<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.9019"
                        y3="-0.0680"
                        z3="1.4325"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.5624"
                        y3="-0.8655"
                        z3="-0.3402"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.6239"
                        y3="0.2590"
                        z3="-0.2694"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.8854"
                        y3="-0.4992"
                        z3="0.0711"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7575"
                        y3="0.8865"
                        z3="1.1178"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.9834"
                        y3="-0.3008"
                        z3="-0.7053"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7707"
                        y3="-1.7519"
                        z3="-0.0037"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.4720"
                        y3="0.5621"
                        z3="-0.8346"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.8972"
                        y3="1.7777"
                        z3="-0.4682"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.5522"
                        y3="-1.2693"
                        z3="-1.3622"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.9063"
                        y3="-1.6828"
                        z3="0.3099"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.3515"
                        y3="1.0502"
                        z3="-0.9785"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.9012"
                        y3="1.5233"
                        z3="1.3555"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.6417"
                        y3="1.5322"
                        z3="1.1670"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.8605"
                        y3="0.1231"
                        z3="1.8960"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.3277"
                        y3="-1.0856"
                        z3="-0.0232"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.9239"
                        y3="-0.7272"
                        z3="-1.7123"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.7422"
                        y3="0.4888"
                        z3="-0.7245"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3959"
                        y3="-2.5371"
                        z3="0.6636"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.8178"
                        y3="-2.1598"
                        z3="-1.0195"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.7929"
                        y3="-1.5307"
                        z3="0.3268"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.5453"
                        y3="0.3058"
                        z3="-1.8903"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.5391"
                        y3="-0.7846"
                        z3="1.9809"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2981"
                        y3="2.4611"
                        z3="-1.2091"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.8566"
                        y3="2.1190"
                        z3="0.5596"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</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/C8H16O/c1-5-8(4,9)6-7(2)3/h5,7,9H,1,6H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,2,3,4,1/E:(2,3)/CRV:1.3,5.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s4;s8;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s1;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-24336.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=000102981.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">4 23 3 4 10 11 5 6 12 7 8 13 14 15 16 17 18 19 20 21 9 22 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4282 0.9726 1.548 1.549 1.0989 1.0995 1.5284 1.5335 1.0968 1.5358 1.5135 1.0933 1.096 1.095 1.0953 1.0952 1.0953 1.0965 1.0957 1.0968 1.3389 1.0888 1.0848 1.0837</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">4 3 3 3 4 4 10 2 2 2 5 5 6 1 1 1 2 2 7 3 3 3 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 4 4 9 8 8 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">23 4 10 11 10 11 11 5 6 12 6 12 12 2 7 8 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.1038 117.1933 108.4105 107.365 108.9747 108.1271 106.239 113.5593 109.2529 108.9134 109.2917 108.1998 107.4416 109.5913 106.6214 110.747 109.4489 111.6646 108.6267 111.5931 110.6804 111.5328 106.1987 108.9802 107.6352 111.2978 110.8137 110.8549 108.1024 108.0403 107.5902 110.9422 111.9381 110.9805 108.1991 106.2361 108.3233 126.5804 116.1823 117.2357 120.1612 122.2454 117.5934</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">23 23 23 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 1 1 1 2 2 2 8 8 8 1 1 2 2 7 7 4 4 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="58">2 7 8 5 6 12 5 6 12 5 6 12 1 7 8 1 7 8 1 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 9 22 24 25 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="58">57.7854 -60.5794 -178.5828 -57.4195 -179.7003 63.2165 178.7807 56.4999 -60.5832 64.394 -57.8868 -174.9699 60.8452 177.4398 -62.2458 -175.6417 -59.0472 61.2672 -60.5721 56.0225 176.3369 72.8646 -169.0952 -49.2896 -164.876 -46.8359 72.9697 -48.1727 69.8674 -170.327 63.227 -57.1021 -176.4945 -61.5805 178.0904 58.698 -178.7633 60.9076 -58.4849 58.9033 179.878 -58.9615 -59.5548 61.4199 -177.4197 178.2927 -60.7326 60.4278 -3.2251 177.2576 119.2062 -60.3111 -119.9988 60.4839 -179.7461 0.1462 -0.2333 179.659</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">135</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 3741 NPrTT= 18382 LenC2= 3662 LenP2D= 13029.</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= 122 RedAO= T EigKep= 2.40D-03 NBF= 122</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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 7 out of a maximum of 135</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="69">0.00215 0.00248 0.00306 0.00345 0.00459 0.00595 0.00987 0.01584 0.02907 0.03049 0.03467 0.03529 0.04645 0.04829 0.05003 0.05273 0.05403 0.05434 0.05491 0.05538 0.05633 0.05745 0.06684 0.07836 0.08972 0.12708 0.14484 0.15508 0.15898 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16027 0.16241 0.16361 0.16376 0.17245 0.17726 0.18321 0.22177 0.25080 0.27990 0.28995 0.29155 0.30390 0.30823 0.32423 0.33569 0.33814 0.33912 0.34059 0.34066 0.34165 0.34199 0.34214 0.34224 0.34245 0.34935 0.35034 0.35329 0.35555 0.36056 0.37601 0.52300 0.59205</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.47122285D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00283969 0.00000366 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000258 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="125">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="125">2.80356 1.87189 2.93369 2.95375 2.09752 2.10338 2.92448 2.92696 2.09582 2.93614 2.87197 2.08239 2.09082 2.09582 2.09356 2.09154 2.08982 2.09337 2.08889 2.08444 2.55848 2.07992 2.07126 2.06747 1.88498 2.05529 1.88943 1.90437 1.86633 1.88858 1.84917 1.97316 1.91113 1.88095 1.92599 1.88232 1.88770 1.94556 1.89266 1.86432 1.91030 1.94071 1.90908 1.93822 1.92910 1.92942 1.89878 1.89087 1.87581 1.93378 1.94844 1.93547 1.88180 1.87770 1.88401 1.93217 1.94633 1.91032 1.88142 1.89890 1.89361 2.19122 1.99206 2.09976 2.11765 2.10283 2.06271 0.94859 -1.15553 3.07181 -1.21670 2.91135 0.86183 2.94861 0.79347 -1.25604 0.94377 -1.21137 3.02230 1.14957 -3.03987 -0.92872 -3.00387 -0.91012 1.20102 -1.01879 1.07495 -3.09709 1.05188 -3.12217 -1.04751 -3.08438 -0.97525 1.09941 -1.02586 1.08328 -3.12525 1.07089 -1.02676 -3.12837 -1.11181 3.07373 0.97211 3.11616 1.01851 -1.08310 1.17817 -3.01033 -0.91490 -0.94770 1.14699 -3.04077 -3.07793 -0.98324 1.11219 0.04374 -3.11633 2.17003 -0.99004 -2.00129 1.12182 3.12208 -0.01816 0.00002 -3.14022</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="125">0.00001 0.00001 0.00005 -0.00009 0.00002 -0.00001 -0.00010 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00008 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00000 0.00000 -0.00004 -0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00003 -0.00004 -0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00002 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 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="125">0.00001 -0.00002 -0.00001 -0.00005 0.00003 0.00006 0.00006 0.00007 0.00004 0.00011 -0.00007 0.00003 0.00010 -0.00005 0.00002 0.00006 0.00003 0.00007 0.00001 0.00008 0.00009 0.00001 0.00006 0.00002 0.00006 0.00012 -0.00024 -0.00005 0.00004 0.00009 0.00004 0.00013 -0.00025 -0.00004 0.00009 0.00004 0.00002 -0.00002 0.00000 -0.00002 -0.00007 0.00011 0.00000 0.00010 -0.00012 0.00000 -0.00014 0.00008 0.00008 0.00006 0.00005 -0.00003 -0.00005 0.00000 -0.00004 0.00010 0.00010 -0.00009 0.00000 -0.00008 -0.00004 0.00007 0.00006 -0.00013 -0.00003 0.00011 -0.00008 -0.00054 -0.00044 -0.00043 0.00103 0.00100 0.00113 0.00109 0.00106 0.00120 0.00120 0.00117 0.00130 -0.00013 -0.00018 -0.00016 -0.00033 -0.00038 -0.00036 -0.00022 -0.00028 -0.00025 0.00030 0.00012 0.00014 0.00014 -0.00004 -0.00002 0.00024 0.00006 0.00008 -0.00010 -0.00011 -0.00008 -0.00016 -0.00017 -0.00013 -0.00027 -0.00029 -0.00025 -0.00033 -0.00019 -0.00023 -0.00026 -0.00013 -0.00017 -0.00035 -0.00022 -0.00026 0.00001 -0.00002 0.00003 0.00001 0.00002 -0.00001 -0.00008 0.00020 -0.00006 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="125">0.00014 0.00003 0.00021 -0.00039 0.00008 -0.00001 -0.00033 -0.00001 0.00005 0.00004 -0.00016 -0.00004 0.00008 -0.00003 0.00001 0.00000 0.00008 -0.00005 0.00000 0.00007 -0.00012 0.00005 0.00002 -0.00001 -0.00021 0.00016 -0.00011 -0.00013 0.00016 -0.00008 -0.00001 0.00030 -0.00021 0.00001 -0.00007 -0.00005 0.00001 0.00005 -0.00020 -0.00011 0.00014 0.00011 -0.00001 -0.00013 -0.00017 -0.00001 0.00022 -0.00009 0.00019 -0.00023 -0.00012 0.00030 0.00001 0.00003 0.00002 -0.00024 -0.00012 0.00004 0.00014 0.00004 0.00015 0.00005 0.00022 -0.00027 -0.00009 0.00014 -0.00006 -0.00393 -0.00401 -0.00383 0.00212 0.00216 0.00225 0.00188 0.00192 0.00202 0.00202 