<?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">000090928</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.7274"
                        y3="1.5042"
                        z3="0.4056"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.4229"
                        y3="-0.5901"
                        z3="0.1535"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.4764"
                        y3="-0.5145"
                        z3="0.0557"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.7990"
                        y3="0.2720"
                        z3="-0.2726"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.7479"
                        y3="0.2671"
                        z3="-0.3009"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.0508"
                        y3="-0.5169"
                        z3="0.1198"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.3574"
                        y3="0.2107"
                        z3="-0.2100"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.0027"
                        y3="-0.5375"
                        z3="0.0743"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.6063"
                        y3="-0.5435"
                        z3="0.2478"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.3065"
                        y3="0.1953"
                        z3="-0.2354"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.8704"
                        y3="0.2531"
                        z3="-0.0377"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.4689"
                        y3="-1.4709"
                        z3="-0.4806"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.4758"
                        y3="-0.7408"
                        z3="1.1298"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.8023"
                        y3="1.2312"
                        z3="0.2580"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.8258"
                        y3="0.4946"
                        z3="-1.3460"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.7589"
                        y3="0.4960"
                        z3="-1.3723"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.0451"
                        y3="-1.4875"
                        z3="-0.3916"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.0197"
                        y3="-0.7264"
                        z3="1.1963"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.4112"
                        y3="0.3813"
                        z3="-1.2925"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.3413"
                        y3="1.1998"
                        z3="0.2650"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.9979"
                        y3="-1.5043"
                        z3="-0.4441"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.9922"
                        y3="-0.7682"
                        z3="1.1477"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.6622"
                        y3="-1.5118"
                        z3="-0.2623"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.5448"
                        y3="-0.7455"
                        z3="1.3234"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.3622"
                        y3="1.1430"
                        z3="0.3086"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.3901"
                        y3="0.4117"
                        z3="-1.3054"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7406"
                        y3="1.3051"
                        z3="1.3574"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.7520"
                        y3="-0.3041"
                        z3="0.2941"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.8573"
                        y3="1.2128"
                        z3="0.4887"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.9762"
                        y3="0.4499"
                        z3="-1.1094"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.3775"
                        y3="-1.4278"
                        z3="-0.3383"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <formula concise="C 9 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,4,3,8,10,5,2,1/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s2s8;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/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-3219.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=000090928.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">000090928</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 27 10 31 4 5 12 13 6 14 15 8 16 7 17 18 9 19 20 10 21 22 11 23 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.4248 0.9725 1.4193 0.9725 1.534 1.5345 1.0965 1.0977 1.5308 1.0962 1.0966 1.5371 1.0956 1.5315 1.0971 1.0971 1.5291 1.0972 1.0974 1.5274 1.097 1.098 1.5212 1.0959 1.0961 1.0942 1.0949 1.0944 1.0947 1.0947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 10 4 4 4 5 5 12 3 3 3 6 6 14 1 1 1 3 3 8 4 4 4 7 7 17 6 6 6 9 9 19 5 5 5 10 10 21 7 7 7 11 11 23 2 2 2 8 8 25 9 9 9 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">27 31 5 12 13 12 13 13 6 14 15 14 15 15 3 8 16 8 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">107.9001 107.5411 112.2125 109.6846 108.3412 109.6494 109.442 107.3833 111.1501 110.3383 109.5059 108.93 109.606 107.2244 108.3667 110.1946 107.6766 110.6755 109.9972 109.8684 113.43 109.4019 109.0712 108.9275 109.0386 106.7555 113.4547 109.1582 108.814 109.3919 109.0844 106.7164 113.3419 110.0229 109.9265 109.3141 107.891 106.0671 111.3606 109.7622 109.8071 109.4484 109.1046 107.2647 110.5114 107.6393 108.4875 110.9901 110.9882 108.1084 110.2355 111.033 110.9884 108.0714 108.0872 108.319</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">27 27 27 31 31 31 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 3 3 3 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">3 8 16 8 25 26 6 14 15 6 14 15 6 14 15 1 8 16 1 8 16 1 8 16 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 9 19 20 9 19 20 9 19 20 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 28 29 30 28 29 30 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-62.4781 58.7545 178.5752 -59.2799 179.3692 62.6118 178.792 57.8363 -59.9604 -59.0777 179.9666 62.1699 57.8514 -63.1043 179.099 -57.6498 -178.5853 59.8207 -179.8002 59.2644 -62.3296 62.6544 -58.281 -179.8751 178.916 57.0839 -59.3494 -59.3041 178.8638 62.4305 57.7271 -64.105 179.4617 59.2541 -178.017 -61.5657 179.0991 -58.1719 58.2794 -59.231 63.498 179.9493 176.9762 -60.7552 55.352 -60.9274 61.3411 177.4483 55.2234 177.492 -66.4008 -177.0395 61.6011 -56.0825 60.8218 -60.5377 -178.2212 -55.5664 -176.9259 65.3906 -179.0524 -59.7077 60.5406 57.8274 177.1721 -62.5796 -57.0899 62.2548 -177.4969 -179.8358 60.4313 -60.112 -58.2936 -178.0265 61.4302 58.7968 -60.936 178.5206</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">174</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 5671 NPrTT= 27786 LenC2= 5025 LenP2D= 16605.</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= 150 RedAO= T EigKep= 1.38D-03 NBF= 150</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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 8 out of a maximum of 174</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="87">0.00133 0.00292 0.00302 0.00337 0.00354 0.00387 0.00400 0.00485 0.00933 0.01422 0.03451 0.03459 0.03466 0.03472 0.03542 0.03549 0.03798 0.04738 0.04803 0.04806 0.04813 0.04834 0.04882 0.04974 0.05534 0.05598 0.05699 0.05969 0.07700 0.08366 0.08410 0.08436 0.08450 0.08465 0.08504 0.12010 0.12213 0.12267 0.12271 0.12300 0.12310 0.12518 0.13797 0.15616 0.16002 0.16008 0.16039 0.16797 0.17247 0.19749 0.21726 0.21879 0.21888 0.21923 0.21973 0.22311 0.23388 0.28106 0.28903 0.29216 0.29331 0.29476 0.29622 0.30284 0.30408 0.33570 0.33938 0.33955 0.33985 0.33997 0.34002 0.34008 0.34070 0.34081 0.34102 0.34117 0.34150 0.34248 0.34271 0.34274 0.34295 0.34504 0.34841 0.36663 0.43728 0.52777 0.52995</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.09953851D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00093464 0.00000061</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000048 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="164">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="164">2.80442 1.87574 2.78383 1.87223 2.91770 2.91720 2.09664 