<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291965</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-1.18087"
                        y3="-0.27066"
                        z3="-0.73574"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.42264"
                        y3="0.20129"
                        z3="1.46753"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2203"
                        y3="0.04882"
                        z3="-0.62075"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.63586"
                        y3="-0.59019"
                        z3="-0.59961"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.5702"
                        y3="0.84588"
                        z3="0.66455"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.98117"
                        y3="0.21609"
                        z3="0.6747"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.08604"
                        y3="-0.95525"
                        z3="-0.48598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.83776"
                        y3="0.29182"
                        z3="0.33617"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.07335"
                        y3="0.96119"
                        z3="-0.15767"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.04261"
                        y3="0.6995"
                        z3="-1.49784"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.24942"
                        y3="-0.34904"
                        z3="-1.47363"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.65455"
                        y3="-1.67656"
                        z3="-0.4675"/>
                  <atom elementType="H"
                        id="a13"
                        x3="0.94514"
                        y3="0.60148"
                        z3="1.53555"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.55256"
                        y3="1.93281"
                        z3="0.54129"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.19796"
                        y3="-0.39739"
                        z3="1.55574"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.80121"
                        y3="0.93119"
                        z3="0.55268"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.05057"
                        y3="-1.44199"
                        z3="0.50511"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09129"
                        y3="-1.71276"
                        z3="-1.2903"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.96462"
                        y3="0.55372"
                        z3="0.34466"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.21182"
                        y3="0.84088"
                        z3="-1.24397"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.04342"
                        y3="2.04048"
                        z3="0.05964"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
               </bondArray>
               <formula concise="C7H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</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/C7H12O2/c1-6(8)9-5-7-3-2-4-7/h7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/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-25380.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=000291965.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291965</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 8 8 4 5 7 10 6 11 12 6 13 14 15 16 17 18 9 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4615 1.3773 1.2085 1.5533 1.5523 1.5208 1.1064 1.547 1.0948 1.0945 1.5452 1.0996 1.094 1.0953 1.0949 1.1047 1.1049 1.4895 1.1012 1.1017 1.1014</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 3 3 17 1 1 2 8 8 8 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">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 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">8 5 7 10 7 10 10 6 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 3 17 18 17 18 18 2 9 9 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">118.1466 89.6875 114.0096 113.5205 115.7052 112.9911 109.7995 90.0125 114.1593 115.1845 114.6917 114.4601 107.7842 90.1138 114.4312 114.4066 115.0416 114.8603 107.5118 90.1831 114.5116 114.5694 114.4767 114.6444 107.8929 108.7907 109.3813 101.5869 113.2249 112.6186 110.5579 122.2885 108.7317 128.9751 110.7231 112.464 110.636 107.9175 107.1329 107.7577</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">8 8 8 7 7 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 2 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">3 17 18 2 9 6 11 12 6 11 12 6 11 12 6 13 14 6 13 14 6 13 14 1 17 18 1 17 18 1 17 18 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 19 20 21 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">-90.2131 33.9299 150.8097 -2.285 178.4347 -0.4254 -117.6793 116.8105 -118.6156 124.1304 -1.3797 114.6374 -2.6165 -128.1266 0.4259 -117.3366 117.9787 117.1028 -0.6597 -125.3444 -115.1182 127.1193 2.4346 -170.9192 67.2473 -59.1048 87.0877 -34.7457 -161.0978 -42.26 -164.0935 69.5544 0.4274 117.6095 -116.9573 117.2071 -125.6108 -0.1776 -117.4507 -0.2685 125.1646 -0.4276 -117.6408 116.8906 116.7945 -0.4186 -125.8872 -117.5782 125.2087 -0.2599 122.5275 1.7058 -118.85 -56.6899 -177.5116 61.9326</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">126</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">126</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">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3081 NPrTT= 15450 LenC2= 2970 LenP2D= 10656.</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= 114 RedAO= T EigKep= 7.61D-04 NBF= 114</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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 15 out of a maximum of 126</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="57">0.00141 0.00232 0.00534 0.00905 0.02150 0.02159 0.02334 0.02930 0.03713 0.04312 0.04565 0.04752 0.04766 0.04810 0.05337 0.05414 0.05977 0.06161 0.06263 0.06400 0.07072 0.07384 0.07674 0.07843 0.08268 0.10111 0.11770 0.13794 0.15571 0.15972 0.16531 0.19837 0.21782 0.23261 0.25055 0.25213 0.25609 0.27021 0.28499 0.29552 0.30846 0.33001 0.33158 0.33407 0.33511 0.33564 0.33657 0.33825 0.33848 0.34230 0.34251 0.34277 0.34377 0.35400 0.36064 0.47115 0.90081</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.89953323D-08.</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">0.00059252 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000132 0.00000131</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">2.83138 2.64498 2.36769 2.97358 2.96976 2.88139 2.08999 2.96622 2.08341 2.08991 2.96482 2.08567 2.08296 2.08256 2.08672 2.08882 2.08630 2.86212 2.08555 2.07710 2.08644 2.04618 1.54758 2.02686 1.93352 2.08235 1.93711 1.91131 1.54795 2.04542 1.94867 2.05410 1.94900 1.89898 1.54968 1.94432 2.04171 1.96509 2.04683 1.89762 1.55163 2.04109 1.95373 2.04367 1.95790 1.89772 1.93376 1.89763 1.81560 1.94286 1.94451 1.92509 2.15882 1.93279 2.19156 1.90760 1.94400 1.90713 1.91882 1.87068 1.91410 -1.72673 0.41373 2.46507 -0.01908 3.12861 -0.29139 -2.39837 1.67821 -2.42553 1.75068 -0.45593 1.66315 -0.44383 -2.65044 0.29152 -1.69562 2.39007 2.37690 0.38975 -1.80774 -1.65961 2.63643 0.43894 -3.13611 1.03311 -1.12369 1.32800 -0.78597 -2.94277 -0.93041 -3.04437 1.08201 0.29186 2.38771 -1.68973 2.39118 -1.79615 0.40959 -1.67743 0.41842 2.62417 -0.29224 -2.38582 1.68545 1.67542 -0.41816 -2.63007 -2.38626 1.80334 -0.40857 2.16091 0.03722 -2.08024 -0.97444 -3.09814 1.06759</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">0.00001 -0.00011 -0.00004 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">0.00011 -0.00015 -0.00003 -0.00001 -0.00006 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00009 0.00000 -0.00001 0.00000 -0.00011 -0.00003 0.00012 0.00008 0.00006 -0.00010 0.00000 -0.00004 0.00000 0.00010 -0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00005 -0.00003 0.00003 -0.00005 -0.00001 -0.00004 -0.00003 -0.00001 -0.00003 0.00008 0.00002 0.00004 0.00001 -0.00005 0.00004 0.00006 0.00006 -0.00007 -0.00002 -0.00007 -0.00069 -0.00077 -0.00076 -0.00020 -0.00018 0.00033 0.00027 0.00030 0.00046 0.00040 0.00043 0.00030 0.00024 0.00028 -0.00033 -0.00034 -0.00030 -0.00037 -0.00038 -0.00034 -0.00032 -0.00034 -0.00029 -0.00088 -0.00080 -0.00087 -0.00080 -0.00072 -0.00079 -0.00079 -0.00071 -0.00078 -0.00034 -0.00028 -0.00028 -0.00022 -0.00017 -0.00016 -0.00026 -0.00021 -0.00020 0.00033 0.00026 0.00029 0.00035 0.00028 0.00030 0.00026 0.00020 0.00022 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">-0.00001 -0.00014 0.00000 0.00011 0.00009 -0.00006 0.00000 -0.00006 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00001 0.00002 0.00001 -0.00007 0.00001 0.00015 0.00002 0.00005 -0.00007 -0.00012 -0.00005 0.00005 -0.00003 0.00008 -0.00004 -0.00001 -0.00006 -0.00011 0.00004 0.00005 0.00014 -0.00007 0.00010 0.00004 -0.00007 0.00006 -0.00001 -0.00010 -0.00001 -0.00008 -0.00001 0.00000 0.00006 0.00003 -0.00004 0.00005 -0.00002 0.00005 0.00003 0.00000 -0.00006 0.00003 -0.00005 0.00072 0.00066 0.00065 -0.00014 -0.00013 0.00001 -0.00006 -0.00006 -0.00009 -0.00016 -0.00016 -0.00006 -0.00013 -0.00013 -0.00001 -0.00003 0.00013 0.00018 0.00016 0.00032 -0.00003 -0.00005 0.00011 0.00018 0.00028 0.00020 0.00003 0.00014 0.00005 0.00022 0.00032 0.00024 0.00000 0.00014 -0.00003 0.00005 0.00020 0.00003 0.00006 0.00021 0.00003 0.00000 -0.00013 -0.00004 -0.00014 -0.00027 -0.00018 -0.00006 -0.00018 -0.00009 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">0.00010 -0.00030 -0.00004 0.00010 0.00003 -0.00005 -0.00002 -0.00008 0.00000 0.00002 -0.00006 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00006 0.00000 0.00003 0.00001 0.00002 0.00001 0.00014 0.00001 -0.00006 -0.00010 0.00000 0.00004 0.00011 -0.00013 0.00007 -0.00009 -0.00001 0.00005 -0.00014 0.00005 0.00003 0.00011 -0.00009 0.00010 0.00010 -0.00011 0.00010 -0.00005 -0.00011 -0.00005 -0.00010 -0.00002 -0.00002 0.00014 0.00005 0.00001 0.00006 -0.00007 0.00009 0.00009 0.00006 -0.00013 0.00000 -0.00011 0.00002 -0.00011 -0.00010 -0.00034 -0.00031 0.00034 0.00021 0.00024 0.00037 0.00023 0.00027 0.00025 0.00011 0.00015 -0.00034 -0.00038 -0.00017 -0.00019 -0.00022 -0.00002 -0.00035 -0.00038 -0.00018 -0.00069 -0.00051 -0.00067 -0.00077 -0.00059 -0.00074 -0.00057 -0.00039 -0.00054 -0.00033 -0.00014 -0.00030 -0.00017 0.00003 -0.00014 -0.00020 -0.00001 -0.00017 0.00033 0.00013 0.00025 0.00021 0.00001 0.00013 0.00021 0.00001 0.00013 -0.00006 -0.00002 0.00003 -0.00003 0.00002 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">2.83147 2.64468 2.36765 2.97367 2.96979 2.88134 2.08998 2.96614 2.08341 2.08993 2.96476 2.08567 2.08299 2.08256 2.08674 2.08882 2.08630 2.86218 2.08555 2.07713 2.08645 2.04620 1.54759 2.02700 1.93353 2.08228 1.93702 1.91131 1.54799 2.04552 1.94855 2.05418 1.94891 1.89897 1.54973 1.94419 2.04177 1.96512 2.04695 1.89753 1.55173 2.04119 1.95362 2.04376 1.95785 1.89761 1.93371 1.89752 1.81557 1.94284 1.94465 1.92514 2.15882 1.93285 2.19149 1.90769 1.94408 1.90719 1.91869 1.87069 1.91399 -1.72671 0.41363 2.46496 -0.01943 3.12830 -0.29105 -2.39816 1.67845 -2.42516 1.75091 -0.45566 1.66340 -0.44372 -2.65029 0.29118 -1.69600 2.38990 2.37671 0.38953 -1.80775 -1.65996 2.63605 0.43877 -3.13680 1.03260 -1.12436 1.32723 -0.78655 -2.94352 -0.93098 -3.04476 1.08146 0.29153 2.38757 -1.69003 2.39102 -1.79612 0.40946 -1.67762 0.41842 2.62400 -0.29191 -2.38568 1.68570 1.67563 -0.41814 -2.62995 -2.38606 1.80335 -0.40845 2.16085 0.03720 -2.08021 -0.97447 -3.09812 1.06766</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">0.000107 0.000013 0.001976 0.000593</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">-5.730002e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="21">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="21">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="21">7 8 8 4 5 7 10 6 11 12 6 13 14 15 16 17 18 9 19 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="21">1.4983 1.3997 1.2529 1.5735 1.5715 1.5248 1.106 1.5697 1.1025 1.1059 1.5689 1.1037 1.1023 1.102 1.1042 1.1054 1.104 1.5146 1.1036 1.0992 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="21">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">7 4 4 4 5 5 7 3 3 3 6 6 11 3 3 3 6 6 13 4 4 4 5 5 15 1 1 1 3 3 17 1 1 2 8 8 8 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">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 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">8 5 7 10 7 10 10 6 11 12 11 12 12 6 13 14 13 14 14 5 15 16 15 16 16 3 17 18 17 18 18 2 9 9 19 20 21 20 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">117.2374 88.6696 116.1305 110.7824 119.3098 110.9883 109.51 88.6912 117.1937 111.6508 117.6915 111.6694 108.8033 88.7898 111.4016 116.9816 112.5916 117.275 108.7258 88.9019 116.9459 111.9404 117.0934 112.1795 108.7313 110.7965 108.726 104.026 111.3176 111.412 110.2993 123.691 110.7407 125.5672 109.2976 111.383 109.2703 109.9403 107.1823 109.6701</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">8 8 8 7 7 5 5 5 7 7 7 10 10 10 4 4 4 7 7 7 10 10 10 4 4 4 5 5 5 10 10 10 3 3 3 11 11 11 12 12 12 3 3 3 13 13 13 14 14 14 1 1 1 2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 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 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">7 7 7 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 17 18 2 9 6 11 12 6 11 12 6 11 12 6 13 14 6 13 14 6 13 14 1 17 18 1 17 18 1 17 18 5 15 16 5 15 16 5 15 16 4 15 16 4 15 16 4 15 16 19 20 21 19 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-98.9345 23.7052 141.2379 -1.0934 179.2559 -16.6954 -137.4164 96.1542 -138.9725 100.3065 -26.1229 95.2914 -25.4296 -151.859 16.7029 -97.1521 136.941 136.1863 22.3313 -103.5756 -95.0884 151.0566 25.1497 -179.6859 59.1929 -64.3829 76.0886 -45.0326 -168.6084 -53.3087 -174.4298 61.9943 16.7226 136.806 -96.8143 137.0047 -102.9119 23.4678 -96.1094 23.974 150.3537 -16.7441 -136.6972 96.5692 95.9946 -23.9586 -150.6921 -136.7229 103.3239 -23.4096 123.8112 2.1324 -119.1887 -55.8314 -177.5102</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.180871"
                                 y3="-0.270657"
                                 z3="-0.735743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.422637"
                                 y3="0.201289"
                                 z3="1.46753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.220297"
                                 y3="0.048822"
                                 z3="-0.620751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.635863"
                                 y3="-0.590188"
                                 z3="-0.599614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.570203"
                                 y3="0.845883"
                                 z3="0.664545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.98117"
                                 y3="0.216086"
                                 z3="0.674695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.086041"
                                 y3="-0.955247"
                                 z3="-0.485984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.837755"
                                 y3="0.291816"
                                 z3="0.336166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.073351"
                                 y3="0.96119"
                                 z3="-0.157673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.042609"
                                 y3="0.699495"
                                 z3="-1.497837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.249416"
                                 y3="-0.349037"
                                 z3="-1.473634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.654552"
                                 y3="-1.67656"
                                 z3="-0.467495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.945144"
                                 y3="0.601475"
                                 z3="1.535553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.552559"
                                 y3="1.932806"
                                 z3="0.54129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.197957"
                                 y3="-0.397391"
                                 z3="1.555739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.801208"
                                 y3="0.931189"
                                 z3="0.55268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.050569"
                                 y3="-1.441994"
                                 z3="0.505105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.09129"
                                 y3="-1.712755"
                                 z3="-1.2903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.964619"