0.00206 0.00215 0.00094 0.00082 0.00097 0.00103 0.00091 0.00106 0.00106 0.00094 0.00109 0.00007 0.00015 0.00027 -0.00005 0.00003 0.00016 -0.00010 -0.00002 0.00011 -0.00009 0.00014 -0.00001 -0.00028 -0.00005 -0.00019 -0.00019 0.00004 -0.00010 0.00040 0.00033 0.00047 0.00037 0.00031 0.00044 0.00015 0.00009 0.00022 -0.00081 -0.00072 -0.00075 -0.00066 -0.00052 -0.00042 0.00047 -0.00051 0.00036 -0.00062</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="125">0.00015 0.00001 0.00020 -0.00044 0.00011 0.00004 -0.00027 0.00006 0.00009 0.00014 -0.00022 -0.00001 0.00018 -0.00008 0.00003 0.00006 0.00011 0.00002 0.00002 0.00015 -0.00003 0.00006 0.00009 0.00001 -0.00015 0.00027 -0.00034 -0.00018 0.00020 0.00001 0.00003 0.00043 -0.00046 -0.00003 0.00002 0.00000 0.00003 0.00003 -0.00019 -0.00013 0.00007 0.00022 -0.00002 -0.00003 -0.00028 -0.00001 0.00009 -0.00002 0.00027 -0.00018 -0.00007 0.00028 -0.00004 0.00003 -0.00003 -0.00014 -0.00002 -0.00005 0.00014 -0.00004 0.00011 0.00012 0.00028 -0.00040 -0.00011 0.00025 -0.00014 -0.00447 -0.00445 -0.00426 0.00315 0.00316 0.00339 0.00298 0.00298 0.00321 0.00322 0.00323 0.00346 0.00081 0.00064 0.00081 0.00070 0.00053 0.00070 0.00084 0.00066 0.00083 0.00037 0.00026 0.00041 0.00010 -0.00001 0.00014 0.00014 0.00004 0.00019 -0.00019 0.00002 -0.00008 -0.00043 -0.00022 -0.00032 -0.00046 -0.00024 -0.00035 0.00007 0.00014 0.00023 0.00011 0.00018 0.00027 -0.00020 -0.00013 -0.00004 -0.00080 -0.00073 -0.00072 -0.00065 -0.00050 -0.00043 0.00039 -0.00031 0.00030 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="125">2.80371 1.87191 2.93389 2.95331 2.09763 2.10342 2.92422 2.92702 2.09592 2.93629 2.87174 2.08238 2.09100 2.09574 2.09358 2.09160 2.08994 2.09339 2.08891 2.08459 2.55845 2.07998 2.07135 2.06748 1.88482 2.05556 1.88908 1.90419 1.86652 1.88859 1.84920 1.97359 1.91067 1.88092 1.92601 1.88232 1.88773 1.94559 1.89247 1.86419 1.91037 1.94093 1.90906 1.93819 1.92881 1.92941 1.89886 1.89086 1.87607 1.93360 1.94837 1.93575 1.88176 1.87773 1.88398 1.93204 1.94632 1.91027 1.88156 1.89886 1.89372 2.19134 1.99234 2.09936 2.11754 2.10308 2.06257 0.94412 -1.15998 3.06755 -1.21355 2.91451 0.86522 2.95159 0.79646 -1.25283 0.94699 -1.20814 3.02576 1.15038 -3.03923 -0.92791 -3.00317 -0.90959 1.20172 -1.01796 1.07562 -3.09625 1.05225 -3.12191 -1.04710 -3.08429 -0.97526 1.09955 -1.02571 1.08332 -3.12506 1.07070 -1.02674 -3.12846 -1.11224 3.07351 0.97179 3.11570 1.01827 -1.08345 1.17824 -3.01019 -0.91467 -0.94759 1.14717 -3.04050 -3.07813 -0.98337 1.11215 0.04294 -3.11706 2.16931 -0.99070 -2.00179 1.12139 3.12247 -0.01847 0.00033 -3.14061</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">0.000095 0.000020 0.008797 0.002839</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">-4.696679e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">4 23 3 4 10 11 5 6 12 7 8 13 14 15 16 17 18 19 20 21 9 22 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4836 0.9906 1.5524 1.5631 1.11 1.1131 1.5476 1.5489 1.1091 1.5537 1.5198 1.102 1.1064 1.1091 1.1079 1.1068 1.1059 1.1078 1.1054 1.103 1.3539 1.1006 1.0961 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">4 3 3 3 4 4 10 2 2 2 5 5 6 1 1 1 2 2 7 3 3 3 13 13 14 3 3 3 16 16 17 4 4 4 19 19 20 4 4 9 8 8 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">1 2 2 2 2 2 2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">23 4 10 11 10 11 11 5 6 12 6 12 12 2 7 8 7 8 8 13 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 9 22 22 24 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="43">108.0012 117.7594 108.2563 109.1122 106.9326 108.2077 105.9499 113.0538 109.4996 107.7703 110.3509 107.849 108.1573 111.4726 108.4417 106.8177 109.4522 111.1944 109.382 111.0521 110.529 110.5475 108.792 108.339 107.4757 110.7972 111.6373 110.8944 107.8189 107.5844 107.9457 110.7054 111.5167 109.4531 107.7976 108.7987 108.4958 125.5478 114.1365 120.3073 121.3325 120.4831 118.1844</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">23 23 23 4 4 4 10 10 10 11 11 11 3 3 3 10 10 10 11 11 11 2 2 2 6 6 6 12 12 12 2 2 2 5 5 5 12 12 12 1 1 1 2 2 2 8 8 8 1 1 2 2 7 7 4 4 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="57">2 7 8 5 6 12 5 6 12 5 6 12 1 7 8 1 7 8 1 7 8 13 14 15 13 14 15 13 14 15 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 9 22 9 22 9 22 24 25 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="57">54.3502 -66.2071 176.0017 -69.7116 166.808 49.3795 168.9432 45.4627 -71.9658 54.0739 -69.4065 173.165 65.8656 -174.1717 -53.2118 -172.109 -52.1463 68.8135 -58.3725 61.5902 -177.4499 60.2682 -178.8872 -60.018 -176.7221 -55.8775 62.9917 -58.7774 62.0672 -179.0636 61.3573 -58.829 -179.2425 -63.7021 176.1115 55.698 178.5428 58.3564 -62.057 67.504 -172.4792 -52.4201 -54.2992 65.7176 -174.2233 -176.3522 -56.3353 63.7237 2.5063 -178.5525 124.3334 -56.7254 -114.6656 64.2757 178.8821 -1.0402 0.0012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.9019"
                                 y3="-0.0680"
                                 z3="1.4325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.5624"
                                 y3="-0.8655"
                                 z3="-0.3402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.6239"
                                 y3="0.2590"
                                 z3="-0.2694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.8854"
                                 y3="-0.4992"
                                 z3="0.0711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7575"
                                 y3="0.8865"
                                 z3="1.1178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.9834"
                                 y3="-0.3008"
                                 z3="-0.7053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7707"
                                 y3="-1.7519"
                                 z3="-0.0037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.4720"
                                 y3="0.5621"
                                 z3="-0.8346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.8972"
                                 y3="1.7777"
                                 z3="-0.4682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.5522"
                                 y3="-1.2693"
                                 z3="-1.3622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.9063"
                                 y3="-1.6828"
                                 z3="0.3099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.3515"
                                 y3="1.0502"
                                 z3="-0.9785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.9012"
                                 y3="1.5233"
                                 z3="1.3555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.6417"
                                 y3="1.5322"
                                 z3="1.1670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.8605"
                                 y3="0.1231"
                                 z3="1.8960">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.3277"
                                 y3="-1.0856"
                                 z3="-0.0232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.9239"
                                 y3="-0.7272"
                                 z3="-1.7123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.7422"
                                 y3="0.4888"
                                 z3="-0.7245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.3959"
                                 y3="-2.5371"
                                 z3="0.6636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.8178"
                                 y3="-2.1598"
                                 z3="-1.0195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.7929"
                                 y3="-1.5307"
                                 z3="0.3268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.5453"
                                 y3="0.3058"
                                 z3="-1.8903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.5391"
                                 y3="-0.7846"
                                 z3="1.9809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.2981"
                                 y3="2.4611"
                                 z3="-1.2091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.8566"
                                 y3="2.1190"
                                 z3="0.5596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O/c1-5-8(4,9)6-7(2)3/h5,7,9H,1,6H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,2,3,4,1/E:(2,3)/CRV:1.3,5.