2.10150 2.91956 2.09278 2.09773 2.91987 2.09263 2.92042 2.09890 2.09870 2.92133 2.09806 2.09760 2.90995 2.09880 2.09695 2.91803 2.09630 2.09632 2.08007 2.10129 2.08938 2.09082 2.09095 1.88292 1.89983 1.97771 1.91138 1.91613 1.90052 1.89935 1.85463 1.97336 1.90184 1.90416 1.91796 1.90737 1.85539 1.93790 1.92896 1.78957 1.96989 1.91134 1.91774 1.97531 1.91238 1.90748 1.90581 1.90535 1.85354 1.97828 1.90807 1.90772 1.90571 1.90639 1.85352 1.96870 1.90146 1.91546 1.91411 1.89789 1.86328 1.97155 1.90539 1.90514 1.91194 1.91164 1.85450 1.96002 1.82973 1.93525 1.92428 1.92359 1.88768 1.94723 1.93654 1.93687 1.88142 1.88136 1.87763 -1.07749 1.12247 -3.11738 -1.07834 3.11541 1.08224 3.06164 0.92352 -1.09531 -1.09593 3.04913 1.03030 0.93408 -1.20405 3.06031 -1.07373 3.03242 0.89006 3.07778 0.90074 -1.24162 1.06319 -1.11385 3.02697 3.12091 0.98941 -1.03492 -1.03316 3.11852 1.09419 0.99649 -1.13501 3.12384 1.02610 -3.12730 -1.09296 -3.07519 -0.94539 1.08895 -0.93640 1.19339 -3.05545 3.13714 -1.01578 1.00625 -1.01088 1.11939 3.14141 1.00860 3.13886 -1.12229 3.13890 1.00716 -1.01311 1.00731 -1.12443 3.13849 -1.01266 3.13879 1.11852 -3.04547 -1.01201 1.07065 1.11507 -3.13466 -1.05199 -0.91648 1.11698 -3.08355 3.13815 1.03991 -1.04665 -1.01697 -3.11521 1.08142 1.01063 -1.08762 3.10901</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="164">-0.00008 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="164">-0.00021 0.00003 -0.00014 0.00002 0.00001 0.00007 0.00001 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00005 0.00002 0.00001 0.00003 0.00002 0.00001 0.00001 0.00005 0.00001 0.00002 0.00002 0.00007 -0.00006 0.00000 0.00001 0.00001 -0.00006 -0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00010 0.00012 -0.00006 -0.00007 -0.00007 -0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00008 0.00003 -0.00004 0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00012 0.00014 0.00004 -0.00005 -0.00005 0.00000 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00048 0.00055 0.00055 -0.00032 -0.00031 -0.00025 -0.00019 -0.00019 -0.00017 -0.00025 -0.00025 -0.00023 -0.00018 -0.00018 -0.00016 0.00018 0.00000 0.00013 0.00021 0.00002 0.00015 0.00019 0.00001 0.00013 -0.00045 -0.00044 -0.00045 -0.00044 -0.00043 -0.00044 -0.00044 -0.00043 -0.00044 -0.00032 -0.00043 -0.00040 -0.00015 -0.00026 -0.00023 -0.00030 -0.00041 -0.00038 -0.00060 -0.00062 -0.00062 -0.00063 -0.00066 -0.00065 -0.00059 -0.00061 -0.00060 -0.00013 -0.00012 -0.00012 -0.00011 -0.00009 -0.00009 -0.00011 -0.00009 -0.00009 -0.00015 -0.00026 -0.00033 -0.00002 -0.00013 -0.00020 -0.00009 -0.00019 -0.00027 0.00004 0.00002 0.00004 0.00003 0.00001 0.00003 0.00003 0.00001 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="164">-0.00006 0.00001 0.00007 0.00004 -0.00007 -0.00002 0.00002 0.00002 -0.00003 0.00004 0.00002 0.00004 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00001 -0.00003 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00009 -0.00003 0.00011 0.00001 -0.00005 0.00002 -0.00007 0.00006 -0.00001 0.00001 0.00001 0.00000 -0.00008 -0.00001 0.00001 -0.00008 0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00014 0.00001 0.00001 0.00007 0.00002 0.00005 0.00003 0.00000 -0.00002 0.00002 0.00001 -0.00005 0.00004 0.00012 -0.00009 0.00005 -0.00012 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00055 0.00062 0.00061 -0.00012 -0.00028 -0.00031 -0.00036 -0.00041 -0.00032 -0.00036 -0.00041 -0.00031 -0.00037 -0.00042 -0.00032 0.00003 -0.00001 -0.00008 -0.00006 -0.00011 -0.00018 0.00004 -0.00001 -0.00008 -0.00013 -0.00014 -0.00012 -0.00010 -0.00010 -0.00008 -0.00019 -0.00019 -0.00017 -0.00009 -0.00009 -0.00003 -0.00006 -0.00006 0.00000 -0.00002 -0.00002 0.00005 -0.00017 -0.00016 -0.00017 -0.00016 -0.00016 -0.00017 -0.00019 -0.00018 -0.00019 -0.00046 -0.00050 -0.00044 -0.00048 -0.00052 -0.00045 -0.00047 -0.00051 -0.00045 -0.00008 0.00013 0.00010 -0.00004 0.00016 0.00013 -0.00015 0.00006 0.00003 0.00010 0.00009 0.00011 0.00013 0.00012 0.00015 0.00010 0.00008 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="164">-0.00026 0.00004 -0.00007 0.00006 -0.00006 0.00005 0.00002 0.00003 -0.00001 0.00005 0.00004 0.00003 0.00007 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00004 0.00002 0.00004 0.00005 0.00000 0.00002 0.00002 0.00003 0.00004 -0.00002 0.00013 0.00002 -0.00010 0.00001 -0.00003 0.00008 0.00000 -0.00002 0.00000 0.00003 -0.00009 0.00009 0.00013 -0.00014 -0.00002 -0.00008 0.00001 -0.00005 -0.00001 0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00003 -0.00002 -0.00014 -0.00007 0.00004 0.00003 0.00007 0.00010 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00005 0.00008 0.00000 0.00005 0.00009 -0.00017 -0.00004 0.00000 -0.00001 -0.00004 0.00003 0.00003 -0.00002 0.00103 0.00117 0.00116 -0.00044 -0.00059 -0.00056 -0.00055 -0.00060 -0.00048 -0.00061 -0.00066 -0.00054 -0.00055 -0.00060 -0.00049 0.00021 -0.00001 0.00004 0.00014 -0.00009 -0.00003 0.00023 0.00000 0.00006 -0.00059 -0.00058 -0.00057 -0.00054 -0.00053 -0.00052 -0.00063 -0.00062 -0.00061 -0.00041 -0.00053 -0.00043 -0.00021 -0.00032 -0.00022 -0.00032 -0.00043 -0.00033 -0.00077 -0.00078 -0.00079 -0.00080 -0.00081 -0.00082 -0.00077 -0.00079 -0.00080 -0.00059 -0.00062 -0.00056 -0.00058 -0.00061 -0.00055 -0.00058 -0.00060 -0.00054 -0.00023 -0.00013 -0.00023 -0.00006 0.00004 -0.00006 -0.00024 -0.00013 -0.00024 0.00014 0.00011 0.00015 0.00016 0.00013 0.00018 0.00012 0.00009 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="164">2.80416 1.87578 2.78376 1.87229 2.91764 2.91726 2.09666 2.10153 2.91955 2.09283 2.09777 2.91990 2.09270 2.92041 2.09892 2.09871 2.92134 2.09809 2.09762 2.90993 2.09883 2.09693 2.91803 2.09634 2.09635 2.08011 2.10134 2.08938 2.09084 2.09098 1.88295 1.89987 1.97769 1.91151 1.91615 1.90041 1.89935 1.85460 1.97344 1.90184 1.90413 1.91796 1.90739 1.85530 1.93799 1.92909 1.78943 1.96987 1.91126 1.91775 1.97526 1.91237 1.90749 1.90584 1.90538 1.85354 1.97825 1.90808 1.90773 1.90571 1.90642 1.85350 1.96856 1.90138 1.91550 1.91414 1.89796 1.86338 1.97157 1.90539 1.90513 1.91195 1.91166 1.85445 1.96010 1.82973 1.93530 1.92437 1.92343 1.88764 1.94722 1.93654 1.93683 1.88145 1.88139 1.87761 -1.07646 1.12364 -3.11621 -1.07878 3.11482 1.08168 3.06109 0.92292 -1.09579 -1.09653 3.04848 1.02976 0.93352 -1.20465 3.05982 -1.07352 3.03240 0.89010 3.07792 0.90065 -1.24165 1.06341 -1.11385 3.02703 3.12032 0.98883 -1.03549 -1.03370 3.11799 1.09367 0.99586 -1.13563 3.12323 1.02568 -3.12782 -1.09338 -3.07540 -0.94572 1.08873 -0.93672 1.19296 -3.05578 3.13637 -1.01656 1.00546 -1.01168 1.11857 3.14059 1.00783 3.13808 -1.12309 3.13830 1.00654 -1.01367 1.00673 -1.12504 3.13794 -1.01323 3.13818 1.11798 -3.04570 -1.01214 1.07042 1.11501 -3.13462 -1.05206 -0.91672 1.11684 -3.08378 3.13829 1.04002 -1.04649 -1.01681 -3.11508 1.08159 1.01075 -1.08753 3.10915</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">0.000078 0.000010 0.004395 0.000935</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.433775e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">5 27 10 31 4 5 12 13 6 14 15 8 16 7 17 18 9 19 20 10 21 22 11 23 24 25 26 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="30">1.484 0.9926 1.4731 0.9907 1.544 1.5437 1.1095 1.1121 1.545 1.1075 1.1101 1.5451 1.1074 1.5454 1.1107 1.1106 1.5459 1.1102 1.11 1.5399 1.1106 1.1097 1.5442 1.1093 1.1093 1.1007 1.112 1.1057 1.1064 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="56">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">5 10 4 4 4 5 5 12 3 3 3 6 6 14 1 1 1 3 3 8 4 4 4 7 7 17 6 6 6 9 9 19 5 5 5 10 10 21 7 7 7 11 11 23 2 2 2 8 8 25 9 9 9 28 28 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">27 31 5 12 13 12 13 13 6 14 15 14 15 15 3 8 16 8 16 16 7 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 28 29 30 29 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">107.8833 108.8525 113.3144 109.5142 109.7862 108.8917 108.8247 106.2624 113.0651 108.9676 109.1001 109.8913 109.2841 106.3058 111.0335 110.5213 102.5348 112.8664 109.5117 109.8785 113.177 109.5711 109.2905 109.1949 109.1683 106.2002 113.347 109.3246 109.3043 109.189 109.2282 106.1988 112.7985 108.9454 109.748 109.6706 108.7412 106.758 112.9617 109.1707 109.1565 109.546 109.5287 106.2548 112.3012 104.836 110.8816 110.2531 110.2138 108.1563 111.568 110.9558 110.9744 107.7974 107.7938 107.58</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">27 27 27 31 31 31 5 5 5 12 12 12 13 13 13 4 4 4 12 12 12 13 13 13 3 3 3 14 14 14 15 15 15 1 1 1 3 3 3 16 16 16 4 4 4 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 7 7 7 23 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">5 5 5 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">3 8 16 8 25 26 6 14 15 6 14 15 6 14 15 1 8 16 1 8 16 1 8 16 7 17 18 7 17 18 7 17 18 10 21 22 10 21 22 10 21 22 9 19 20 9 19 20 9 19 20 11 23 24 11 23 24 11 23 24 2 25 26 2 25 26 2 25 26 28 29 30 28 29 30 28 29</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">-61.7356 64.3127 -178.6125 -61.7842 178.4998 62.0079 175.4193 52.9138 -62.7567 -62.792 174.7025 59.032 53.5186 -68.9869 175.3426 -61.5202 173.7447 50.9964 176.3436 51.6086 -71.1397 60.916 -63.819 173.4327 178.8151 56.689 -59.2968 -59.1959 178.6781 62.6923 57.0945 -65.0315 178.9827 58.791 -179.181 -62.6218 -176.1951 -54.1671 62.3921 -53.6518 68.3763 -175.0645 179.745 -58.1997 57.6539 -57.9191 64.1362 179.9898 57.7884 179.8436 -64.3027 179.8456 57.7058 -58.0469 57.7148 -64.425 179.8222 -58.0209 179.8393 64.0865 -174.4925 -57.9839 61.3439 63.8888 -179.6026 -60.2748 -52.5106 63.998 -176.6742 179.8029 59.5825 -59.9685 -58.268 -178.4885 61.9606 57.9046 -62.3159</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.7274"