                                 y3="0.553718"
                                 z3="0.344658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.211822"
                                 y3="0.840876"
                                 z3="-1.243966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.043423"
                                 y3="2.040484"
                                 z3="0.059636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12O2/c1-6(8)9-5-7-3-2-4-7/h7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.8417737 0.8879183 0.8033391</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.03082 0.05434 0.07744 0.09410 0.10298 0.11105 0.11959 0.12455 0.14361 0.14726 0.15390 0.16708 0.17823 0.18075 0.19721 0.21253 0.22214 0.22777 0.23282 0.24609 0.25725 0.26132 0.27575 0.27822 0.28297 0.30310 0.30798 0.31847 0.34313 0.35499 0.38263 0.38978 0.39317 0.39926 0.42253 0.43844 0.45322 0.47861 0.52574 0.53702 0.54607 0.56368 0.61149 0.63935 0.67338 0.76426 0.79987 0.82656 0.85140 0.88122 0.89907 0.92350 0.96013 0.97444 0.99039 1.00662 1.04835 1.06507 1.08574 1.10274 1.12369 1.13948 1.16369 1.21392 1.26458 1.33154 1.40841 1.50483 1.65213 1.73290 22.37590 22.47096 22.55658 22.60712 22.61971 22.64174 22.72237 41.52106 41.53470</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="114">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-18.79330 -18.75460 -10.02342 -9.94458 -9.90187 -9.89818 -9.88692 -9.88196 -9.87625 -1.02294 -0.94113 -0.77141 -0.70327 -0.64907 -0.59168 -0.57282 -0.50184 -0.47868 -0.44867 -0.43614 -0.42446 -0.41633 -0.40487 -0.37671 -0.35425 -0.34808 -0.33552 -0.32738 -0.30546 -0.30116 -0.28055 -0.26364 -0.25643 -0.23900 -0.22562 -0.03082 0.05434 0.07744 0.09410 0.10298 0.11105 0.11959 0.12455 0.14361 0.14726 0.15390 0.16708 0.17823 0.18075 0.19721 0.21253 0.22214 0.22777 0.23282 0.24609 0.25725 0.26132 0.27575 0.27822 0.28297 0.30310 0.30798 0.31847 0.34313 0.35499 0.38263 0.38978 0.39317 0.39926 0.42253 0.43844 0.45322 0.47861 0.52574 0.53702 0.54607 0.56368 0.61149 0.63935 0.67338 0.76426 0.79987 0.82656 0.85140 0.88122 0.89907 0.92350 0.96013 0.97444 0.99039 1.00662 1.04835 1.06507 1.08574 1.10274 1.12369 1.13948 1.16369 1.21392 1.26458 1.33154 1.40841 1.50483 1.65213 1.73290 22.37590 22.47096 22.55658 22.60712 22.61971 22.64174 22.72237 41.52106 41.53470</array>
                     <matrix cols="114"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="114">1.13237 0.85930 0.95205 0.87013 1.07957 1.17616 1.18338 0.26677 0.38100 0.34685 1.13244 0.85924 0.97130 0.83772 1.21271 1.10040 1.10418 0.38182 0.38755 0.23767 1.17432 0.81413 0.73151 0.53782 0.85800 0.86869 0.89666 0.00054 0.02504 0.10532 1.17428 0.81426 0.72775 0.61627 0.86179 0.91258 0.89167 0.14262 0.22632 0.17026 1.17427 0.81424 0.72731 0.61734 0.87050 0.91341 0.88522 0.11968 0.24494 0.16462 1.17428 0.81430 0.72762 0.60331 0.88838 0.89224 0.88457 0.13344 0.16465 0.14577 1.17442 0.81409 0.75160 0.65330 0.73346 0.87887 0.98032 0.04443 0.14068 0.22281 1.17458 0.81404 0.81390 0.18183 0.86570 0.77020 0.83831 0.05441 0.12536 0.06390 1.17414 0.81434 0.72742 0.70688 0.88975 0.92470 0.94530 0.16559 0.20628 0.22151 0.51632 0.23561 0.51902 0.25253 0.51912 0.25202 0.51268 0.21384 0.52003 0.25627 0.51896 0.25751 0.51946 0.25682 0.51045 0.25824 0.51575 0.25893 0.50430 0.25057 0.50560 0.23597 0.50421 0.25115</matrix>
                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0307 1.2694 -1.0929</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.2904 1.9314 -6.2218 -2.0307 1.2694 -1.0929</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-50.7909 -14.3829 -16.3737 -10.8132 3.1490 -5.8418 0.2311 -7.5055 -3.1953 0.4032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1436.7581 -215.4669 -272.2461 62.6319 -4.6430 61.5364 -34.1338 15.1673 -41.7269 -280.4545 -303.2738 -81.3704 -19.6298 0.3500 23.0393</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="-1.177939"
                                 y3="-0.090106"
                                 z3="-0.870413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.663688"
                                 y3="-0.208916"
                                 z3="1.41528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.295144"
                                 y3="-0.006463"
                                 z3="-0.607856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.674921"
                                 y3="-0.735738"
                                 z3="-0.406778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.581697"
                                 y3="0.817395"
                                 z3="0.699374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.091077"
                                 y3="0.403656"
                                 z3="0.589426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.063996"
                                 y3="-0.903879"
                                 z3="-0.669733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.947664"
                                 y3="0.194255"
                                 z3="0.263484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.152404"
                                 y3="1.035689"
                                 z3="-0.103264">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.322304"
                                 y3="0.645426"
                                 z3="-1.500879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.300073"
                                 y3="-0.886981"
                                 z3="-1.302212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.552274"
                                 y3="-1.705617"
                                 z3="0.110306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.081967"
                                 y3="0.369283"
                                 z3="1.575498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.349987"
                                 y3="1.894685"
                                 z3="0.672432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.595764"
                                 y3="0.094494"
                                 z3="1.519054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.701385"
                                 y3="1.180496"
                                 z3="0.096071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.046893"
                                 y3="-1.498301"
                                 z3="0.255566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.09362"
                                 y3="-1.568576"
                                 z3="-1.550734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.070803"
                                 y3="0.522709"
                                 z3="0.230481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.198143"
                                 y3="1.219648"
                                 z3="-1.185948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.102276"
                                 y3="1.998139"
                                 z3="0.435445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12O2/c1-6(8)9-5-7-3-2-4-7/h7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.339756 0.000000 2.488388 3.590090 0.000000 3.933997 4.735078 1.573550 0.000000 3.302027 3.478269 1.571529 2.197938 0.000000 4.538659 4.864675 2.197056 1.569658 1.568915 0.000000 1.498299 2.795558 1.524766 2.629515 2.672201 3.529639 0.000000 1.399664 1.252926 3.363826 4.762607 3.610359 5.053612 2.474584 0.000000 2.398842 2.463999 4.595800 6.098179 4.806620 6.313504 3.798426 1.514567 0.000000 2.681364 4.260285 1.105978 2.221315 2.222154 2.748887 2.162056 3.742890 4.704110 0.000000 4.568813 5.699426 2.297213 1.102494 3.140710 2.299504 3.297349 5.582045 6.838757 2.509842 0.000000 4.181647 4.660194 2.232321 1.105931 2.766697 2.229103 2.728145 4.886964 6.332750 3.104214 1.795710 0.000000 3.361651 2.810446 2.225682 2.772722 1.103689 2.238312 2.774576 3.306158 4.603503 3.098082 3.844400 2.934928 0.000000 3.565134 3.749559 2.292707 3.136761 1.102256 2.293785 3.359634 3.732721 4.648775 2.506929 3.929341 3.837142 1.792823 0.000000 5.341523 5.269218 3.134771 2.290429 2.291490 1.102043 4.273281 5.684716 7.003965 3.819966 3.001711 2.512737 2.529401 3.000161 0.000000 5.133841 5.696910 2.773874 2.231241 2.233583 1.104244 4.261652 5.736938 6.858216 2.914888 2.527985 3.106495 3.115786 2.524149 1.793164 0.000000 2.128405 2.370965 2.184523 2.903184 2.865610 3.684530 1.105357 2.545140 4.024184 3.091175 3.742001 2.611465 2.550375 3.692886 4.171612 4.609879 0.000000 2.065326 3.705947 2.184691 2.943700 3.601419 4.177886 1.104021 3.250508 4.406136 2.532578 3.287503 2.970322 3.808602 4.302918 4.945140 4.825487 1.813120 0.000000 3.155340 2.780868 5.456759 6.891631 5.679565 7.171858 4.465658 2.148649 1.103626 5.665534 7.659386 6.988922 5.327631 5.609154 7.785887 7.801132 4.502995 4.988850 0.000000 2.428217 3.340917 4.693311 6.238871 5.153941 6.585748 3.926498 2.171631 1.099153 4.567642 6.832146 6.580634 5.164111 4.959308 7.398660 7.017734 4.404041 4.329315 1.803754 0.000000 3.125557 2.810819 4.944108 6.446660 4.837708 6.397163 4.434907 2.148650 1.104097 5.015585 7.234186 6.767382 4.632578 4.459766 7.047113 6.861014 4.646807 5.184604 1.776781 1.801153 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7033987 0.8191238 0.7633729</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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21.