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s4;s8;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.433649 0.000000 3.063178 1.547997 0.000000 1.428151 1.549022 2.643368 0.000000 2.842976 2.573622 1.528375 3.162383 0.000000 4.440714 2.512653 1.533501 3.950921 2.497240 0.000000 2.377604 2.518391 3.954444 1.535776 4.546110 5.019900 0.000000 2.421112 2.534020 3.161632 1.513522 3.787713 4.540033 2.476734 0.000000 2.830175 3.612827 3.839807 2.549286 4.082458 5.310050 3.562280 1.338928 0.000000 3.371628 1.098928 2.162973 2.171197 3.500089 2.698193 2.733915 2.780247 4.010362 0.000000 2.671591 1.099489 2.149680 2.160584 2.824632 2.693492 2.696192 3.464934 4.521074 1.758490 0.000000 3.484409 2.167951 1.096824 2.916509 2.141520 2.136103 4.306986 2.868990 3.368043 2.483181 3.054090 0.000000 2.406104 2.948991 2.181983 2.988667 1.093282 3.451057 4.439979 3.369350 3.349872 3.912328 3.372296 2.423665 0.000000 3.897208 3.513418 2.172602 4.215213 1.095974 2.642377 5.623622 4.676540 4.830710 4.314078 3.752660 2.549531 1.750700 0.000000 2.807527 2.768210 2.182523 3.355217 1.094981 2.864849 4.506673 4.330641 4.737874 3.777075 2.586017 3.062898 1.781280 1.768411 0.000000 4.587384 2.792099 2.184376 4.254758 2.767054 1.095315 5.141791 5.139105 5.974621 3.087081 2.516104 3.062614 3.820350 2.956357 2.701289 0.000000 4.996104 2.734679 2.178199 4.212276 3.460344 1.095174 5.099862 4.664396 5.573627 2.457927 3.012171 2.483960 4.308998 3.670816 3.856638 1.773292 0.000000 5.150761 3.477491 2.178788 4.798313 2.737018 1.095269 5.994360 5.215877 5.790491 3.697794 3.718623 2.468832 3.669860 2.424367 3.246776 1.772672 1.767490 0.000000 2.632812 2.763476 4.219936 2.182820 4.676673 5.104233 1.096496 3.443172 4.488850 3.083225 2.480939 4.807642 4.716168 5.754548 4.381737 4.989082 5.251791 6.122333 0.000000 3.350642 2.793208 4.273002 2.194623 5.160500 5.158112 1.095651 2.750001 3.976700 2.554865 3.068478 4.511124 5.157404 6.188601 5.219355 5.350018 5.001603 6.165688 1.775720 0.000000 2.633998 3.485028 4.802770 2.183559 5.212934 5.995292 1.096838 2.733759 3.518496 3.756427 3.702364 5.053801 4.902195 6.294614 5.181851 6.146736 6.122528 6.920343 1.754390 1.777389 0.000000 3.405098 2.866558 3.559963 2.220492 4.504927 4.720308 2.800749 1.088837 2.076702 2.675694 3.847824 3.126813 4.242981 5.327486 5.095971 5.400758 4.590482 5.417586 3.824501 2.629017 3.137638 0.000000 0.972565 2.570477 3.291127 1.961814 2.968483 4.456202 2.528071 3.257444 3.795775 3.549956 2.384992 3.962185 2.791414 4.018393 2.566945 4.365680 5.063140 5.222094 2.353857 3.539583 2.893497 4.145793 0.000000 3.914559 4.472551 4.595037 3.521081 4.933733 5.981317 4.413673 2.104493 1.084753 4.697184 5.454122 3.919617 4.206205 5.559706 5.692262 6.755373 6.139035 6.372600 5.413222 4.649662 4.305611 2.382448 4.879011 0.000000 2.540940 3.945686 4.032458 2.834931 3.859062 5.557068 3.912615 2.125006 1.083747 4.579979 4.706341 3.714834 2.931514 4.576895 4.425654 6.122588 6.009623 5.971016 4.679992 4.561052 3.775071 3.063758 3.490959 1.854792 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1967869 1.0696094 0.9710224</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.88165 -9.88011 -9.87134 -9.86061 -0.94358 -0.73708 -0.70824 -0.66442 -0.61475 -0.60391 -0.55669 -0.50233 -0.49921 -0.43284 -0.41737 -0.39903 -0.39369 -0.38169 -0.36859 -0.34617 -0.34355 -0.33329 -0.32936 -0.31665 -0.29805 -0.27995 -0.27907 -0.27140 -0.26316 -0.22708 -0.20485</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.01461 0.04516 0.09789 0.10525 0.11420 0.12498 0.12957 0.13282 0.13944 0.15238 0.15559 0.16216 0.17593 0.17996 0.18562 0.19522 0.19732 0.20470 0.21058 0.22472 0.22604 0.24226 0.24795 0.26339 0.26529 0.27358 0.28781 0.29183 0.31879 0.32336 0.33120 0.34011 0.36369 0.37050 0.38259 0.40174 0.41293 0.42412 0.43355 0.45197 0.45696 0.49186 0.51130 0.52199 0.54309 0.56451 0.59408 0.61432 0.69808 0.72464 0.77449 0.84430 0.85458 0.88596 0.91297 0.93004 0.96549 0.98100 0.99631 1.00979 1.05080 1.07320 1.10165 1.10608 1.11898 1.14309 1.16614 1.17788 1.18290 1.20323 1.21788 1.25266 1.28259 1.35604 1.38877 1.46053 1.79106 22.43141 22.52301 22.59320 22.64371 22.65456 22.67133 22.69874 22.71637 41.56722</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="122">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="122">-18.74915 -9.95669 -9.89563 -9.89015 -9.88891 -9.88165 -9.88011 -9.87134 -9.86061 -0.94358 -0.73708 -0.70824 -0.66442 -0.61475 -0.60391 -0.55669 -0.50233 -0.49921 -0.43284 -0.41737 -0.39903 -0.39369 -0.38169 -0.36859 -0.34617 -0.34355 -0.33329 -0.32936 -0.31665 -0.29805 -0.27995 -0.27907 -0.27140 -0.26316 -0.22708 -0.20485 -0.01461 0.04516 0.09789 0.10525 0.11420 0.12498 0.12957 0.13282 0.13944 0.15238 0.15559 0.16216 0.17593 0.17996 0.18562 0.19522 0.19732 0.20470 0.21058 0.22472 0.22604 0.24226 0.24795 0.26339 0.26529 0.27358 0.28781 0.29183 0.31879 0.32336 0.33120 0.34011 0.36369 0.37050 0.38259 0.40174 0.41293 0.42412 0.43355 0.45197 0.45696 0.49186 0.51130 0.52199 0.54309 0.56451 0.59408 0.61432 0.69808 0.72464 0.77449 0.84430 0.85458 0.88596 0.91297 0.93004 0.96549 0.98100 0.99631 1.00979 1.05080 1.07320 1.10165 1.10608 1.11898 1.14309 1.16614 1.17788 1.18290 1.20323 1.21788 1.25266 1.28259 1.35604 1.38877 1.46053 1.79106 22.43141 22.52301 22.59320 22.64371 22.65456 22.67133 22.69874 22.71637 41.56722</array>
                     <matrix cols="122"
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="122">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  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|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="122">1.13225 0.85951 0.93747 0.92302 1.32214 1.16969 0.98290 0.49882 0.38989 0.23297 1.17432 0.81411 0.72660 0.62929 0.86082 0.88377 0.91675 0.04737 0.15317 0.26774 1.17431 0.81415 0.72601 0.52794 0.85426 0.88110 0.88687 0.02345 0.07975 0.05251 1.17443 0.81394 0.74589 0.48664 0.90201 0.88930 0.73967 0.00484 0.05321 -0.06097 1.17423 0.81429 0.72669 0.68589 0.93518 0.91236 0.87346 0.22989 0.23034 0.14081 1.17424 0.81427 0.72709 0.68465 0.88464 0.91501 0.91669 0.15773 0.22307 0.22383 1.17424 0.81421 0.72837 0.69046 0.91556 0.88198 0.92512 0.21046 0.16168 0.24759 1.17444 0.81404 0.76038 0.43602 0.77919 0.90479 0.91369 0.20662 0.01664 0.10789 1.17441 0.81425 0.75455 0.58619 0.77378 0.90723 0.94834 0.25771 0.14159 0.23560 0.51736 0.28316 0.51746 0.28959 0.52120 0.25185 0.51309 0.22218 0.51668 0.28425 0.51651 0.29752 0.51509 0.27863 0.51675 0.27283 0.51549 0.26467 0.51544 0.28290 0.51410 0.27503 0.51082 0.23726 0.52009 0.25505 0.49796 0.16994 0.51854 0.27061 0.51396 0.23069</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5448 -1.6312 -0.6309</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8319</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.0592 -55.7613 -55.5969</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5190 -2.1360 -2.8851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.5867 1.7112 1.8756 -0.5190 -2.1360 -2.8851</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">8.6253 7.3034 0.1985 8.0336 4.0067 -2.7923 5.6204 -4.9481 3.0942 -0.9440</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1211.9267 -483.0530 -293.2486 -7.9887 -0.8145 18.6704 -9.3261 -2.2607 -15.8412 -265.8199 -251.8983 -122.9991 -8.7779 -1.8153 5.4979</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="1.092887"
                                 y3="0.027256"
                                 z3="1.458792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.576957"
                                 y3="-0.89292"
                                 z3="-0.186435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.624623"
                                 y3="0.252281"
                                 z3="-0.217871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.913294"
                                 y3="-0.508973"
                                 z3="0.087217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.879429"
                                 y3="0.878912"
                                 z3="1.174028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.949676"
                                 y3="-0.275624"
                                 z3="-0.821672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.80928"
                                 y3="-1.76867"
                                 z3="-0.06926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.387842"
                                 y3="0.569839"
                                 z3="-0.872313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.921166"
                                 y3="1.761873"
                                 z3="-0.515046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.601872"
                                 y3="-1.413972"
                                 z3="-1.166174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.885884"
                                 y3="-1.648806"
                                 z3="0.56994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.234948"
                                 y3="1.049357"
                                 z3="-0.883334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.9544"
                                 y3="1.310506"
                                 z3="1.589174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.645205"
                                 y3="1.67468"
                                 z3="1.106982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.255894"
                                 y3="0.113267"
                                 z3="1.882599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.365114"
                                 y3="-1.095078"
                                 z3="-0.202585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.803911"
                                 y3="-0.666212"
                                 z3="-1.846948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.709456"
                                 y3="0.526635"
                                 z3="-0.867485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.442278"
                                 y3="-2.592671"
                                 z3="0.573757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.818114"
                                 y3="-2.132811"
                                 z3="-1.112916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.843668"
                                 y3="-1.522497"
                                 z3="0.224227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.283184"
                                 y3="0.304421"
                                 z3="-1.935336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.728308"
                                 y3="-0.636623"
                                 z3="2.097198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.258119"
                                 y3="2.484013"
                                 z3="-1.267596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.027726"
                                 y3="2.028117"