                                 y3="1.5042"
                                 z3="0.4056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.4229"
                                 y3="-0.5901"
                                 z3="0.1535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.4764"
                                 y3="-0.5145"
                                 z3="0.0557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.7990"
                                 y3="0.2720"
                                 z3="-0.2726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.7479"
                                 y3="0.2671"
                                 z3="-0.3009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.0508"
                                 y3="-0.5169"
                                 z3="0.1198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.3574"
                                 y3="0.2107"
                                 z3="-0.2100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.0027"
                                 y3="-0.5375"
                                 z3="0.0743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.6063"
                                 y3="-0.5435"
                                 z3="0.2478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.3065"
                                 y3="0.1953"
                                 z3="-0.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.8704"
                                 y3="0.2531"
                                 z3="-0.0377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.4689"
                                 y3="-1.4709"
                                 z3="-0.4806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.4758"
                                 y3="-0.7408"
                                 z3="1.1298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.8023"
                                 y3="1.2312"
                                 z3="0.2580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.8258"
                                 y3="0.4946"
                                 z3="-1.3460">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.7589"
                                 y3="0.4960"
                                 z3="-1.3723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.0451"
                                 y3="-1.4875"
                                 z3="-0.3916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.0197"
                                 y3="-0.7264"
                                 z3="1.1963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.4112"
                                 y3="0.3813"
                                 z3="-1.2925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.3413"
                                 y3="1.1998"
                                 z3="0.2650">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.9979"
                                 y3="-1.5043"
                                 z3="-0.4441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.9922"
                                 y3="-0.7682"
                                 z3="1.1477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.6622"
                                 y3="-1.5118"
                                 z3="-0.2623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.5448"
                                 y3="-0.7455"
                                 z3="1.3234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.3622"
                                 y3="1.1430"
                                 z3="0.3086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.3901"
                                 y3="0.4117"
                                 z3="-1.3054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.7406"
                                 y3="1.3051"
                                 z3="1.3574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.7520"
                                 y3="-0.3041"
                                 z3="0.2941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.8573"
                                 y3="1.2128"
                                 z3="0.4887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.9762"
                                 y3="0.4499"
                                 z3="-1.1094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.3775"
                                 y3="-1.4278"
                                 z3="-0.3383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,4,3,8,10,5,2,1/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s2s8;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.8096097 0.2456107 0.2390979</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.3712 3.2149 9.1562 5.7931 5.7779 3.3648</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.8904 -9.1508 3.3708 -18.9132 -23.7653 -35.4130 -14.7279 5.7518 0.0276 -9.3067</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6432.3406 -301.0679 -144.7374 65.1988 211.3886 30.7978 13.4003 -11.9728 5.0371 -894.7316 -925.9698 -69.0079 52.4941 4.9492 -11.1090</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="-1.826178"
                                 y3="1.52767"
                                 z3="0.597215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.559829"
                                 y3="-0.553598"
                                 z3="-0.014028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.486334"
                                 y3="-0.529277"
                                 z3="0.145874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.805729"
                                 y3="0.231589"
                                 z3="-0.222277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.773113"
                                 y3="0.261105"
                                 z3="-0.174378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.089794"
                                 y3="-0.514989"
                                 z3="0.202828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.38519"
                                 y3="0.230459"
                                 z3="-0.190333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.058161"
                                 y3="-0.566085"
                                 z3="0.053287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.672503"
                                 y3="-0.510164"
                                 z3="0.238751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.33536"
                                 y3="0.191146"
                                 z3="-0.354878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.961198"
                                 y3="0.240381"
                                 z3="-0.161709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.514339"
                                 y3="-1.496471"
                                 z3="-0.397016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.479667"
                                 y3="-0.780317"
                                 z3="1.229215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.779542"
