933688761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.862887711722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001347908664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863386600883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000498889161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863404447802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017846919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863450568481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046120678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863449402459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001166021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863451077822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001675363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863451094439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863451138838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863451140503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863451140554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-580.863451140571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-580.863451141</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.778256131348e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.184371274463e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.110040637988e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=108248044.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107644 IEndB=      107644 NGot=   402653184 MDV=   296905161</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905161 LenY=   296875820</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=  14535 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652680 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=108149946.</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= 14535 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.29D+02 4.09D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 3.98D+01 1.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 5.48D-02 3.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 2.06D-05 3.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">42 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 8.06D-10 2.27D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 3.08D-14 1.82D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 441 with 102 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 120.06 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">127.713 -1.298 116.892 1.269 0.146 115.564</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">183.864 -4.721 199.032 6.113 -5.442 211.774</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">PT1808S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-10T13:50:19.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.80693 -18.76138 -10.02902 -9.92600 -9.92249 -9.88905 -9.88669 -9.88607 -9.88441 -9.88267 -9.88222 -9.87753 -9.87531 -1.01247 -0.92965 -0.76883 -0.72422 -0.66940 -0.66452 -0.61772 -0.61073 -0.58730 -0.54363 -0.53477 -0.49301 -0.48069 -0.43583 -0.41921 -0.41212 -0.40228 -0.38477 -0.38330 -0.37604 -0.36600 -0.36304 -0.35079 -0.34381 -0.32825 -0.32498 -0.31992 -0.31323 -0.31150 -0.29640 -0.29406 -0.28304 -0.27932 -0.27317 -0.26739 -0.25154 -0.24917 -0.22493</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="119">-0.05104 0.03756 0.07845 0.09219 0.10407 0.10859 0.10964 0.11348 0.11918 0.12182 0.12644 0.13469 0.14353 0.14975 0.15712 0.15839 0.17032 0.17545 0.17734 0.17941 0.18323 0.19568 0.19750 0.20249 0.20773 0.21323 0.21857 0.22386 0.23362 0.23845 0.24787 0.26208 0.27293 0.27958 0.29442 0.29768 0.30713 0.31548 0.31806 0.32836 0.33896 0.35640 0.36082 0.37603 0.38259 0.38709 0.40198 0.40905 0.41693 0.42711 0.43539 0.44828 0.45375 0.48289 0.48948 0.49668 0.52604 0.52853 0.53319 0.56178 0.56819 0.57960 0.60284 0.63315 0.67798 0.68777 0.71855 0.74437 0.78818 0.80504 0.81208 0.83915 0.85979 0.87205 0.89666 0.92795 0.95981 0.97352 0.97733 1.00566 1.01554 1.03160 1.04678 1.06166 1.09191 1.10398 1.12846 1.13533 1.14854 1.15785 1.16720 1.17832 1.19019 1.20057 1.22561 1.24155 1.26984 1.28998 1.32969 1.36563 1.36980 1.41918 1.45155 1.50079 1.67261 1.82387 22.41108 22.51773 22.57984 22.61515 22.64146 22.65700 22.67317 22.68916 22.69618 22.70943 22.71458 41.47911 41.59364</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O O 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.427603 -0.236300 0.306782 0.300628 -0.489015 -0.490941 -0.424731 -0.431729 -0.384340 0.074781 -0.764069 -0.766712 -0.748469 0.246187 0.195408 0.214890 0.222913 0.213344 0.194527 0.193265 0.230596 0.183987 0.202157 0.224086 0.205588 0.253309 0.230058 0.216492 0.216333 0.228683 0.210369 0.226907 0.372620</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.054984 -0.236300 0.306782 0.300628 -0.047420 -0.053138 -0.016861 -0.007868 0.001804 0.074781 -0.081086 -0.103830 -0.082510</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">1.27541531e-01 -3.28076718e-01 5.05610865e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.27712818e+02 -1.29814011e+00 1.16891736e+02 1.26938213e+00 1.46415561e-01 1.15564337e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-15.6293 -11.1315 -0.0007 -0.0002 0.0007 16.7659 55.0942 86.4089 114.7375</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="93">54.9768 86.3582 114.7050 170.9269 175.1057 206.9094 223.5132 253.3635 271.7399 287.4192 294.1142 312.4009 318.3665 332.5518 376.3794 398.1868 