</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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= 3081 NPrTT= 15450 LenC2= 2957 LenP2D= 10561.</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= 114 RedAO= T EigKep= 2.20D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21.</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">-423.574553624790</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.569270772561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.005282852230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.726591008526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.157320235965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.684572075603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.042018932923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.801595759105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.117023683503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815656182619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014060423513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815872761503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000216578885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815897191369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024429866</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815899532347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002340978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815890225806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009306542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815890291081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815890280375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000010706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815890307528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027153</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815890310900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815890311119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.815890311127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-423.815890311</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.223106976325e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.919284093500e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.084224959039e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22520921.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58948 IEndB=       58948 NGot=   939524096 MDV=   917977859</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977859 LenY=   917964422</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=   6555 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.59192915e-02 2.69223848e-02 -6.35146110e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="21">8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008735409 -0.000816450 -0.018019648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015324449 -0.000773064 0.067382721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004614664 -0.003984667 -0.004778648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006073862 -0.003467460 -0.006088445</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005503821 0.007316460 0.009996023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010081407 0.001555581 0.007231798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002763326 -0.005097267 -0.009042256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016368498 0.000943592 -0.049731535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017468278 0.009488836 -0.005310411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001531372 -0.003365040 -0.000247321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003208023 0.000600574 -0.004560323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000958773 -0.006600342 0.000443785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521883 -0.000611921 0.000062535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000462323 0.006220339 -0.000722837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001399096 -0.002728827 0.004213189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004434122 0.003178870 -0.000579587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003273531 -0.000228707 0.000818080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005860919 -0.001512307 0.001746803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000681970 -0.000322267 0.003122271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003021819 -0.001554882 0.001403569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000481791 0.001758949 0.002660237</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.067382721</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012095522</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825324202068</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825345653502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021451434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825345512808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000140694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825345742050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000229242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825345798611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825345801906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825345801937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825345801935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-423.825345802</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.217652182928e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.898953768075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.985831779889e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22519119.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       58948 IEndB=       58948 NGot=   939524096 MDV=   917977859</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977859 LenY=   917964422</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=   6555 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="114">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="114">-18.800650 -18.755104 -10.027094 -9.947760 -9.905748 -9.905615 -9.896054 -9.891870 -9.887387 -0.999806 -0.924147 -0.767840 -0.696240 -0.650217 -0.589972 -0.567482 -0.500150 -0.489008 -0.441071 -0.429371 -0.423088 -0.413115 -0.400102 -0.373023 -0.358096 -0.342658 -0.338265 -0.326020 -0.304134 -0.298102 -0.283218 -0.268135 -0.263244 -0.242373 -0.223946 -0.041185 0.041558 0.070676 0.097004 0.098442 0.109897 0.116582 0.123741 0.136151 0.147795 0.150598 0.157885 0.168156 0.174875 0.178598 0.191827 0.198581 0.215852 0.230962 0.242527 0.250440 0.259426 0.260912 0.265903 0.279126 0.292309 0.303939 0.309426 0.334063 0.354769 0.366812 0.372125 0.380373 0.402963 0.407366 0.422812 0.444838 0.476404 0.491816 0.497887 0.512312 0.551556 0.566927 0.615630 0.652857 0.735777 0.786171 0.828434 0.838388 0.874316 0.879141 0.910835 0.952209 0.976516 0.980189 1.005047 1.040757 1.060471 1.087716 1.106400 1.118913 1.129367 1.163651 1.188368 1.223513 1.275512 1.301198 1.469164 1.644042 1.734757 22.362139 22.474121 22.557088 22.592892 22.607206 22.631089 22.693701 41.510202 41.529467</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="114">29.115987 29.117253 15.958586 15.958370 15.955108 15.958305 15.958324 15.958684 15.957966 2.489248 2.814530 1.353290 1.541342 1.534203 1.374170 1.555485 1.736438 1.233919 1.321662 1.171438 1.191835 1.700743 1.157054 1.488246 1.339668 1.318378 1.014725 1.498403 1.298419 1.987043 1.562703 1.366478 1.372391 2.111364 2.410851 2.259947 1.884190 1.130782 1.138873 1.318927 1.100010 1.604633 1.239567 1.221880 1.148097 1.332680 1.239772 1.210670 1.112686 1.188193 1.626368 1.377480 1.116413 1.551680 1.627967 1.180046 1.169016 1.101979 1.373560 1.676592 1.303885 1.528725 1.502564 1.677452 1.996634 1.707870 1.831270 1.629372 2.273020 1.803863 1.606275 2.045835 2.170277 2.813200 1.814428 3.131788 1.992835 1.794668 2.710529 2.235218 2.676958 2.572031 2.749627 2.755588 2.917006 2.751344 2.899658 3.030367 3.026537 3.045240 2.789115 2.780807 2.600003 2.741579 2.567320 2.620106 2.637460 2.596956 2.576420 2.901885 2.843450 2.821221 2.873339 5.182657 5.046950 57.406338 57.419256 57.408848 57.398213 57.387798 57.390909 57.361271 105.845798 105.847117</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.217652182928D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1039.