                                 z3="0.540758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O/c1-5-8(4,9)6-7(2)3/h5,7,9H,1,6H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,2,3,4,1/E:(2,3)/CRV:1.3,5.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s4;s8;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.518307 0.000000 3.201046 1.552442 0.000000 1.483581 1.563057 2.667135 0.000000 3.105008 2.585861 1.547570 3.302527 0.000000 4.651298 2.532662 1.548879 3.975308 2.541889 0.000000 2.464449 2.544561 3.987232 1.553741 4.707656 5.044102 0.000000 2.411524 2.543723 3.099045 1.519780 3.867570 4.419438 2.508213 0.000000 2.755173 3.660127 3.865204 2.556417 4.251719 5.288716 3.560334 1.353891 0.000000 3.440900 1.109958 2.172947 2.164657 3.516534 2.631863 2.672580 2.825035 4.108002 0.000000 2.741310 1.113060 2.186439 2.183869 2.782339 2.842789 2.772517 3.488884 4.548567 1.774796 0.000000 3.456742 2.165886 1.109062 2.825829 2.162671 2.167873 4.227448 2.666287 3.256436 2.559057 3.084467 0.000000 2.419735 2.854879 2.198738 3.009097 1.101952 3.508435 4.457539 3.477586 3.591707 3.890887 3.130665 2.502040 0.000000 4.100135 3.541630 2.195459 4.297811 1.106415 2.759727 5.751751 4.626418 4.846682 4.345368 3.798576 2.518177 1.795537 0.000000 3.376588 2.848182 2.197681 3.695177 1.109059 2.818803 4.886418 4.590731 5.090623 3.789890 2.589383 3.093378 1.792587 1.786380 0.000000 4.888106 2.795523 2.201118 4.328080 2.828243 1.107863 5.219756 5.080460 6.017022 2.943757 2.655182 3.098327 3.848217 3.147188 2.653009 0.000000 5.156923 2.787118 2.210937 4.193249 3.516869 1.106796 5.065286 4.477558 5.476853 2.423133 3.238158 2.516620 4.374362 3.772356 3.849342 1.789638 0.000000 5.359426 3.505926 2.200863 4.832573 2.764213 1.105887 6.030094 5.097483 5.775287 3.675902 3.843344 2.529166 3.773587 2.519754 3.137942 1.786231 1.789482 0.000000 2.787360 2.746698 4.257500 2.204164 4.842101 5.158021 1.107763 3.477866 4.514076 2.931764 2.512216 4.749213 4.691473 5.933137 4.765673 5.094752 5.253682 6.192545 0.000000 3.435917 2.851677 4.282780 2.212660 5.288895 5.125016 1.105393 2.747243 3.941653 2.525054 3.221470 4.415891 5.181173 6.272651 5.533129 5.363902 4.904369 6.138968 1.788181 0.000000 2.644072 3.502240 4.828137 2.184569 5.382985 6.017593 1.103039 2.774833 3.490647 3.717087 3.747670 4.947346 4.930954 6.413183 5.606376 6.238095 6.076030 6.952281 1.797592 1.792260 0.000000 3.410739 2.820001 3.377535 2.211142 4.472170 4.415179 2.838437 1.100644 2.132701 2.664192 3.846604 2.828891 4.294317 5.154178 5.209438 5.154386 4.201700 5.110395 3.835884 2.627285 3.230550 0.000000 0.990564 2.642798 3.418476 2.022509 3.154264 4.709320 2.672746 3.272390 3.741593 3.608774 2.441854 3.947212 2.623149 4.207522 3.084453 4.717551 5.294690 5.462259 2.580067 3.705548 2.961004 4.177893 0.000000 3.850534 4.539850 4.599808 3.549935 5.065292 5.910633 4.441034 2.139554 1.096063 4.835713 5.508311 3.795710 4.456292 5.507834 5.993370 6.750177 5.990302 6.293121 5.461584 4.640322 4.315150 2.479314 4.837410 0.000000 2.391684 3.980658 4.131436 2.807932 4.121597 5.651369 3.851679 2.129037 1.094058 4.655790 4.691454 3.692025 3.241484 4.720361 4.880224 6.276116 6.025385 6.095314 4.657845 4.482398 3.656885 3.107493 3.348408 1.879114 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1348968 1.0314653 0.9502835</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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 3741 NPrTT= 18382 LenC2= 3652 LenP2D= 12945.</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= 122 RedAO= T EigKep= 2.69D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25.</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">-388.808584057553</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-388.896416304608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087832247055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.095591530578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.199175225970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.101843711655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006252181078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104288487652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002444775997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104423026802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134539150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104436134434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013107632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104438056492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001922058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104424108404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013948088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104424277949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000169545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104424275366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104424291336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104424291518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104424291568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104424291577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.104424291573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-389.104424292</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">3.874859796499e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.882891662130e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.175786856325e+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=29229982.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64716 IEndB=       64716 NGot=   402653184 MDV=   374437213</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437213 LenY=   374421888</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=   7503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.14353566e-01 -6.41756498e-01 -2.48228482e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012220011 0.027332630 0.017434848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004313118 0.006658082 -0.003363716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007310 -0.003894421 0.000131425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000972607 -0.012047005 -0.018594967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000978665 0.010013718 0.001653653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000764122 -0.000171964 -0.004744972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006472555 -0.006116567 -0.005407399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006482399 -0.004671226 0.002707105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002817715 0.009745898 0.004706212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000530100 -0.002376120 -0.005940708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272056 -0.007327376 0.005205389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003984814 0.005431422 -0.004729988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005557000 -0.000624815 0.003201865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008367717 0.002530996 -0.000946600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000343441 -0.004771934 0.005883981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002567463 -0.005407647 0.004898118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001019000 -0.004166722 -0.007017063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004834766 0.004518369 0.000466609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005442060 -0.006040205 0.002961490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000675086 -0.003457704 -0.005512785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004089237 0.004094791 0.000062879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001753603 -0.007079281 -0.006207013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005737258 -0.009000904 0.010148937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003588874 0.005774769 -0.004424150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510593 0.001053216 0.007426851</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.027332630</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006668221</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">-389.112503185994</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112513241813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010055820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112513203047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000038767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112513327075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112513330816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112513333688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112513333718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112513333720</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">-389.112513334</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">3.869844007302e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.869375725751e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.111582190323e+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=29228416.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64716 IEndB=       64716 NGot=   402653184 MDV=   374437213</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437213 LenY=   374421888</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=   7503 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="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                     <array dataType="xsd:string" dictRef="x:label" size="122">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="122">-18.753119 -9.960754 -9.897798 -9.894983 -9.894452 -9.886769 -9.882694 -9.876963 -9.867398 -0.922826 -0.734715 -0.702865 -0.659430 -0.611363 -0.602723 -0.550888 -0.501399 -0.491392 -0.429556 -0.409802 -0.393855 -0.385664 -0.378144 -0.366290 -0.349474 -0.340133 -0.330816 -0.329108 -0.317055 -0.293456 -0.284570 -0.278534 -0.272152 -0.265733 -0.222230 -0.209446 -0.017400 0.041328 0.093102 0.097972 0.108895 0.118129 0.123488 0.130027 0.137533 0.147979 0.153252 0.156036 0.167600 0.170285 0.177701 0.187266 0.192218 0.202834 0.203779 0.215421 0.226454 0.232349 0.240153 0.251351 0.257363 0.274505 0.282106 0.290259 0.310369 0.316346 0.334769 0.339593 0.351853 0.369868 0.376385 0.401345 0.408785 0.420067 0.428680 0.445328 0.454183 0.487132 0.503804 0.516574 0.531741 0.551653 0.593630 0.600341 0.683979 0.738765 0.765585 0.840964 0.844407 0.864459 0.909037 0.922415 0.953816 0.968058 0.993239 1.009730 1.040143 1.063950 1.081692 1.105663 1.114373 1.143495 1.147663 1.166329 1.187760 1.195667 1.220093 1.241250 1.269030 1.343061 1.373478 1.420349 1.757235 22.427668 22.519199 22.581202 22.632914 22.644374 22.669781 22.685495 22.705831 41.548693</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="122">29.117897 15.961510 15.955422 15.959890 15.957047 15.955817 15.956646 15.957110 15.957018 2.489826 1.479855 1.455616 1.486257 1.384148 1.343778 1.488367 1.308829 1.429165 1.213856 1.107221 1.142544 1.129077 1.104010 1.248905 1.031792 1.070964 1.166600 1.074943 1.147764 1.305416 1.387883 1.369940 1.291150 1.669174 1.373433 2.013332 1.338540 1.361468 1.361359 1.189448 1.360103 1.185149 1.111789 0.994040 1.062857 1.297561 1.247112 1.110524 1.004450 1.130191 1.129971 1.194183 1.154529 1.131325 1.217567 1.285669 1.226583 1.047496 1.472312 1.374499 1.454569 1.402901 1.335950 1.516573 1.407055 1.441186 1.414887 1.475410 1.520529 1.766438 1.423322 2.250867 1.983957 2.216358 1.805220 2.226084 1.821038 2.062268 2.118621 2.001761 1.526242 2.378033 1.898442 2.700531 2.259666 2.240802 2.462277 2.839618 2.880285 3.049767 3.168757 2.878662 3.006795 3.146909 2.913122 2.879026 2.658376 2.678041 2.584549 2.726979 2.774428 2.620174 2.666535 2.745802 2.724545 2.699747 2.605779 2.613166 2.604378 2.895030 2.881025 2.932198 5.058852 57.402157 57.410159 57.407084 57.394785 57.395041 57.385408 57.374081 57.402898 105.846976</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.869844007302D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT739.