409.4214 431.4024 458.7246 514.3791 519.9707 539.3446 598.1799 653.9407 705.7616 785.0180 789.4928 814.9120 842.1533 904.5967 910.0116 916.6172 926.6056 926.7941 930.8084 948.2499 1017.1364 1018.5347 1022.3538 1036.8198 1066.4278 1083.3377 1103.1586 1141.3089 1155.6626 1189.9746 1206.0444 1224.3443 1238.3637 1246.4487 1263.3617 1279.2421 1301.6461 1319.0768 1336.0556 1338.5000 1342.7669 1358.4163 1382.3608 1385.8530 1408.6566 1449.3465 1454.8311 1465.1992 1466.0261 1470.9277 1471.3175 1473.5328 1482.1255 1485.4894 1491.5355 1497.5508 1634.9238 2961.9645 2974.1096 2977.7673 2978.4782 2983.0461 2985.8504 2987.9383 3001.8058 3027.0220 3033.1023 3044.9841 3063.6465 3063.9219 3069.2146 3072.7673 3079.7746 3082.0455 3085.6670 3093.8486 3496.5066</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">4.2014 4.5144 3.0263 2.8948 3.8372 2.3428 1.0870 1.2248 1.3138 1.9658 2.4898 2.8718 2.2285 2.3320 1.8353 2.6541 2.7680 2.8909 2.3983 3.4753 1.6888 3.2224 1.5608 2.6086 3.7209 1.4752 2.5587 2.4301 2.3770 1.9701 2.3400 2.7532 1.6179 1.5458 1.5988 1.2224 2.2958 1.9152 1.4755 1.9739 1.9326 1.3969 1.6800 1.6679 2.2644 1.9465 2.2340 2.7714 2.8364 1.4431 1.3926 1.2380 1.9868 1.3315 1.3708 1.3814 1.4906 1.4240 1.1927 1.1937 1.1996 1.0834 1.0742 1.0719 1.0573 1.0784 1.0626 1.0623 1.0850 1.0576 1.0544 1.0542 8.1215 1.0631 1.0621 1.0356 1.0360 1.0386 1.0614 1.0635 1.0617 1.0950 1.1006 1.1006 1.1003 1.1007 1.1000 1.0983 1.0960 1.0997 1.0987 1.0990 1.0637</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0075 0.0198 0.0235 0.0498 0.0693 0.0591 0.0320 0.0463 0.0572 0.0957 0.1269 0.1651 0.1331 0.1519 0.1532 0.2479 0.2734 0.3170 0.2973 0.5418 0.2690 0.5523 0.3291 0.6573 1.0920 0.5356 0.9396 0.9508 0.9933 0.9498 1.1417 1.3629 0.8184 0.7823 0.8162 0.6476 1.3994 1.1706 0.9086 1.2502 1.2950 0.9659 1.2046 1.2801 1.7818 1.6240 1.9145 2.4476 2.5628 1.3210 1.3095 1.1937 1.9833 1.3650 1.4417 1.4581 1.5834 1.5482 1.3428 1.3508 1.4024 1.3409 1.3396 1.3558 1.3388 1.3747 1.3553 1.3590 1.4043 1.3750 1.3820 1.3930 12.7903 5.4951 5.5354 5.4104 5.4148 5.4454 5.5754 5.5942 5.6368 5.9115 5.9653 6.0124 6.0846 6.0883 6.1050 6.1100 6.1250 6.1547 6.1633 6.1978 7.6619</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.6065 0.4252 0.0861 0.2115 0.3215 0.1115 0.0362 0.1744 0.1271 1.8768 1.0769 0.0429 0.4340 0.8379 1.8522 1.9352 0.3105 0.1153 2.9929 13.0531 3.6404 8.2889 75.4372 42.6967 31.0596 0.2166 3.2220 2.3787 8.0262 9.5919 22.4189 2.6434 5.7927 1.3513 1.4114 0.2546 142.9087 4.3424 1.0787 75.3109 10.8318 4.8517 0.9922 3.8956 4.6679 1.3089 45.7236 4.8507 5.1979 0.5117 3.6143 3.0722 12.0147 0.0508 3.7769 3.1469 0.3735 2.9287 22.3624 28.2287 19.9921 6.2623 2.5121 5.5278 2.2703 10.3646 1.7990 11.3944 10.5828 5.4632 5.1071 21.1962 179.1243 36.7015 34.1276 23.3836 23.9054 16.7354 29.7978 38.3985 29.5320 64.8178 50.9675 55.0875 6.4933 5.1916 48.8037 73.9695 27.7021 16.0257 50.0296 21.4721 20.5249</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 8 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 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">0.26 0.02 -0.10 -0.22 -0.04 -0.03 -0.01 0.00 0.00 0.00 0.01 0.03 -0.01 0.05 0.01 0.00 -0.05 0.02 -0.01 0.05 -0.01 0.00 -0.06 0.00 -0.01 0.00 0.01 -0.01 -0.01 -0.04 -0.07 -0.15 0.11 0.01 0.03 -0.14 0.04 0.16 0.14 -0.02 0.08 -0.01 -0.01 0.05 0.05 0.00 -0.05 0.07 0.01 -0.09 0.01 -0.01 0.05 -0.07 -0.02 0.10 0.00 0.01 -0.12 0.02 -0.01 -0.08 -0.06 -0.01 0.00 0.07 -0.01 0.00 0.00 -0.08 -0.27 0.02 -0.06 -0.11 0.13 -0.10 -0.18 0.24 0.08 0.14 -0.19 -0.03 -0.05 -0.24 0.00 0.01 -0.10 0.06 0.14 0.31 0.03 0.15 0.10 0.05 0.31 0.11 0.24 0.01 -0.12 0.25 -0.03 0.06 -0.25 0.08 0.12 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 -0.01 -0.03 0.04 0.04 -0.04 -0.04 -0.02 -0.07 0.03 -0.01 -0.07 0.01 -0.04 -0.09 -0.01 0.02 0.06 0.05 0.12 -0.05 -0.02 -0.02 0.18 -0.04 -0.14 -0.09 -0.06 -0.01 -0.01 -0.04 -0.01 -0.03 0.07 0.04 -0.08 0.04 0.09 -0.02 -0.05 -0.02 -0.09 -0.06 -0.01 -0.08 0.07 -0.03 -0.08 -0.01 -0.02 -0.07 0.04 -0.04 -0.09 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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 8 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 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="33">15.99491 15.99491 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 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">184.14633</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1741.22135 2623.31007 2920.62832</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -0.00586 -0.00187 0.00593 0.99912 0.04143 0.00163 -0.04144 0.99914</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.04974 0.03302 0.02966</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.03648 0.68796 0.61793</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">764267.3</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="93">79.10 124.25 165.03 245.93 251.94 297.70 321.59 364.53 390.97 413.53 423.16 449.47 458.06 478.47 541.53 572.90 589.07 620.69 660.00 740.08 748.12 776.00 860.65 940.87 1015.43 1129.46 1135.90 1172.48 1211.67 1301.51 1309.30 1318.81 1333.18 1333.45 1339.22 1364.32 1463.43 1465.44 1470.94 1491.75 1534.35 1558.68 1587.20 1642.09 1662.74 1712.11 1735.23 1761.56 1781.73 1793.36 1817.69 1840.54 1872.78 1897.85 1922.28 1925.80 1931.94 1954.46 1988.91 1993.93 2026.74 2085.28 2093.17 2108.09 2109.28 2116.33 2116.90 2120.08 2132.45 2137.29 2145.98 2154.64 2352.29 4261.60 4279.07 4284.34 4285.36 4291.93 4295.97 4298.97 4318.92 4355.20 4363.95 4381.05 