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T13:49:54.000+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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.247586 -0.225021 -0.012035 -0.537796 -0.531529 -0.428548 -0.393982 0.297753 -0.775910 0.248075 0.228448 0.228862 0.273480 0.223705 0.223531 0.223725 0.231301 0.225327 0.245124 0.258434 0.244642</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-9.90562 -9.89605 -9.89187 -9.88739 -0.99981 -0.92415 -0.76784 -0.69624 -0.65022 -0.58997 -0.56748 -0.50015 -0.48901 -0.44107 -0.42937 -0.42309 -0.41312 -0.40010 -0.37302 -0.35810 -0.34266 -0.33826 -0.32602 -0.30413 -0.29810 -0.28322 -0.26814 -0.26324 -0.24237 -0.22395</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.04119 0.04156 0.07068 0.09700 0.09844 0.10990 0.11658 0.12374 0.13615 0.14779 0.15060 0.15788 0.16816 0.17488 0.17860 0.19183 0.19858 0.21585 0.23096 0.24253 0.25044 0.25943 0.26091 0.26590 0.27913 0.29231 0.30394 0.30943 0.33406 0.35477 0.36681 0.37212 0.38037 0.40296 0.40737 0.42281 0.44484 0.47640 0.49182 0.49789 0.51231 0.55156 0.56693 0.61563 0.65286 0.73578 0.78617 0.82843 0.83839 0.87432 0.87914 0.91084 0.95221 0.97652 0.98019 1.00505 1.04076 1.06047 1.08772 1.10640 1.11891 1.12937 1.16365 1.18837 1.22351 1.27551 1.30120 1.46916 1.64404 1.73476 22.36214 22.47412 22.55709 22.59289 22.60721 22.63109 22.69370 41.51020 41.52947</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="114">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="114">-18.80065 -18.75510 -10.02709 -9.94776 -9.90575 -9.90562 -9.89605 -9.89187 -9.88739 -0.99981 -0.92415 -0.76784 -0.69624 -0.65022 -0.58997 -0.56748 -0.50015 -0.48901 -0.44107 -0.42937 -0.42309 -0.41312 -0.40010 -0.37302 -0.35810 -0.34266 -0.33826 -0.32602 -0.30413 -0.29810 -0.28322 -0.26814 -0.26324 -0.24237 -0.22395 -0.04119 0.04156 0.07068 0.09700 0.09844 0.10990 0.11658 0.12374 0.13615 0.14779 0.15060 0.15788 0.16816 0.17488 0.17860 0.19183 0.19858 0.21585 0.23096 0.24253 0.25044 0.25943 0.26091 0.26590 0.27913 0.29231 0.30394 0.30943 0.33406 0.35477 0.36681 0.37212 0.38037 0.40296 0.40737 0.42281 0.44484 0.47640 0.49182 0.49789 0.51231 0.55156 0.56693 0.61563 0.65286 0.73578 0.78617 0.82843 0.83839 0.87432 0.87914 0.91084 0.95221 0.97652 0.98019 1.00505 1.04076 1.06047 1.08772 1.10640 1.11891 1.12937 1.16365 1.18837 1.22351 1.27551 1.30120 1.46916 1.64404 1.73476 22.36214 22.47412 22.55709 22.59289 22.60721 22.63109 22.69370 41.51020 41.52947</array>
                        <matrix cols="114"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="114">0.58054 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09264 0.08725 0.01126 0.00347 0.02671 -0.00193 -0.00354 -0.03944 0.00007 0.00338 -0.00106 0.00912 -0.02160 -0.00220 -0.00515 -0.01499 -0.00969 -0.00282 -0.01569 0.00856 0.03211 -0.01107 -0.00386 -0.00606 0.00153 0.00559 -0.00015 0.04968 0.00121 -0.01227 -0.01992 0.01462 0.01827 0.01264 0.00303 -0.00928 0.01035 0.00128 0.00258 0.00359 -0.00258 0.02465 0.00240 -0.00345 0.00921 -0.00579 -0.00998 0.00637 0.01493 -0.01312 0.01377 -0.00257 -0.01527 -0.00248 0.00992 -0.00180 -0.00395 0.00404 -0.00018 -0.00151 -0.00368 0.00537 -0.00419 0.00221 0.00241 0.00621 0.00337 0.00870 -0.00076 0.01610 -0.00340 -0.00040 -0.01264 0.00455 -0.00693 -0.00102 0.00700 -0.01275 -0.01093 0.00081 -0.00947 0.00047 0.00945 0.01237 0.00458 -0.00118 -0.00137 0.00101 -0.00444 -0.01355 0.00817 -0.00620 0.03784 -0.01526 -0.07313 0.12531 0.00029 0.00001 0.00068 -0.00132 -0.00165 -0.00010 -0.00126 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                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="114">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="114">1.13244 0.85925 0.95490 0.88848 1.06312 1.18515 1.15844 0.27189 0.40753 0.34096 1.13253 0.85917 0.97469 0.85988 1.21831 1.08321 1.07596 0.41661 0.37747 0.26098 1.17437 0.81415 0.73056 0.55086 0.84482 0.86597 0.89437 0.01810 0.08030 0.07275 1.17434 0.81427 0.72663 0.63973 0.85201 0.89023 0.89627 0.15386 0.11895 0.22121 1.17433 0.81426 0.72704 0.63798 0.85158 0.91546 0.87659 0.08973 0.27902 0.11476 1.17433 0.81429 0.72705 0.62252 0.87271 0.86940 0.89638 0.11086 0.12805 0.21627 1.17445 0.81409 0.74963 0.64864 0.73935 0.85557 0.98341 0.04550 0.13631 0.22311 1.17470 0.81407 0.81510 0.21652 0.83396 0.77221 0.81338 0.06969 0.12965 0.05602 1.17417 0.81435 0.72841 0.71056 0.88440 0.91036 0.95001 0.16835 0.19358 0.21984 0.51581 0.24454 0.51678 0.25417 0.51293 0.27557 0.51138 0.24769 0.51719 0.25589 0.51658 0.25924 0.51429 0.27412 0.50867 0.25529 0.51465 0.26196 0.50319 0.25021 0.50659 0.24230 0.50302 0.25123</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.262168 -0.258822 -0.046247 -0.487490 -0.480752 -0.431860 -0.370053 0.304700 -0.754027 0.239649 0.229057 0.211508 0.240935 0.226922 0.224180 0.211589 0.236034 0.223392 0.246598 0.251111 0.245743</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.00226536e-01 1.66161550e-01 -6.48396685e-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">0.5089 0.4223 -1.6481</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7758</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.6677 -52.1159 -59.6780</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0308 1.8034 1.0463</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">4.1528 1.7046 -5.8574 -3.0308 1.8034 1.0463</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-47.2983 -10.7979 -12.6814 -10.6189 5.1325 -6.5323 3.9370 -4.3803 -1.9201 -2.7294</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1533.1032 -229.8081 -266.7022 51.0884 0.0670 58.4064 -27.4051 14.2410 -29.1192 -300.2313 -320.8751 -80.8713 -12.0109 -2.5757 15.0372</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">-423.8253458</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.525E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.815E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.0875292,1.2673352,-4.3548644,-2.2533507,1.3407755,0.7778782</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2002265 0.1661615 -0.6483967</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="-1.17793912"
                        y3="-0.09010605"
                        z3="-0.87041296">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000073676 0.000020374 0.000087485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011051 0.000006792 -0.000037784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000035117 -0.000053586 0.000012324</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000051362 0.000045897 -0.000016790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000047570 0.000029790 -0.000011118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000051711 -0.000056352 0.000023431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000024439 0.000013502 -0.000014337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000084717 -0.000033316 -0.000060135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000004582 -0.000000997 0.000021402</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000459 0.000003179 0.000012121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003477 -0.000009011 0.000002809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008170 -0.000004016 0.000004758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011619 -0.000006454 -0.000006957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000012228 0.000003133 0.000017294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011424 0.000001872 0.000004824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006598 -0.000003830 0.000003783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000007554 0.000004618 -0.000001648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007914 0.000000917 -0.000008129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000005421 0.000009490 -0.000016821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000008384 0.000015600 -0.000008623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001780 0.000012396 -0.000007891</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.66368766"