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T08:33:23.000+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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.448672 -0.473937 -0.020343 0.251048 -0.723140 -0.721232 -0.749665 -0.113698 -0.593649 0.199475 0.192948 0.226954 0.264731 0.199065 0.185966 0.206280 0.210429 0.219830 0.201656 0.210873 0.251918 0.224864 0.332102 0.210847 0.255350</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="31">-9.88677 -9.88269 -9.87696 -9.86740 -0.92283 -0.73472 -0.70286 -0.65943 -0.61136 -0.60272 -0.55089 -0.50140 -0.49139 -0.42956 -0.40980 -0.39386 -0.38566 -0.37814 -0.36629 -0.34947 -0.34013 -0.33082 -0.32911 -0.31706 -0.29346 -0.28457 -0.27853 -0.27215 -0.26573 -0.22223 -0.20945</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.01740 0.04133 0.09310 0.09797 0.10890 0.11813 0.12349 0.13003 0.13753 0.14798 0.15325 0.15604 0.16760 0.17028 0.17770 0.18727 0.19222 0.20283 0.20378 0.21542 0.22645 0.23235 0.24015 0.25135 0.25736 0.27451 0.28211 0.29026 0.31037 0.31635 0.33477 0.33959 0.35185 0.36987 0.37638 0.40134 0.40879 0.42007 0.42868 0.44533 0.45418 0.48713 0.50380 0.51657 0.53174 0.55165 0.59363 0.60034 0.68398 0.73876 0.76559 0.84096 0.84441 0.86446 0.90904 0.92241 0.95382 0.96806 0.99324 1.00973 1.04014 1.06395 1.08169 1.10566 1.11437 1.14349 1.14766 1.16633 1.18776 1.19567 1.22009 1.24125 1.26903 1.34306 1.37348 1.42035 1.75723 22.42767 22.51920 22.58120 22.63291 22.64437 22.66978 22.68549 22.70583 41.54869</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="122">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="122">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="122">-18.75312 -9.96075 -9.89780 -9.89498 -9.89445 -9.88677 -9.88269 -9.87696 -9.86740 -0.92283 -0.73472 -0.70286 -0.65943 -0.61136 -0.60272 -0.55089 -0.50140 -0.49139 -0.42956 -0.40980 -0.39386 -0.38566 -0.37814 -0.36629 -0.34947 -0.34013 -0.33082 -0.32911 -0.31706 -0.29346 -0.28457 -0.27853 -0.27215 -0.26573 -0.22223 -0.20945 -0.01740 0.04133 0.09310 0.09797 0.10890 0.11813 0.12349 0.13003 0.13753 0.14798 0.15325 0.15604 0.16760 0.17028 0.17770 0.18727 0.19222 0.20283 0.20378 0.21542 0.22645 0.23235 0.24015 0.25135 0.25736 0.27451 0.28211 0.29026 0.31037 0.31635 0.33477 0.33959 0.35185 0.36987 0.37638 0.40134 0.40879 0.42007 0.42868 0.44533 0.45418 0.48713 0.50380 0.51657 0.53174 0.55165 0.59363 0.60034 0.68398 0.73876 0.76559 0.84096 0.84441 0.86446 0.90904 0.92241 0.95382 0.96806 0.99324 1.00973 1.04014 1.06395 1.08169 1.10566 1.11437 1.14349 1.14766 1.16633 1.18776 1.19567 1.22009 1.24125 1.26903 1.34306 1.37348 1.42035 1.75723 22.42767 22.51920 22.58120 22.63291 22.64437 22.66978 22.68549 22.70583 41.54869</array>
                        <matrix cols="122"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="122">0.58058 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.12481 0.03534 -0.01917 -0.01358 0.00202 0.00328 -0.00695 -0.00940 -0.00381 0.01526 0.01811 0.00438 0.01035 -0.00612 0.02875 -0.00059 0.00281 -0.01364 0.00295 0.01226 0.00773 -0.01758 0.01010 0.01419 -0.02601 -0.00067 0.00027 0.00101 0.04811 0.02259 0.02088 -0.00278 -0.01105 0.00018 -0.00216 0.00062 0.00565 -0.00352 -0.00166 0.00830 -0.00660 -0.00170 0.01197 -0.00989 -0.00176 0.00713 -0.00731 -0.00793 -0.00095 -0.00039 0.00865 0.00250 -0.00886 0.00389 -0.00452 0.00769 0.00211 -0.00059 0.00895 0.00882 -0.01175 0.00323 -0.00871 0.00705 -0.00959 -0.00014 0.00601 0.00170 -0.00280 0.00768 0.01175 -0.00745 -0.00076 -0.00539 -0.00908 -0.00257 0.02111 0.01806 0.00726 0.01570 0.00054 0.01974 0.01047 0.01629 0.01119 -0.03437 0.01807 -0.00804 0.00160 0.00937 -0.00604 0.00068 0.00284 -0.01016 0.01709 -0.01110 0.01204 0.00883 0.00003 -0.00335 0.02373 -0.02188 0.00376 0.14023 -0.00378 0.00038 -0.00272 -0.00064 0.00057 -0.00074 0.00241 0.00071 -1.73068 0.45926 0.00003 0.00002 -0.00002 0.00002 0.00004 0.00003 0.00000 0.00000 -0.16563 0.04711 -0.02551 -0.01815 0.00271 0.00443 -0.00939 -0.01263 -0.00519 0.02052 0.02422 0.00594 0.01398 -0.00819 0.03856 -0.00080 0.00383 -0.01828 0.00394 0.01643 0.01046 -0.02370 0.01346 0.01907 -0.03493 -0.00087 0.00033 0.00129 0.06419 0.03003 0.02779 -0.00273 -0.01445 0.00020 -0.00324 0.00066 0.00758 -0.00436 -0.00231 0.01096 -0.00834 -0.00275 0.01596 -0.01334 -0.00201 0.00948 -0.00907 -0.01071 -0.00129 -0.00005 0.01048 0.00335 -0.01167 0.00737 -0.00562 0.01040 0.00309 -0.00081 0.01291 0.01343 -0.01540 0.00514 -0.01236 0.01007 -0.01331 0.00033 0.00931 0.00366 -0.00197 0.01133 0.01425 -0.00865 0.00003 -0.00879 -0.01108 -0.00257 0.03103 0.02583 0.01223 0.02196 0.00114 0.03238 0.01740 0.02512 0.01690 -0.05239 0.02822 -0.01287 0.00321 0.01412 -0.00966 0.00076 0.00500 -0.01594 0.02591 -0.01618 0.01995 0.01154 0.00058 -0.00574 0.03859 -0.03512 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                  <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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.476142 -0.443822 -0.016564 0.235685 -0.725859 -0.712806 -0.730183 -0.122801 -0.577413 0.191133 0.193988 0.222339 0.264403 0.204465 0.187240 0.203344 0.208287 0.215820 0.202818 0.211807 0.249105 0.221133 0.331578 0.207190 0.255256</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">-2.78208840e-01 -6.64954268e-01 -1.87354756e-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">-0.7071 -1.6901 -0.4762</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8930</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-61.5416 -56.2643 -55.1558</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.6636 -1.6792 -2.7399</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.8877 1.3896 2.4981 -0.6636 -1.6792 -2.7399</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.8406 6.2423 2.1043 7.3942 3.6975 -1.8453 5.4309 -4.9385 1.4652 -0.9885</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1240.5839 -484.4328 -307.6612 -1.2045 0.0756 22.4666 -12.1776 1.3655 -17.2808 -268.8505 -263.9519 -127.6227 -9.1641 -2.6364 6.3490</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">-389.1125133</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.041E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.534E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.8904167,1.0331251,1.8572916,-0.4933696,-1.2484798,-2.0370616</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C8H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2782088 -0.6649543 -0.1873548</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="1.09288743"
                        y3="0.02725624"
                        z3="1.45879182">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000103216 -0.000012811 0.000005161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000117160 -0.000015389 -0.000003596</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000017870 0.000041508 0.000120464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000130445 -0.000031006 -0.000026087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002671 0.000009078 -0.000070113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013500 0.000017520 0.000002950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000048388 -0.000035171 -0.000003420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000009884 0.000027196 0.000056720</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002251 -0.000091195 -0.000020209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009836 -0.000006907 -0.000014821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000736 0.000011412 -0.000002841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000003832 0.000010780 -0.000006223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003480 -0.000027772 -0.000005139</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000011014 0.000002089 -0.000018626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000027474 0.000005530 0.000011194</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013056 0.000009074 0.000019042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005662 0.000008395 0.000014437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024094 0.000007999 -0.000003161</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000013130 0.000032474 -0.000004282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000021155 0.000008523 -0.000007353</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004167 -0.000004869 0.000004127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007885 0.000015858 -0.000022031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000062971 0.000010881 -0.000005775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000010670 -0.000003583 -0.000007644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008591 0.000010385 -0.000012772</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.57695661"
                        y3="-0.89291967"
                        z3="-0.1864345"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.62462267"
                        y3="0.25228117"
                        z3="-0.21787076"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.91329448"
                        y3="-0.50897324"