                                 y3="1.233967"
                                 z3="0.247829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.82687"
                                 y3="0.402141"
                                 z3="-1.318965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.73632"
                                 y3="0.61905"
                                 z3="-1.221658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.099041"
                                 y3="-1.528133"
                                 z3="-0.252242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.077383"
                                 y3="-0.669383"
                                 z3="1.302556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.401613"
                                 y3="0.383703"
                                 z3="-1.289831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.377751"
                                 y3="1.24345"
                                 z3="0.263428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.984488"
                                 y3="-1.512683"
                                 z3="-0.522946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.137678"
                                 y3="-0.848359"
                                 z3="1.123493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.67756"
                                 y3="-1.523379"
                                 z3="-0.212858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.657039"
                                 y3="-0.660139"
                                 z3="1.337784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.414311"
                                 y3="1.135067"
                                 z3="0.205809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.308062"
                                 y3="0.433754"
                                 z3="-1.439701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.838861"
                                 y3="1.296298"
                                 z3="1.562385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.866703"
                                 y3="-0.3071"
                                 z3="0.158913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.992988"
                                 y3="1.245775"
                                 z3="0.299079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.017299"
                                 y3="0.373601"
                                 z3="-1.258711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.561601"
                                 y3="-1.411077"
                                 z3="-0.510313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,4,3,8,10,5,2,1/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s2s8;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.318038 0.000000 2.495982 5.076073 0.000000 3.046035 6.417182 1.543982 0.000000 1.484035 3.876683 1.543718 2.579456 0.000000 4.434280 7.652794 2.576797 1.544964 3.958113 0.000000 5.427831 8.981047 3.959663 2.579659 5.158419 1.545419 0.000000 2.489468 2.502605 2.573757 3.954980 1.545129 5.150380 6.496969 0.000000 6.820126 10.235547 5.159708 3.964175 6.504729 2.582964 1.545902 7.733091 0.000000 2.998128 1.473142 3.947755 5.142958 2.569549 6.487855 7.722403 1.539881 9.054603 0.000000 7.929458 11.549298 6.500588 5.155832 7.734349 3.961217 2.576186 9.057895 1.544157 10.298488 0.000000 3.443087 5.147102 1.109495 2.181583 2.173282 2.846863 4.269816 2.745801 5.317925 4.177323 6.708547 0.000000 2.745783 5.234988 1.112066 2.187013 2.174312 2.779568 4.239565 2.842065 5.253462 4.280123 6.667926 1.777275 0.000000 2.645394 6.591782 2.172985 1.107450 2.764194 2.185779 2.826378 4.243348 4.265820 5.254803 5.291927 3.089538 2.570227 0.000000 3.460813 6.588341 2.176649 1.110072 2.844272 2.179898 2.801479 4.232494 4.248255 5.255721 5.265617 2.500712 3.098139 1.774547 0.000000 2.035182 4.177643 2.179740 2.758786 1.107372 4.237258 5.238750 2.185702 6.669403 2.772980 7.779374 2.578507 3.089366 2.977764 2.574192 0.000000 5.046470 7.724297 2.800067 2.184073 4.266265 1.110692 2.179601 5.255057 2.810701 6.660929 4.248776 2.617578 3.066542 3.101668 2.546031 4.501128 0.000000 4.534572 7.750730 2.816059 2.180361 4.227702 1.110583 2.179173 5.286318 2.809213 6.679137 4.249208 3.207747 2.560506 2.533689 3.095855 4.751426 1.776322 0.000000 5.674452 9.100201 4.243927 2.810947 5.295003 2.180951 1.110247 6.665939 2.179616 7.795638 2.800835 4.434732 4.771255 3.156359 2.574973 5.143772 2.535429 3.095650 0.000000 5.222363 9.120675 4.252944 2.806255 5.261946 2.180507 1.110002 6.688762 2.179943 7.809080 2.803763 4.805384 4.461844 2.598273 3.117493 5.361817 3.095592 2.535680 1.775485 0.000000 3.440958 2.794857 2.766800 4.183136 2.176063 5.222114 6.612259 1.110640 7.759815 2.180857 9.122994 2.473410 3.143334 4.722933 4.338968 2.567178 5.090755 5.446664 6.705719 6.978018 0.000000 2.764510 2.692147 2.843796 4.304398 2.185730 5.318385 6.740756 1.109658 7.867405 2.168085 9.253466 3.100629 2.660982 4.521888 4.821513 3.101100 5.456919 5.221202 7.078448 6.896824 1.782009 0.000000 7.229366 10.285143 5.270933 4.251009 6.693060 2.808235 2.178687 7.799272 1.109316 9.175647 2.182016 5.195234 5.406359 4.796847 4.445100 6.837071 2.578825 3.128372 2.534734 3.093816 7.668328 7.957351 0.000000 6.882373 10.306461 5.281293 4.249889 6.669496 2.810683 2.178510 7.821962 1.109326 9.189833 2.181799 5.518345 5.139259 4.450912 4.780894 7.004435 3.134478 2.579913 3.093552 2.532680 7.910883 7.799933 1.774851 0.000000 2.646841 2.052348 4.266455 5.314918 2.807896 6.710147 7.861773 2.180900 9.234613 1.100723 10.420496 4.743224 4.494161 5.194965 5.507459 3.078242 7.051681 6.826492 7.993132 7.793029 3.096136 2.530991 9.481812 9.316304 0.000000 3.391965 2.138768 4.248187 5.260595 2.838453 6.673124 7.796690 2.188822 9.184701 1.111955 10.350283 4.382385 4.822208 5.419577 5.136449 2.587612 6.805148 7.036391 7.711294 7.913784 2.526046 3.095735 9.277766 9.449025 1.791879 0.000000 0.992597 4.444412 2.677416 3.363404 2.022942 4.534698 5.612375 2.689338 6.885723 3.336131 8.057816 3.659668 2.504145 2.930526 4.025894 2.867068 5.174685 4.389577 6.035772 5.376163 3.681228 2.545408 7.318868 6.787843 2.915345 3.981640 0.000000 8.895205 12.430180 7.356404 6.096793 8.664892 4.781632 3.540038 9.928804 2.205022 11.224903 1.105655 7.496895 7.438994 6.279834 6.258332 8.762176 4.938681 4.937282 3.818758 3.819412 9.948081 10.065336 2.531777 2.529227 11.372920 11.312816 8.962559 0.000000 7.829924 11.696297 6.719813 5.311124 7.842580 4.283045 2.840951 9.233989 2.197872 10.402628 1.106415 7.095757 6.845836 5.213711 5.478919 7.902381 4.812623 4.472892 3.159593 2.615481 9.427613 9.403941 3.108158 2.548760 10.408306 10.478281 7.933244 1.787301 0.000000 8.142265 11.680704 6.714558 5.315527 7.866318 4.283805 2.844278 9.217827 2.198161 10.393640 1.106484 6.848502 7.052083 5.517608 5.190857 7.757592 4.470159 4.813611 2.615891 3.168716 9.226678 9.538432 2.547006 3.108169 10.561399 10.327123 8.398167 1.787316 1.785494 0.000000 4.880189 0.990743 5.192927 6.582113 4.154719 7.736627 9.101764 2.701642 10.300953 2.023597 11.645761 5.049256 5.408315 6.912390 6.689862 4.388645 7.665882 7.886107 9.174317 9.357201 2.579147 2.976807 10.244097 10.411531 2.883046 2.416304 5.048242 12.495174 11.883708 11.739511 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.5936647 0.2371094 0.2312159</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= 145 145 145 145 145 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 5671 NPrTT= 27786 LenC2= 4987 LenP2D= 16451.</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= 150 RedAO= T EigKep= 1.52D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 144 144 144 144 144 MxSgAt= 31 MxSgA2= 31.