                        y3="-0.20891569"
                        z3="1.41527958"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.29514405"
                        y3="-0.00646262"
                        z3="-0.60785565"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.67492103"
                        y3="-0.73573764"
                        z3="-0.40677762"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.58169704"
                        y3="0.81739549"
                        z3="0.69937359"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.09107675"
                        y3="0.40365642"
                        z3="0.58942555"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.06399575"
                        y3="-0.9038789"
                        z3="-0.66973346"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.94766404"
                        y3="0.1942545"
                        z3="0.2634838"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.15240408"
                        y3="1.03568875"
                        z3="-0.10326391"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.32230442"
                        y3="0.64542567"
                        z3="-1.50087879"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.30007335"
                        y3="-0.88698114"
                        z3="-1.30221215"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.55227393"
                        y3="-1.7056172"
                        z3="0.11030578"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.08196723"
                        y3="0.3692827"
                        z3="1.57549803"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.34998725"
                        y3="1.89468512"
                        z3="0.67243203"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.59576379"
                        y3="0.09449442"
                        z3="1.51905421"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.70138485"
                        y3="1.18049638"
                        z3="0.09607122"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.04689322"
                        y3="-1.49830076"
                        z3="0.25556635"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09362045"
                        y3="-1.5685756"
                        z3="-1.55073429"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.07080334"
                        y3="0.52270914"
                        z3="0.23048114"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.19814278"
                        y3="1.2196478"
                        z3="-1.18594757"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.10227566"
                        y3="1.99813921"
                        z3="0.43544514"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H12O2/c1-6(8)9-5-7-3-2-4-7/h7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000291965</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-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">57</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H12O2)]</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="-1.17794"
                        y3="-0.09011"
                        z3="-0.87041"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.66369"
                        y3="-0.20892"
                        z3="1.41528"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.29514"
                        y3="-0.00646"
                        z3="-0.60786"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.67492"
                        y3="-0.73574"
                        z3="-0.40678"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.5817"
                        y3="0.8174"
                        z3="0.69937"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.09108"
                        y3="0.40366"
                        z3="0.58943"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.0640"
                        y3="-0.90388"
                        z3="-0.66973"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.94766"
                        y3="0.19426"
                        z3="0.26348"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.1524"
                        y3="1.03569"
                        z3="-0.10326"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.3223"
                        y3="0.64543"
                        z3="-1.50088"/>
                  <atom elementType="H"
                        id="a11"
                        x3="3.30007"
                        y3="-0.88698"
                        z3="-1.30221"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.55227"
                        y3="-1.70562"
                        z3="0.11031"/>
                  <atom elementType="H"
                        id="a13"
                        x3="1.08197"
                        y3="0.36928"
                        z3="1.5755"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.34999"
                        y3="1.89469"
                        z3="0.67243"/>
                  <atom elementType="H"
                        id="a15"
                        x3="3.59576"
                        y3="0.09449"
                        z3="1.51905"/>
                  <atom elementType="H"
                        id="a16"
                        x3="3.70139"
                        y3="1.1805"
                        z3="0.09607"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.04689"
                        y3="-1.4983"
                        z3="0.25557"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.09362"
                        y3="-1.56858"
                        z3="-1.55073"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.0708"
                        y3="0.52271"
                        z3="0.23048"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.19814"
                        y3="1.21965"
                        z3="-1.18595"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.10228"
                        y3="1.99814"
                        z3="0.43545"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
               </bondArray>
               <formula concise="C7H12O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">116.0737</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/C7H12O2/c1-6(8)9-5-7-3-2-4-7/h7H,2-5H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/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-26110.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=000291965-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000291965</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="21">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="21">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">0.000201 0.000050 0.068450 0.018181</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.921940e-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">454.7799966009</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">114</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">21</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">21</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="-1.177939"
                                 y3="-0.090106"
                                 z3="-0.870413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.663688"
                                 y3="-0.208916"
                                 z3="1.41528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.295144"
                                 y3="-0.006463"
                                 z3="-0.607856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.674921"
                                 y3="-0.735738"
                                 z3="-0.406778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.581697"