                        z3="0.08721681"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.87942899"
                        y3="0.87891167"
                        z3="1.1740278"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.94967596"
                        y3="-0.27562443"
                        z3="-0.82167174"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.80927985"
                        y3="-1.76867007"
                        z3="-0.06925983"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.3878416"
                        y3="0.56983936"
                        z3="-0.87231337"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92116644"
                        y3="1.76187305"
                        z3="-0.51504607"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.60187167"
                        y3="-1.41397193"
                        z3="-1.16617446"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.8858839"
                        y3="-1.64880621"
                        z3="0.56993967"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.23494794"
                        y3="1.04935736"
                        z3="-0.88333448"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.95439999"
                        y3="1.31050599"
                        z3="1.58917411"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.64520482"
                        y3="1.67467954"
                        z3="1.10698237"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.25589399"
                        y3="0.11326664"
                        z3="1.88259905"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.36511358"
                        y3="-1.09507817"
                        z3="-0.20258496"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.80391089"
                        y3="-0.66621208"
                        z3="-1.84694825"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.70945602"
                        y3="0.52663549"
                        z3="-0.86748533"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.44227776"
                        y3="-2.59267061"
                        z3="0.57375734"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.81811419"
                        y3="-2.13281091"
                        z3="-1.11291584"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.84366808"
                        y3="-1.52249666"
                        z3="0.22422668"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.28318356"
                        y3="0.30442111"
                        z3="-1.93533636"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.7283082"
                        y3="-0.63662337"
                        z3="2.09719846"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.25811936"
                        y3="2.48401279"
                        z3="-1.26759631"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.02772609"
                        y3="2.02811692"
                        z3="0.54075815"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C8H16O/c1-5-8(4,9)6-7(2)3/h5,7,9H,1,6H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,2,3,4,1/E:(2,3)/CRV:1.3,5.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s4;s8;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s1;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-KIMIK2062</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102981</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C8H16O)]</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="1.09289"
                        y3="0.02726"
                        z3="1.45879"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.57696"
                        y3="-0.89292"
                        z3="-0.18644"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.62462"
                        y3="0.25228"
                        z3="-0.21787"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.91329"
                        y3="-0.50897"
                        z3="0.08722"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.87943"
                        y3="0.87891"
                        z3="1.17403"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.94968"
                        y3="-0.27562"
                        z3="-0.82167"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.80928"
                        y3="-1.76867"
                        z3="-0.06926"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.38784"
                        y3="0.56984"
                        z3="-0.87231"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.92117"
                        y3="1.76187"
                        z3="-0.51505"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-0.60187"
                        y3="-1.41397"
                        z3="-1.16617"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-0.88588"
                        y3="-1.64881"
                        z3="0.56994"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-1.23495"
                        y3="1.04936"
                        z3="-0.88333"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.9544"
                        y3="1.31051"
                        z3="1.58917"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.64521"
                        y3="1.67468"
                        z3="1.10698"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.25589"
                        y3="0.11327"
                        z3="1.8826"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.36511"
                        y3="-1.09508"
                        z3="-0.20259"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.80391"
                        y3="-0.66621"
                        z3="-1.84695"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.70946"
                        y3="0.52664"
                        z3="-0.86749"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.44228"
                        y3="-2.59267"
                        z3="0.57376"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.81811"
                        y3="-2.13281"
                        z3="-1.11292"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.84367"
                        y3="-1.5225"
                        z3="0.22423"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.28318"
                        y3="0.30442"
                        z3="-1.93534"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.72831"
                        y3="-0.63662"
                        z3="2.0972"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.25812"
                        y3="2.48401"
                        z3="-1.2676"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.02773"
                        y3="2.02812"
                        z3="0.54076"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
               </bondArray>
               <formula concise="C 8 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">112.08500000000001</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/C8H16O/c1-5-8(4,9)6-7(2)3/h5,7,9H,1,6H2,2-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,2,3,4,1/E:(2,3)/CRV:1.3,5.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s4;s8;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s1;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-23672.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=000102981-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000102981</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000307 0.000079 0.035139 0.009613</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">-5.448012e-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">482.1205991705</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">122</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="1.092887"
                                 y3="0.027256"
                                 z3="1.458792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.576957"
                                 y3="-0.89292"
                                 z3="-0.186435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.624623"
                                 y3="0.252281"
                                 z3="-0.217871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.913294"
                                 y3="-0.508973"
                                 z3="0.087217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.879429"
                                 y3="0.878912"
                                 z3="1.174028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.949676"
                                 y3="-0.275624"
                                 z3="-0.821672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.80928"
                                 y3="-1.76867"
                                 z3="-0.06926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.387842"
                                 y3="0.569839"
                                 z3="-0.872313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.921166"
                                 y3="1.761873"
                                 z3="-0.515046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.601872"
                                 y3="-1.413972"
                                 z3="-1.166174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.885884"
                                 y3="-1.648806"
                                 z3="0.56994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.234948"
                                 y3="1.049357"
                                 z3="-0.883334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.9544"
                                 y3="1.310506"
                                 z3="1.589174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.645205"
                                 y3="1.67468"
                                 z3="1.106982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.255894"
                                 y3="0.113267"
                                 z3="1.882599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.365114"