4407.90 4408.29 4415.91 4421.02 4431.10 4434.37 4439.58 4451.35 5030.69</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.291094</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.305148</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.306092</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.252186</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-580.572357</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-580.558303</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-580.557359</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-580.611265</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">191.483</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">56.506</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">113.455</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">41.538</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">30.968</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">189.706</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">50.544</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">40.949</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.630</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.741</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.188</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.626</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.878</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.425</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.873</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.380</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.071</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.805</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.930</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.665</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.707</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.725</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.585</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.697</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.489</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.450</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.650</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.350</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.705</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.318</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.248</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.747</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.520</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.054</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.764</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.474</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.969</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.450</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.929</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.792</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.402</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.854</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.817</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.342</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.770</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.218</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.623</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.206</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.610</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.894</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.163</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.567</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.956</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.453</scalar>
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                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.787704e+18</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">17.896363</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">41.207899</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.613376e+04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">3.787727</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">8.721564</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.982200e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.992200</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.402720</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.130748e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.116436</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.083615</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000185606</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3242 -0.8339 1.2851</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5659</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.7301 -77.6708 -85.8198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3789 -0.7677 4.5526</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3434 3.4028 -4.7462 0.3789 -0.7677 4.5526</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.8539 38.1927 1.5515 1.6474 4.1263 -1.1697 -1.9001 -7.3474 15.2062 -0.8854</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1606.1233 -711.0208 -663.3641 -14.3507 1.1971 15.5406 47.4111 -2.6037 9.1284 -407.7978 -388.2353 -263.7778 0.1710 -0.0062 3.2865</array>
                  </list>
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</module>