                                 y3="0.817395"
                                 z3="0.699374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.091077"
                                 y3="0.403656"
                                 z3="0.589426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.063996"
                                 y3="-0.903879"
                                 z3="-0.669733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.947664"
                                 y3="0.194255"
                                 z3="0.263484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.152404"
                                 y3="1.035689"
                                 z3="-0.103264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.322304"
                                 y3="0.645426"
                                 z3="-1.500879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.300073"
                                 y3="-0.886981"
                                 z3="-1.302212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.552274"
                                 y3="-1.705617"
                                 z3="0.110306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="1.081967"
                                 y3="0.369283"
                                 z3="1.575498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.349987"
                                 y3="1.894685"
                                 z3="0.672432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.595764"
                                 y3="0.094494"
                                 z3="1.519054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.701385"
                                 y3="1.180496"
                                 z3="0.096071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.046893"
                                 y3="-1.498301"
                                 z3="0.255566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.09362"
                                 y3="-1.568576"
                                 z3="-1.550734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.070803"
                                 y3="0.522709"
                                 z3="0.230481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.198143"
                                 y3="1.219648"
                                 z3="-1.185948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.102276"
                                 y3="1.998139"
                                 z3="0.435445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12O2/c1-6(8)9-5-7-3-2-4-7/h7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="231">0.000000 2.339756 0.000000 2.488387 3.590091 0.000000 3.933996 4.735078 1.573550 0.000000 3.302027 3.478270 1.571529 2.197938 0.000000 4.538659 4.864676 2.197056 1.569658 1.568916 0.000000 1.498300 2.795558 1.524765 2.629514 2.672200 3.529639 0.000000 1.399664 1.252926 3.363826 4.762608 3.610359 5.053612 2.474584 0.000000 2.398842 2.463999 4.595800 6.098179 4.806620 6.313505 3.798426 1.514567 0.000000 2.681363 4.260285 1.105978 2.221316 2.222155 2.748888 2.162057 3.742890 4.704109 0.000000 4.568813 5.699426 2.297212 1.102493 3.140710 2.299504 3.297349 5.582044 6.838757 2.509843 0.000000 4.181647 4.660194 2.232321 1.105931 2.766697 2.229102 2.728144 4.886964 6.332750 3.104214 1.795710 0.000000 3.361650 2.810446 2.225683 2.772723 1.103688 2.238312 2.774575 3.306158 4.603503 3.098082 3.844400 2.934928 0.000000 3.565133 3.749560 2.292708 3.136761 1.102256 2.293785 3.359634 3.732721 4.648774 2.506929 3.929341 3.837141 1.792823 0.000000 5.341523 5.269218 3.134771 2.290429 2.291490 1.102043 4.273280 5.684717 7.003966 3.819966 3.001711 2.512736 2.529401 3.000162 0.000000 5.133841 5.696910 2.773875 2.231241 2.233583 1.104244 4.261652 5.736938 6.858216 2.914889 2.527985 3.106494 3.115786 2.524149 1.793164 0.000000 2.128405 2.370965 2.184523 2.903183 2.865610 3.684530 1.105356 2.545140 4.024185 3.091175 3.742000 2.611465 2.550376 3.692886 4.171612 4.609879 0.000000 2.065326 3.705947 2.184691 2.943700 3.601419 4.177886 1.104021 3.250508 4.406136 2.532579 3.287503 2.970322 3.808603 4.302918 4.945140 4.825488 1.813119 0.000000 3.155340 2.780868 5.456759 6.891631 5.679565 7.171858 4.465658 2.148649 1.103626 5.665534 7.659386 6.988922 5.327631 5.609154 7.785887 7.801132 4.502995 4.988849 0.000000 2.428218 3.340918 4.693311 6.238872 5.153942 6.585749 3.926499 2.171631 1.099153 4.567642 6.832146 6.580634 5.164111 4.959308 7.398661 7.017734 4.404042 4.329315 1.803755 0.000000 3.125557 2.810819 4.944108 6.446660 4.837708 6.397164 4.434908 2.148650 1.104097 5.015585 7.234186 6.767382 4.632578 4.459766 7.047114 6.861014 4.646807 5.184604 1.776780 1.801154 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H12O2</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="1.226148"
                                 y3="0.914088"
                                 z3="-0.282907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.724674"
                                 y3="-0.891249"
                                 z3="1.11948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.225532"
                                 y3="0.499626"
                                 z3="-0.380689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.664365"
                                 y3="0.651551"
                                 z3="0.237966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.420022"
                                 y3="-1.059646"
                                 z3="-0.357303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.962292"
                                 y3="-0.831252"
                                 z3="-0.181988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.083245"
                                 y3="1.121371"
                                 z3="0.415253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.031606"
                                 y3="-0.139053"
                                 z3="0.165636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.304639"
                                 y3="-0.225793"
                                 z3="-0.650314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-1.202506"
                                 y3="0.880435"
                                 z3="-1.418785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-3.310894"
                                 y3="1.441672"
                                 z3="-0.17821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.625918"
                                 y3="0.764728"
                                 z3="1.337419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.953909"
                                 y3="-1.510294"
                                 z3="0.535884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.090192"
                                 y3="-1.618181"
                                 z3="-1.248494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.482815"
                                 y3="-1.464034"
                                 z3="0.554994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.503836"
                                 y3="-0.887114"
                                 z3="-1.142698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.017235"
                                 y3="0.687065"
                                 z3="1.429567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.184051"
                                 y3="2.219184"
                                 z3="0.474482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.175488"
                                 y3="-0.164272"
                                 z3="0.024837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.354915"
                                 y3="0.575565"
                                 z3="-1.400938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.34965"
                                 y3="-1.208296"
                                 z3="-1.152004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                        </bondArray>