</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">-504.368381643548</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.465909296905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.097527653357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.698948041753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233038744848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.706939762832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007991721078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710389745901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003449983069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710401209112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011463211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710404179163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002970051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710600980288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000196801125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710601003392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710601099327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710601111257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710601111896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710601111922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.710601111900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-504.710601112</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.028137735124e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.425040428451e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.934320979904e+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=65942787.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87912 IEndB=       87912 NGot=   402653184 MDV=   338431798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431798 LenY=   338408857</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=  11325 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">6.46589118e-01 -8.73799839e-01 -1.87615757e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004647673 0.034493128 -0.006557272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027637476 -0.003756576 0.018928413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003309407 0.005342338 -0.008451356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002241310 -0.006736169 0.002079637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001121499 -0.030327454 0.003693642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002053903 0.002319013 -0.003162514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004208185 -0.003227709 0.002782076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000666468 0.005990212 -0.003679081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002250899 0.003457612 -0.001862703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015460566 0.009077788 -0.006191436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005869808 -0.002188308 0.000782433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000687007 -0.007200594 -0.003106758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002449536 -0.003210307 0.008250887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002411246 0.006108103 0.001772064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000317470 0.002555558 -0.007782746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000521490 0.006161711 -0.005142640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000041887 -0.008088532 -0.002907022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000165592 -0.002356965 0.008184880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000911461 0.002136519 -0.007737396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000491989 0.007682751 0.002784815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000863052 -0.007114469 -0.005341079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230513 -0.001210298 0.007779215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000566912 -0.007881454 -0.002617537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001765081 -0.002739226 0.007580030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000797812 0.003125632 0.002940935</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004983071 0.006484334 -0.011614048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095404 -0.000879328 0.017036012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007934471 -0.001747207 0.001361669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430814 0.006721214 0.002776143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001379242 0.002212347 -0.006879309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003626647 -0.015203666 -0.005699957</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034493128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007940645</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">-504.720740471420</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720763671003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023199584</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720762853571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000817432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720763976164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001122592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720763988563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720763989359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720763989363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720763989365</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">-504.720763989</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">5.020636566128e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.403600948717e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.832211488747e+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=65942787.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       87912 IEndB=       87912 NGot=   402653184 MDV=   338431798</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431798 LenY=   338408857</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=  11325 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="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                     <array dataType="xsd:string" dictRef="x:label" size="150">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="150">-18.756992 -18.753901 -9.952453 -9.936998 -9.899950 -9.897307 -9.887333 -9.887187 -9.886910 -9.884876 -9.878365 -0.924281 -0.918291 -0.730720 -0.712050 -0.686542 -0.646595 -0.599451 -0.559771 -0.540112 -0.519532 -0.510254 -0.448978 -0.432472 -0.421316 -0.413824 -0.400649 -0.379236 -0.378322 -0.369810 -0.350655 -0.340068 -0.339254 -0.327195 -0.313122 -0.305269 -0.299754 -0.281865 -0.280055 -0.274070 -0.272605 -0.267995 -0.263774 -0.221657 -0.210391 0.040108 0.043846 0.085079 0.088123 0.090078 0.103687 0.106581 0.110968 0.125953 0.129419 0.145279 0.149223 0.152827 0.157936 0.161743 0.171418 0.172662 0.174520 0.179825 0.184539 0.192859 0.194931 0.206421 0.214102 0.224881 0.231845 0.239764 0.242442 0.249149 0.257380 0.269955 0.279558 0.291542 0.296167 0.306770 0.317949 0.328396 0.331617 0.342659 0.348155 0.367319 0.373513 0.378794 0.388778 0.418965 0.422377 0.434150 0.452153 0.470983 0.491206 0.500303 0.501907 0.507934 0.527359 0.544016 0.581055 0.655643 0.684369 0.713775 0.759656 0.780190 0.816443 0.830447 0.846213 0.860288 0.896036 0.918919 0.948015 0.965151 0.975789 0.980971 0.989115 1.008790 1.011080 1.026915 1.057426 1.080922 1.085168 1.104756 1.115872 1.144224 1.148783 1.161610 1.170298 1.181849 1.187510 1.196070 1.236165 1.271681 1.325589 1.418497 1.525285 1.640346 1.655873 22.455953 22.533840 22.566823 22.593005 22.626676 22.647757 22.661668 22.679190 22.689894 41.488062 41.504340</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="150">29.118680 29.119185 15.960578 15.959813 15.956274 15.957079 15.958334 15.958964 15.957735 15.958278 15.957725 2.496267 2.558361 1.403494 1.451888 1.412861 1.455624 1.542363 1.513179 1.409561 1.356290 1.190375 1.312056 1.296728 1.135830 1.245056 1.013966 1.219012 1.157696 1.098471 1.237396 1.268404 1.277742 1.317505 1.276745 1.131586 1.264751 1.170027 1.178570 1.692327 1.078645 1.747749 1.760838 2.253934 2.243883 1.444068 1.437571 1.043523 1.504883 0.985018 1.415302 1.112690 1.236215 1.162415 1.220463 1.194464 1.339308 1.217700 1.136538 1.120397 1.205062 1.411484 1.207732 0.890970 1.229733 1.311138 1.113989 1.213663 1.356493 1.330461 1.369684 1.678157 1.636110 1.567863 1.680551 1.600760 1.272873 1.522679 1.232536 1.057682 1.318604 1.680706 1.475500 1.890140 1.416325 1.650363 1.601859 1.719982 1.872727 2.465772 2.104910 1.626495 2.174425 2.403255 2.569098 1.455458 2.650685 1.636795 2.102888 1.637042 2.090072 2.381634 2.348713 2.189293 2.283520 2.624578 2.496013 3.062488 3.223342 3.114250 3.094419 3.023729 3.099142 3.043213 2.891654 2.540312 3.011901 3.074756 3.036562 2.576597 2.730113 2.570539 2.575672 2.552220 2.601025 2.603517 2.589997 2.553605 2.608209 2.651009 2.680319 2.631557 2.641057 2.812322 2.741389 2.861518 2.907699 4.691105 4.883627 57.415847 57.415906 57.407409 57.409251 57.402260 57.385286 57.379682 57.377099 57.371875 105.851522 105.850240</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.020636566128D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1016.