                                 y3="-1.095078"
                                 z3="-0.202585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.803911"
                                 y3="-0.666212"
                                 z3="-1.846948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.709456"
                                 y3="0.526635"
                                 z3="-0.867485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.442278"
                                 y3="-2.592671"
                                 z3="0.573757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.818114"
                                 y3="-2.132811"
                                 z3="-1.112916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.843668"
                                 y3="-1.522497"
                                 z3="0.224227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.283184"
                                 y3="0.304421"
                                 z3="-1.935336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.728308"
                                 y3="-0.636623"
                                 z3="2.097198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.258119"
                                 y3="2.484013"
                                 z3="-1.267596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.027726"
                                 y3="2.028117"
                                 z3="0.540758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O/c1-5-8(4,9)6-7(2)3/h5,7,9H,1,6H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,2,3,4,1/E:(2,3)/CRV:1.3,5.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s4;s8;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 2.518308 0.000000 3.201046 1.552442 0.000000 1.483581 1.563058 2.667135 0.000000 3.105007 2.585862 1.547571 3.302527 0.000000 4.651297 2.532662 1.548879 3.975307 2.541889 0.000000 2.464450 2.544562 3.987232 1.553741 4.707656 5.044103 0.000000 2.411523 2.543723 3.099045 1.519779 3.867570 4.419438 2.508212 0.000000 2.755173 3.660127 3.865204 2.556417 4.251719 5.288716 3.560334 1.353890 0.000000 3.440900 1.109957 2.172947 2.164657 3.516534 2.631863 2.672580 2.825035 4.108002 0.000000 2.741309 1.113060 2.186438 2.183869 2.782339 2.842789 2.772517 3.488884 4.548566 1.774796 0.000000 3.456741 2.165886 1.109062 2.825828 2.162671 2.167872 4.227448 2.666287 3.256435 2.559057 3.084467 0.000000 2.419734 2.854879 2.198738 3.009096 1.101952 3.508435 4.457539 3.477586 3.591706 3.890887 3.130664 2.502040 0.000000 4.100135 3.541631 2.195459 4.297811 1.106415 2.759727 5.751751 4.626419 4.846681 4.345368 3.798577 2.518176 1.795537 0.000000 3.376588 2.848182 2.197681 3.695177 1.109059 2.818803 4.886418 4.590731 5.090622 3.789890 2.589383 3.093377 1.792586 1.786381 0.000000 4.888106 2.795523 2.201118 4.328080 2.828243 1.107864 5.219756 5.080460 6.017022 2.943757 2.655182 3.098327 3.848217 3.147188 2.653009 0.000000 5.156922 2.787118 2.210937 4.193248 3.516870 1.106796 5.065286 4.477558 5.476852 2.423133 3.238158 2.516620 4.374362 3.772355 3.849342 1.789638 0.000000 5.359426 3.505926 2.200863 4.832573 2.764213 1.105886 6.030094 5.097483 5.775286 3.675901 3.843344 2.529166 3.773587 2.519753 3.137942 1.786230 1.789481 0.000000 2.787360 2.746699 4.257500 2.204165 4.842102 5.158022 1.107763 3.477866 4.514076 2.931764 2.512217 4.749213 4.691474 5.933138 4.765674 5.094753 5.253682 6.192545 0.000000 3.435917 2.851677 4.282780 2.212661 5.288895 5.125016 1.105393 2.747242 3.941653 2.525054 3.221470 4.415890 5.181173 6.272651 5.533129 5.363902 4.904369 6.138967 1.788181 0.000000 2.644072 3.502240 4.828138 2.184570 5.382985 6.017594 1.103039 2.774833 3.490648 3.717087 3.747670 4.947346 4.930954 6.413184 5.606376 6.238095 6.076030 6.952281 1.797592 1.792260 0.000000 3.410739 2.820001 3.377536 2.211142 4.472170 4.415179 2.838437 1.100644 2.132700 2.664192 3.846604 2.828891 4.294317 5.154178 5.209438 5.154386 4.201700 5.110395 3.835883 2.627285 3.230550 0.000000 0.990563 2.642799 3.418476 2.022508 3.154264 4.709319 2.672746 3.272389 3.741592 3.608774 2.441853 3.947211 2.623148 4.207522 3.084453 4.717551 5.294689 5.462258 2.580068 3.705548 2.961003 4.177892 0.000000 3.850534 4.539850 4.599808 3.549935 5.065292 5.910632 4.441033 2.139554 1.096063 4.835713 5.508311 3.795710 4.456291 5.507833 5.993370 6.750177 5.990302 6.293121 5.461584 4.640323 4.315151 2.479314 4.837409 0.000000 2.391685 3.980658 4.131436 2.807932 4.121597 5.651369 3.851679 2.129036 1.094058 4.655790 4.691454 3.692025 3.241484 4.720361 4.880224 6.276116 6.025385 6.095314 4.657845 4.482399 3.656886 3.107493 3.348407 1.879113 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C8H16O</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="1.151249"
                                 y3="0.209103"
                                 z3="1.400303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.504432"
                                 y3="-0.89849"
                                 z3="-0.140421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.589572"
                                 y3="0.205953"
                                 z3="-0.253356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.975122"
                                 y3="-0.445504"
                                 z3="0.080651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.850353"
                                 y3="0.938401"
                                 z3="1.084736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.902727"
                                 y3="-0.412757"
                                 z3="-0.793583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.910485"
                                 y3="-1.684563"
                                 z3="0.017878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.403779"
                                 y3="0.563848"
                                 z3="-0.97158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.901199"
                                 y3="1.798051"
                                 z3="-0.721912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.522381"
                                 y3="-1.500239"
                                 z3="-1.072934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.780341"
                                 y3="-1.597918"
                                 z3="0.680297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-1.233372"
                                 y3="0.956598"
                                 z3="-0.98798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.935776"
                                 y3="1.4326"
                                 z3="1.45027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.642618"
                                 y3="1.700856"
                                 z3="0.961717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.193937"
                                 y3="0.223092"
                                 z3="1.859522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.284421"
                                 y3="-1.190395"
                                 z3="-0.102966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.754877"
                                 y3="-0.882917"
                                 z3="-1.784586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.688992"
                                 y3="0.358132"
                                 z3="-0.896064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.577599"
                                 y3="-2.463177"
                                 z3="0.73208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.920422"
                                 y3="-2.134302"
                                 z3="-0.991841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.9392"
                                 y3="-1.381722"
                                 z3="0.276193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.296833"
                                 y3="0.207183"
                                 z3="-2.007326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.815454"
                                 y3="-0.410341"
                                 z3="2.09654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.20627"
                                 y3="2.465086"
                                 z3="-1.536376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.009943"
                                 y3="2.154996"
                                 z3="0.306547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                        </bondArray>
                        <formula concise="C 8 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">112.08500000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C8H16O/c1-5-8(4,9)6-7(2)3/h5,7,9H,1,6H2,2-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,6,7,8,2,3,4,1/E:(2,3)/CRV:1.3,5.3/rA:25OCCCCCCC3C3HHHHHHHHHHHHHHHH/rB:;s2;s1s2;s3;s3;s4;s4;s8;s2;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s1;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1348968 1.0314653 0.9502835</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= 3741 NPrTT= 18382 LenC2= 3652 LenP2D= 12945.</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= 122 RedAO= T EigKep= 2.69D-03 NBF= 122</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122</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= 121 121 121 121 121 MxSgAt= 25 MxSgA2= 25.