                        <formula concise="C7H12O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">116.0737</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H12O2/c1-6(8)9-5-7-3-2-4-7/h7H,2-5H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,6,4,5,7,8,3,2,1/E:(3,4)/CRV:6.3,8.1/rA:21OO1CCCCCC3CHHHHHHHHHHHH/rB:;;s3;s3;s4s5;s1s3;s1s2;s8;s3;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.7033979 0.8191238 0.7633729</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= 3081 NPrTT= 15450 LenC2= 2957 LenP2D= 10561.</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= 114 RedAO= T EigKep= 2.20D-03 NBF= 114</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114</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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21.</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">-423.588667017538</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.660500892309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071833874772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.685923220313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025422328004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.414087541285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.271835679028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.806039368976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.391951827691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.823987343819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017947974843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825302647492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001315303673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825343123917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040476425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825351665073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008541156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825329504052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000022161021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825329579731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825329614893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825329629385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825329645577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825329645712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825329645739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-423.825329645751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-423.825329646</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">4.217653167008e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.898953859775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.985832168280e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=22519311.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       59140 IEndB=       59140 NGot=   939524096 MDV=   917977667</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   917977667 LenY=   917964230</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=   6555 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=    21.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     22 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=111111111111111111111</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= 939523768 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=22516965.</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= 6555 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 0 Test12= 4.19D-15 1.52D-09 XBig12= 7.93D+01 3.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 63 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 1 Test12= 4.19D-15 1.52D-09 XBig12= 3.47D+01 1.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 2 Test12= 4.19D-15 1.52D-09 XBig12= 6.95D-02 3.45D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 3 Test12= 4.19D-15 1.52D-09 XBig12= 1.46D-05 3.48D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 4 Test12= 4.19D-15 1.52D-09 XBig12= 1.01D-09 3.30D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.19D-15 1.52D-09 XBig12= 4.18D-14 2.24D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 283 with 66 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 79.65 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">97.193 -4.539 74.627 -3.177 -1.488 67.135</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">128.834 -9.340 130.067 -4.336 -18.031 121.260</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">PT511.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-10T13:52:08.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-18.80066 -18.75510 -10.02709 -9.94776 -9.90574 -9.90561 -9.89605 -9.89186 -9.88738 -0.99981 -0.92415 -0.76783 -0.69624 -0.65022 -0.58997 -0.56748 -0.50015 -0.48901 -0.44107 -0.42937 -0.42308 -0.41312 -0.40010 -0.37302 -0.35810 -0.34266 -0.33827 -0.32602 -0.30413 -0.29810 -0.28322 -0.26813 -0.26324 -0.24237 -0.22394</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="79">-0.04118 0.04155 0.07067 0.09701 0.09844 0.10991 0.11658 0.12375 0.13615 0.14780 0.15060 0.15788 0.16815 0.17487 0.17860 0.19183 0.19858 0.21585 0.23096 0.24253 0.25044 0.25943 0.26092 0.26589 0.27914 0.29230 0.30393 0.30944 0.33406 0.35478 0.36683 0.37212 0.38036 0.40295 0.40734 0.42280 0.44482 0.47641 0.49181 0.49789 0.51231 0.55155 0.56695 0.61565 0.65288 0.73577 0.78621 0.82844 0.83840 0.87433 0.87913 0.91084 0.95222 0.97652 0.98019 1.00506 1.04077 1.06047 1.08771 1.10640 1.11891 1.12937 1.16365 1.18836 1.22349 1.27552 1.30123 1.46918 1.64403 1.73475 22.36214 22.47412 22.55709 22.59289 22.60721 22.63109 22.69371 41.51019 41.52948</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="21">-0.262175 -0.258795 -0.046105 -0.487553 -0.480717 -0.431817 -0.370056 0.304681 -0.754036 0.239586 0.229072 0.211501 0.240909 0.226913 0.224159 0.211566 0.236034 0.223394 0.246594 0.251114 0.245732</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">O O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.262175 -0.258795 0.193481 -0.046981 -0.012895 0.003908 0.089372 0.304681 -0.010595</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">-1.91254151e-01 4.35252821e-01 -5.11954486e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.71929574e+01 -4.53863496e+00 7.46268183e+01 -3.17706408e+00 -1.48768967e+00 6.71349337e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-40.8220 -16.2310 -8.3244 -0.0013 -0.0011 -0.0011 7.1944 40.5249 57.6519</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="57">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="57">-40.7851 39.9155 57.6125 81.0173 126.2089 205.7475 288.9029 319.3543 395.7867 462.6625 572.0572 611.9793 634.5250 754.7320 776.1213 793.0379 871.1291 895.6285 929.7236 945.0169 965.5584 969.4015 1000.7729 1042.2357 1051.6086 1115.0439 1162.7388 1176.5171 1191.8918 1204.4341 1221.0825 1233.7687 1243.7419 1248.3567 1268.2383 1327.4664 1361.4426 1382.5675 1452.2131 1455.9344 1456.5134 1458.5047 1464.1856 1481.3444 1643.1023 3004.5020 3008.2804 3010.9132 3016.5539 3018.6542 3025.2798 3075.0009 3085.9224 3087.7617 3096.3749 3105.9292 3140.3122</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="57">1.0619 3.6975 4.4491 2.6148 2.0908 4.0798 2.7966 4.1416 1.9037 3.3444 3.2041 4.2697 2.1494 1.5847 2.0988 1.6314 2.2545 1.8106 2.9408 3.1149 1.2827 2.5662 1.8666 1.8094 2.1006 2.3856 2.1043 1.3161 2.6840 1.5044 1.1297 1.3001 1.3887 1.3836 1.3297 1.3592 1.4115 1.2341 1.0894 1.0815 1.0836 1.0466 1.0857 1.1254 9.6192 1.0593 1.0364 1.0637 1.0582 1.0783 1.0641 1.1059 1.1073 1.1081 1.0972 1.1067 1.1012</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="57">0.0010 0.0035 0.0087 0.0101 0.0196 0.1018 0.1375 0.2489 0.1757 0.4218 0.6178 0.9422 0.5099 0.5318 0.7449 0.6045 1.0080 0.8557 1.4977 1.6390 0.7046 1.4209 1.1014 1.1580 1.3687 1.7476 1.6762 1.0733 2.2465 1.2858 0.9924 1.1660 1.2657 1.2704 1.2601 1.4112 1.5414 1.3899 1.3537 1.3506 1.3544 1.3117 1.3714 1.4550 15.3010 5.6339 5.5262 5.6817 5.6733 5.7891 5.7379 6.1610 6.2130 6.2246 6.1977 6.2900 6.3984</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="57">1.4495 1.9731 1.2159 1.1282 1.5111 3.6616 9.6020 4.5669 1.6090 7.5510 2.2573 5.8016 10.2941 2.4362 11.6856 3.0947 2.1612 2.7814 41.5045 9.2326 0.3846 29.0827 49.4040 6.4275 7.3409 5.0509 1.8271 0.9918 253.5657 73.7285 0.8639 2.0714 9.4666 7.8517 4.5075 2.7722 0.3644 50.1417 12.9430 8.5617 14.0257 15.1349 9.4753 4.2361 174.2648 30.1609 3.0706 35.5855 48.7138 33.1058 20.9296 17.6628 29.6777 2.8955 7.5860 80.0550 9.7864</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="21">8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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