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T09:05:59.000+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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.422730 -0.416713 -0.480466 -0.372702 -0.064622 -0.380200 -0.359380 -0.483392 -0.370335 -0.336132 -0.700446 0.210113 0.203569 0.223853 0.200935 0.232776 0.192541 0.192794 0.194982 0.190901 0.200223 0.218938 0.200557 0.199008 0.238630 0.186878 0.327219 0.217418 0.212409 0.212011 0.331364</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="40">-9.89731 -9.88733 -9.88719 -9.88691 -9.88488 -9.87837 -0.92428 -0.91829 -0.73072 -0.71205 -0.68654 -0.64660 -0.59945 -0.55977 -0.54011 -0.51953 -0.51025 -0.44898 -0.43247 -0.42132 -0.41382 -0.40065 -0.37924 -0.37832 -0.36981 -0.35066 -0.34007 -0.33925 -0.32720 -0.31312 -0.30527 -0.29975 -0.28186 -0.28006 -0.27407 -0.27260 -0.26800 -0.26377 -0.22166 -0.21039</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">0.04011 0.04385 0.08508 0.08812 0.09008 0.10369 0.10658 0.11097 0.12595 0.12942 0.14528 0.14922 0.15283 0.15794 0.16174 0.17142 0.17266 0.17452 0.17983 0.18454 0.19286 0.19493 0.20642 0.21410 0.22488 0.23184 0.23976 0.24244 0.24915 0.25738 0.26995 0.27956 0.29154 0.29617 0.30677 0.31795 0.32840 0.33162 0.34266 0.34815 0.36732 0.37351 0.37879 0.38878 0.41896 0.42238 0.43415 0.45215 0.47098 0.49121 0.50030 0.50191 0.50793 0.52736 0.54402 0.58106 0.65564 0.68437 0.71378 0.75966 0.78019 0.81644 0.83045 0.84621 0.86029 0.89604 0.91892 0.94802 0.96515 0.97579 0.98097 0.98912 1.00879 1.01108 1.02691 1.05743 1.08092 1.08517 1.10476 1.11587 1.14422 1.14878 1.16161 1.17030 1.18185 1.18751 1.19607 1.23616 1.27168 1.32559 1.41850 1.52529 1.64035 1.65587 22.45595 22.53384 22.56682 22.59301 22.62668 22.64776 22.66167 22.67919 22.68989 41.48806 41.50434</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="150">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="150">-18.75699 -18.75390 -9.95245 -9.93700 -9.89995 -9.89731 -9.88733 -9.88719 -9.88691 -9.88488 -9.87837 -0.92428 -0.91829 -0.73072 -0.71205 -0.68654 -0.64660 -0.59945 -0.55977 -0.54011 -0.51953 -0.51025 -0.44898 -0.43247 -0.42132 -0.41382 -0.40065 -0.37924 -0.37832 -0.36981 -0.35066 -0.34007 -0.33925 -0.32720 -0.31312 -0.30527 -0.29975 -0.28186 -0.28006 -0.27407 -0.27260 -0.26800 -0.26377 -0.22166 -0.21039 0.04011 0.04385 0.08508 0.08812 0.09008 0.10369 0.10658 0.11097 0.12595 0.12942 0.14528 0.14922 0.15283 0.15794 0.16174 0.17142 0.17266 0.17452 0.17983 0.18454 0.19286 0.19493 0.20642 0.21410 0.22488 0.23184 0.23976 0.24244 0.24915 0.25738 0.26995 0.27956 0.29154 0.29617 0.30677 0.31795 0.32840 0.33162 0.34266 0.34815 0.36732 0.37351 0.37879 0.38878 0.41896 0.42238 0.43415 0.45215 0.47098 0.49121 0.50030 0.50191 0.50793 0.52736 0.54402 0.58106 0.65564 0.68437 0.71378 0.75966 0.78019 0.81644 0.83045 0.84621 0.86029 0.89604 0.91892 0.94802 0.96515 0.97579 0.98097 0.98912 1.00879 1.01108 1.02691 1.05743 1.08092 1.08517 1.10476 1.11587 1.14422 1.14878 1.16161 1.17030 1.18185 1.18751 1.19607 1.23616 1.27168 1.32559 1.41850 1.52529 1.64035 1.65587 22.45595 22.53384 22.56682 22.59301 22.62668 22.64776 22.66167 22.67919 22.68989 41.48806 41.50434</array>
                        <matrix cols="150"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="150">0.58058 0.00009 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11997 0.03723 0.02590 0.02664 0.00645 0.01038 -0.01293 -0.00192 -0.00754 -0.00154 -0.00037 0.00818 0.00231 0.01683 0.02268 0.00803 0.00786 0.00882 0.00875 -0.01905 0.01189 -0.00749 -0.00928 -0.00348 -0.00453 0.01112 -0.01124 -0.00378 0.00291 -0.00915 -0.02766 -0.01867 0.00082 -0.00084 0.03448 0.03489 -0.00229 0.03238 0.00540 -0.00947 0.00136 0.00812 0.00010 -0.00197 0.00206 -0.00407 -0.00150 -0.00216 -0.00144 0.00054 0.00287 -0.00212 -0.00161 0.00141 -0.00075 -0.00094 0.00476 0.00262 0.00161 -0.00409 0.00458 0.00224 -0.00171 -0.01309 -0.00390 0.00105 0.00726 0.00375 0.00201 -0.00249 -0.00047 0.00319 0.00431 -0.02002 -0.00054 0.00126 0.00328 -0.00225 -0.00718 -0.01175 0.00062 0.01392 0.01087 -0.00222 -0.00184 -0.00404 0.00560 -0.00428 -0.00648 -0.00613 -0.00293 -0.00346 0.00002 0.00602 0.00236 -0.00659 0.01357 0.01913 0.01228 0.02490 -0.00258 0.00269 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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>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  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="150">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="150">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="150">1.13238 0.85945 0.94808 0.91524 1.35234 1.08879 0.98795 0.54935 0.39120 0.21352 1.13238 0.85947 0.94868 0.90608 1.12262 1.05327 1.25405 0.41299 0.27672 0.47103 1.17431 0.81417 0.72454 0.62299 0.86454 0.88841 0.90450 0.04673 0.17402 0.22802 1.17429 0.81422 0.72264 0.61842 0.85144 0.89781 0.90817 0.03911 0.15434 0.18112 1.17449 0.81407 0.74074 0.55855 0.89244 0.76009 0.87461 0.02488 0.05410 0.16293 1.17431 0.81422 0.72376 0.61842 0.86061 0.88602 0.90443 0.04776 0.15323 0.18783 1.17432 0.81424 0.72494 0.61189 0.85759 0.88649 0.90567 0.03901 0.15342 0.18644 1.17431 0.81416 0.72676 0.61370 0.86607 0.88500 0.91408 0.06552 0.17244 0.21070 1.17431 0.81428 0.72449 0.60696 0.85308 0.88804 0.90751 0.04797 0.15487 0.18467 1.17442 0.81421 0.74193 0.60755 0.75133 0.88233 0.94318 0.05887 0.13444 0.21637 1.17426 0.81436 0.72498 0.68431 0.88334 0.90310 0.91227 0.16786 0.20600 0.22532 0.51223 0.28805 0.51217 0.28900 0.51141 0.26737 0.51356 0.29591 0.51733 0.27430 0.51379 0.30056 0.51374 0.29664 0.51347 0.29811 0.51341 0.29532 0.51167 0.29546 0.51011 0.27526 0.51423 0.29172 0.51419 0.29123 0.51462 0.24440 0.51501 0.30200 0.49015 0.18806 0.51139 0.27342 0.51090 0.27852 0.51093 0.27920 0.49199 0.17895</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.438288 -0.437298 -0.442227 -0.361575 -0.056893 -0.370588 -0.353999 -0.442743 -0.356172 -0.324625 -0.695803 0.199726 0.198824 0.221223 0.190529 0.208364 0.185647 0.189620 0.188417 0.191265 0.192875 0.214632 0.194053 0.194574 0.240979 0.182990 0.321790 0.215197 0.210579 0.209871 0.329055</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">7.33996006e-01 -9.32816749e-01 -1.87694715e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.8656 -2.3710 -0.4771</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0545</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-88.7415 -72.5385 -65.9892</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.8484 5.2508 2.7974</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.9851 3.2179 9.7672 6.8484 5.2508 2.7974</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">93.4353 -9.4129 4.0074 -17.9891 -28.5784 -31.9550 -17.8470 5.4843 -2.0506 -8.9502</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6647.9044 -304.7921 -151.7600 111.9076 189.7881 32.8239 6.4690 -20.6253 1.9019 -923.6305 -949.3737 -71.2577 53.9700 8.1568 -9.1720</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">-504.720764</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.577E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.0E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.6541185,2.3924169,7.2617016,5.0915978,3.9038553,2.0797676</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H20O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.733996 -0.9328167 -0.1876947</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="-1.82617818"
                        y3="1.52767043"