</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">-388.832334943830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-388.911766174694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079431230864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.100800786207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189034611513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.109147636934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008346850727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112218783769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003071146834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112526676438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307892669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112541995455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015319017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112543847292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001851837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112474442039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000069405253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112474658485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000216446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112474656578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112474674595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112474674780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000185</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112474674838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112474674846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-389.112474674838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-389.112474675</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">3.869845515826e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.869375899399e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.111582739709e+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=29228624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       64924 IEndB=       64924 NGot=   402653184 MDV=   374437005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   374437005 LenY=   374421680</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=   7503 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 402652808 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=29232845.</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= 7503 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 3.97D-15 1.28D-09 XBig12= 1.11D+02 5.17D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 3.97D-15 1.28D-09 XBig12= 8.98D+00 5.97D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 3.97D-15 1.28D-09 XBig12= 1.90D-02 1.38D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 3.97D-15 1.28D-09 XBig12= 2.60D-06 1.95D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 3.97D-15 1.28D-09 XBig12= 2.41D-10 1.92D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.97D-15 1.28D-09 XBig12= 6.65D-15 6.79D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 333 with 78 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 89.68 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">91.302 6.138 95.817 -1.106 0.236 81.934</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">125.721 19.136 165.337 -0.029 4.506 136.149</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">PT687.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T08:36:52.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-18.75312 -9.96075 -9.89780 -9.89498 -9.89444 -9.88677 -9.88270 -9.87696 -9.86740 -0.92283 -0.73471 -0.70286 -0.65943 -0.61136 -0.60272 -0.55089 -0.50140 -0.49139 -0.42956 -0.40980 -0.39385 -0.38566 -0.37814 -0.36629 -0.34948 -0.34013 -0.33082 -0.32911 -0.31706 -0.29346 -0.28457 -0.27853 -0.27215 -0.26573 -0.22223 -0.20945</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="86">-0.01741 0.04133 0.09310 0.09797 0.10890 0.11813 0.12349 0.13003 0.13754 0.14799 0.15326 0.15604 0.16760 0.17029 0.17770 0.18727 0.19221 0.20284 0.20378 0.21542 0.22645 0.23235 0.24015 0.25135 0.25736 0.27451 0.28210 0.29025 0.31037 0.31635 0.33477 0.33960 0.35184 0.36987 0.37639 0.40135 0.40879 0.42006 0.42868 0.44532 0.45420 0.48714 0.50383 0.51657 0.53174 0.55166 0.59363 0.60035 0.68399 0.73877 0.76560 0.84097 0.84441 0.86446 0.90904 0.92241 0.95382 0.96806 0.99324 1.00974 1.04014 1.06395 1.08170 1.10566 1.11439 1.14350 1.14766 1.16634 1.18776 1.19567 1.22009 1.24125 1.26904 1.34306 1.37348 1.42035 1.75723 22.42767 22.51920 22.58120 22.63292 22.64437 22.66978 22.68550 22.70583 41.54869</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">O C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.476187 -0.443505 -0.016781 0.235765 -0.725847 -0.712690 -0.730215 -0.122864 -0.577442 0.191058 0.193905 0.222375 0.264412 0.204479 0.187230 0.203318 0.208279 0.215799 0.202816 0.211807 0.249105 0.221156 0.331563 0.207183 0.255281</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 C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.144624 -0.058541 0.205594 0.235765 -0.069726 -0.085295 -0.066487 0.098292 -0.114978</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">-2.57998887e-01 -6.86887688e-01 -1.27533171e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.13016801e+01 6.13768949e+00 9.58165730e+01 -1.10637809e+00 2.36020929e-01 8.19335256e+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">-23.4623 -9.8566 -0.0011 -0.0010 -0.0004 15.7436 39.3320 89.1012 115.5718</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">37.7216 88.9456 115.4144 174.6240 207.1867 225.0188 234.9831 253.0374 276.0979 296.9642 303.9533 322.8557 383.5798 401.4149 419.3598 494.4053 558.2480 686.9384 726.8032 810.5036 849.8620 903.7010 908.0717 919.2583 954.8483 957.0400 976.7375 999.1398 1001.6560 1052.9264 1077.4338 1133.5533 1147.4941 1172.0812 1180.8847 1224.4026 1282.0257 1292.5595 1323.0511 1335.4021 1347.7177 1374.2943 1377.2445 1391.9032 1415.2102 1445.6640 1463.9471 1466.3845 1468.6568 1471.7715 1478.5493 1493.3944 1659.1006 2938.3430 2961.5859 2964.9368 2971.5715 2982.5747 3005.6385 3049.7340 3059.3819 3064.1216 3067.2013 3083.6796 3098.0100 3098.2915 3108.4995 3217.1771 3565.6054</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">2.7457 3.1374 2.1152 2.6997 1.0812 1.1312 1.0935 1.4698 2.8220 1.4793 3.0409 2.1064 2.3285 2.5262 1.7823 2.5037 2.7714 2.0356 3.2934 2.5622 1.9551 1.9189 1.6130 1.1792 1.3793 1.4494 1.7264 1.3724 1.1496 2.4262 1.4330 1.7439 2.3738 2.5369 1.8434 1.4472 1.2749 1.3061 1.6416 1.4884 1.4079 1.2116 1.2096 1.2161 1.2255 1.0885 1.0489 1.0522 1.0675 1.0619 1.0542 1.0524 5.2225 1.0621 1.0377 1.0388 1.0372 1.0804 1.0976 1.0976 1.0986 1.0976 1.0991 1.0767 1.0986 1.0983 1.0759 1.1145 1.0658</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0023 0.0146 0.0166 0.0485 0.0273 0.0337 0.0356 0.0554 0.1267 0.0769 0.1655 0.1294 0.2019 0.2398 0.1847 0.3606 0.5089 0.5659 1.0250 0.9917 0.8320 0.9233 0.7836 0.5871 0.7409 0.7821 0.9704 0.8072 0.6796 1.5848 0.9801 1.3202 1.8416 2.0534 1.5145 1.2782 1.2346 1.2857 1.6930 1.5639 1.5067 1.3483 1.3518 1.3882 1.4461 1.3404 1.3245 1.3330 1.3566 1.3552 1.3578 1.3828 8.4697 5.4027 5.3627 5.3804 5.3963 5.6627 5.8422 6.0146 6.0585 6.0715 6.0921 6.0324 6.2121 6.2118 6.1254 6.7966 7.9838</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.7090 0.7784 2.6662 6.2715 16.3232 21.3710 3.5733 38.6181 2.9763 63.4122 8.4113 28.9136 0.5407 2.5612 0.2775 0.5801 6.4329 19.1127 3.4556 2.3935 11.1551 3.0556 26.4771 5.2130 63.1102 1.7761 6.4030 29.8119 40.0043 8.9118 1.9784 31.8248 4.0053 53.7614 12.6201 11.1967 2.4178 2.2482 5.1562 7.3907 4.5860 16.8657 18.5482 14.5139 25.9789 0.7343 2.1263 13.5975 5.6732 11.2339 7.6524 14.8184 7.6521 27.8672 31.5036 43.4611 32.3629 16.0505 29.3945 17.4441 64.7449 50.3233 57.9243 12.1988 5.9980 34.6518 15.7934 12.0650 4.5314</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5175">0.00 0.09 -0.04 0.00 0.02 0.01 0.00 0.03 0.08 0.01 0.01 0.00 -0.11 -0.18 0.17 0.05 0.11 -0.13 -0.01 0.00 0.08 0.02 -0.05 -0.05 0.04 -0.04 -0.13 -0.01 0.07 -0.02 0.01 -0.02 -0.02 0.06 0.15 0.23 -0.15 -0.23 0.32 -0.11 -0.17 0.23 -0.17 -0.31 0.03 0.01 -0.01 -0.29 0.13 0.28 -0.19 0.05 0.12 -0.06 -0.01 0.06 0.14 -0.03 -0.07 0.11 0.00 0.01 0.04 0.01 -0.11 -0.03 0.08 0.09 0.00 0.04 -0.09 -0.16 0.04 0.02 -0.15 -0.06 0.05 -0.02 -0.02 0.03 -0.05 -0.08 -0.03 0.00 -0.04 0.06 -0.03 -0.06 -0.04 0.01 -0.07 -0.11 0.07 -0.02 0.07 -0.02 0.00 0.06 -0.01 0.35 -0.08 0.03 0.00 0.06 -0.07 0.01 -0.02 -0.08 -0.16 -0.01 -0.02 -0.08 0.02 -0.03 -0.12 -0.09 0.04 0.02 -0.06 0.03 0.02 -0.13 0.10 -0.10 -0.11 0.07 -0.13 -0.16 0.11 -0.03 0.05 -0.04 0.02 0.09 -0.03 -0.03 0.09 0.01 -0.22 0.17 -0.02 0.02 0.01 -0.02 0.40 -0.09 0.04 0.56 -0.19 0.04 0.10 -0.02 0.03 -0.02 -0.03 0.16 0.00 -0.02 0.01 -0.01 0.00 0.03 -0.09 0.04 -0.04 0.04 0.00 -0.10 0.02 0.03 -0.10 -0.13 0.03 0.01 0.04 -0.03 0.00 -0.06 -0.17 0.26 0.00 0.10 0.28 0.09 -0.06 0.02 -0.06 -0.10 0.09 0.06 0.18 -0.17 -0.32 0.11 -0.08 -0.04 0.01 -0.13 0.13 -0.02 -0.08 0.07 0.01 -0.19 0.09 -0.03 -0.13 -0.04 0.09 -0.13 0.03 0.04 -0.15 -0.36 0.10 0.01 0.33 -0.11 0.06 -0.06 -0.01 -0.01 0.25 -0.11 0.00 0.14 0.00 -0.01 0.01 0.12 0.03 -0.05 0.05 0.01 0.04 0.03 -0.01 -0.15 0.04 -0.01 0.02 -0.14 0.01 -0.14 -0.11 -0.05 0.15 0.00 0.01 0.00 0.06 0.02 -0.01 0.09 0.04 0.02 0.13 0.04 -0.12 0.07 0.00 -0.18 0.04 0.06 -0.14 0.04 -0.05 -0.20 0.03 -0.03 0.23 -0.30 -0.06 0.06 0.01 -0.05 -0.14 -0.29 0.16 -0.23 -0.06 -0.04 -0.25 -0.10 -0.05 -0.08 -0.28 -0.09 0.34 -0.07 0.01 -0.03 0.09 -0.01 0.07 0.04 0.03 -0.18 0.12 0.02 0.03 0.00 0.00 0.00 0.01 0.03 0.00 0.00 0.01 0.01 0.01 0.00 -0.03 -0.02 0.02 0.01 0.01 -0.02 -0.02 -0.01 -0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 0.04 0.01 0.00 0.02 -0.13 0.27 -0.12 -0.28 -0.26 0.10 0.28 -0.09 0.09 -0.24 0.30 0.17 0.12 -0.35 0.17 0.14 0.09 -0.44 -0.04 -0.04 -0.07 -0.01 0.04 -0.06 -0.02 -0.04 0.00 0.03 -0.01 0.00 -0.22 0.11 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.03 0.03 0.00 0.00 0.03 0.01 0.01 0.02 0.00 -0.01 0.01 0.00 0.03 0.01 0.04 -0.01 -0.02 0.01 0.01 -0.03 -0.03 -0.01 0.00 0.00 -0.01 -0.05 -0.02 -0.03 0.05 -0.01 0.03 0.06 0.02 0.01 0.02 -0.04 0.18 -0.08 -0.11 -0.09 0.03 0.16 0.02 0.07 0.17 -0.20 -0.16 0.02 0.23 -0.13 -0.05 -0.07 0.21 -0.18 -0.18 -0.33 0.32 0.28 -0.14 -0.07 -0.03 0.35 -0.07 -0.03 0.01 -0.37 0.11 -0.02 -0.02 -0.04 -0.07 0.04 0.01 -0.06 0.01 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.03 0.02 -0.01 0.03 -0.01 -0.04 -0.01 0.00 0.00 -0.05 0.01 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.02 -0.02 0.01 0.02 0.02 0.01 0.00 -0.04 0.27 -0.18 -0.19 -0.20 0.08 0.35 -0.03 0.10 0.15 -0.19 -0.17 0.02 0.21 -0.14 -0.05 -0.06 0.16 0.21 0.16 0.27 -0.32 -0.22 0.09 0.06 0.06 -0.38 -0.11 0.03 0.00 -0.11 0.06 0.00 -0.03 0.01 0.03 0.06 -0.06 0.03 0.05 0.04 0.01 0.00 0.02 -0.03 0.00 0.00 -0.05 0.00 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               <property>
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</module>