                        z3="0.59721512">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000007611 -0.000053148 -0.000065886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001727 0.000035647 0.000016558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000041654 0.000023879 -0.000020407</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010114 -0.000044685 0.000033974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000014464 0.000051233 0.000078346</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000007829 0.000008981 -0.000007917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008944 -0.000001269 0.000006110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000031574 -0.000026657 0.000003532</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000007093 0.000019662 -0.000017451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000017280 -0.000020568 0.000027096</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000006057 -0.000008603 0.000008611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000016235 -0.000007546 -0.000015373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000001797 -0.000017379 -0.000002621</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003521 0.000016826 0.000009269</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000003148 0.000021528 -0.000008133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007528 0.000030242 -0.000007215</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000003890 -0.000000570 -0.000013965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001324 -0.000015084 -0.000001523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000002422 0.000016697 -0.000003930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003433 0.000004212 0.000010881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000007334 0.000000425 -0.000021471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005857 -0.000005082 -0.000011560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001526 -0.000009928 -0.000010677</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000863 -0.000012231 0.000001874</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000012727 0.000009040 0.000015545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009990 0.000007441 -0.000007681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000008992 -0.000022113 0.000031832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002395 -0.000000825 -0.000004230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002510 0.000006450 0.000011032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000005414 0.000017031 -0.000004777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001485 -0.000023602 -0.000029842</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.5598294"
                        y3="-0.55359831"
                        z3="-0.01402839"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.48633375"
                        y3="-0.52927707"
                        z3="0.14587447"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.80572918"
                        y3="0.23158922"
                        z3="-0.22227713"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.77311305"
                        y3="0.26110484"
                        z3="-0.17437822"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.08979387"
                        y3="-0.51498876"
                        z3="0.20282806"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.38519011"
                        y3="0.23045912"
                        z3="-0.19033347"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.05816134"
                        y3="-0.56608496"
                        z3="0.05328688"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.67250309"
                        y3="-0.51016431"
                        z3="0.23875126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.33536008"
                        y3="0.19114565"
                        z3="-0.35487834"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.96119806"
                        y3="0.24038084"
                        z3="-0.16170942"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.51433882"
                        y3="-1.49647104"
                        z3="-0.39701627"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.4796674"
                        y3="-0.78031734"
                        z3="1.22921452"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.77954201"
                        y3="1.23396652"
                        z3="0.24782895"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.82687043"
                        y3="0.4021412"
                        z3="-1.31896491"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.73631995"
                        y3="0.61904955"
                        z3="-1.22165829"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.09904104"
                        y3="-1.52813322"
                        z3="-0.25224225"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.07738297"
                        y3="-0.6693833"
                        z3="1.30255639"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.40161304"
                        y3="0.38370309"
                        z3="-1.28983115"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.37775108"
                        y3="1.24344958"
                        z3="0.2634284"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.98448751"
                        y3="-1.51268304"
                        z3="-0.52294607"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.1376776"
                        y3="-0.84835863"
                        z3="1.12349257"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.67756047"
                        y3="-1.52337941"
                        z3="-0.21285785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.65703879"
                        y3="-0.66013908"
                        z3="1.33778403"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.41431139"
                        y3="1.13506703"
                        z3="0.20580901"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.30806241"
                        y3="0.43375443"
                        z3="-1.43970082"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.83886145"
                        y3="1.29629781"
                        z3="1.56238547"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.8667025"
                        y3="-0.30709972"
                        z3="0.15891325"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.99298792"
                        y3="1.24577507"
                        z3="0.29907871"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.01729916"
                        y3="0.37360051"
                        z3="-1.2587112"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.56160139"
                        y3="-1.41107671"
                        z3="-0.51031332"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,4,3,8,10,5,2,1/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s2s8;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000090928</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H20O2)]</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="-1.82618"
                        y3="1.52767"
                        z3="0.59722"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-5.55983"
                        y3="-0.5536"
                        z3="-0.01403"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.48633"
                        y3="-0.52928"
                        z3="0.14587"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.80573"
                        y3="0.23159"
                        z3="-0.22228"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.77311"
                        y3="0.26111"
                        z3="-0.17438"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.08979"
                        y3="-0.51499"
                        z3="0.20283"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.38519"
                        y3="0.23046"
                        z3="-0.19033"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.05816"
                        y3="-0.56609"
                        z3="0.05329"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.6725"
                        y3="-0.51016"
                        z3="0.23875"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.33536"
                        y3="0.19115"
                        z3="-0.35488"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.9612"
                        y3="0.24038"
                        z3="-0.16171"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.51434"
                        y3="-1.49647"
                        z3="-0.39702"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.47967"
                        y3="-0.78032"
                        z3="1.22922"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.77954"
                        y3="1.23397"
                        z3="0.24783"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.82687"
                        y3="0.40214"
                        z3="-1.31897"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.73632"
                        y3="0.61905"
                        z3="-1.22166"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.09904"
                        y3="-1.52813"
                        z3="-0.25224"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.07738"
                        y3="-0.66938"
                        z3="1.30256"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.40161"
                        y3="0.3837"
                        z3="-1.28983"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.37775"
                        y3="1.24345"
                        z3="0.26343"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.98449"
                        y3="-1.51268"
                        z3="-0.52295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.13768"
                        y3="-0.84836"
                        z3="1.12349"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.67756"
                        y3="-1.52338"
                        z3="-0.21286"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.65704"
                        y3="-0.66014"
                        z3="1.33778"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.41431"
                        y3="1.13507"
                        z3="0.20581"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.30806"
                        y3="0.43375"
                        z3="-1.4397"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.83886"
                        y3="1.2963"
                        z3="1.56239"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.8667"
                        y3="-0.3071"
                        z3="0.15891"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.99299"
                        y3="1.24578"
                        z3="0.29908"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.0173"
                        y3="0.3736"
                        z3="-1.25871"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.5616"
                        y3="-1.41108"
                        z3="-0.51031"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <formula concise="C 9 H 20 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,4,3,8,10,5,2,1/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s2s8;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/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-3777.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=000090928-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">000090928</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000194 0.000052 0.057610 0.022221</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">-4.198761e-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">613.5954155902</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">344</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">150</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-1.826178"
                                 y3="1.52767"
                                 z3="0.597215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.559829"
                                 y3="-0.553598"
                                 z3="-0.014028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.486334"
                                 y3="-0.529277"
                                 z3="0.145874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.805729"
                                 y3="0.231589"
                                 z3="-0.222277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.773113"
                                 y3="0.261105"
                                 z3="-0.174378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.089794"
                                 y3="-0.514989"
                                 z3="0.202828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.38519"
                                 y3="0.230459"
                                 z3="-0.190333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.058161"
                                 y3="-0.566085"
                                 z3="0.053287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.672503"
                                 y3="-0.510164"
                                 z3="0.238751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.33536"
                                 y3="0.191146"
                                 z3="-0.354878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.961198"
                                 y3="0.240381"
                                 z3="-0.161709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.514339"
                                 y3="-1.496471"
                                 z3="-0.397016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.479667"
                                 y3="-0.780317"
                                 z3="1.229215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.779542"
                                 y3="1.233967"
                                 z3="0.247829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.82687"
                                 y3="0.402141"
                                 z3="-1.318965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.73632"
                                 y3="0.61905"
                                 z3="-1.221658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.099041"
                                 y3="-1.528133"
                                 z3="-0.252242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.077383"
                                 y3="-0.669383"
                                 z3="1.302556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.401613"
                                 y3="0.383703"
                                 z3="-1.289831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.377751"
                                 y3="1.24345"
                                 z3="0.263428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.984488"
                                 y3="-1.512683"
                                 z3="-0.522946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.137678"
                                 y3="-0.848359"
                                 z3="1.123493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.67756"
                                 y3="-1.523379"
                                 z3="-0.212858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.657039"
                                 y3="-0.660139"
                                 z3="1.337784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.414311"
                                 y3="1.135067"
                                 z3="0.205809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.308062"
                                 y3="0.433754"
                                 z3="-1.439701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.838861"
                                 y3="1.296298"
                                 z3="1.562385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.866703"
                                 y3="-0.3071"
                                 z3="0.158913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.992988"
                                 y3="1.245775"
                                 z3="0.299079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.017299"
                                 y3="0.373601"
                                 z3="-1.258711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.561601"
                                 y3="-1.411077"
                                 z3="-0.510313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,4,3,8,10,5,2,1/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s2s8;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 4.318037 0.000000 2.495981 5.076072 0.000000 3.046035 6.417181 1.543982 0.000000 1.484035 3.876683 1.543718 2.579456 0.000000 4.434279 7.652794 2.576797 1.544965 3.958113 0.000000 5.427831 8.981046 3.959663 2.579659 5.158419 1.545419 0.000000 2.489468 2.502605 2.573756 3.954980 1.545129 5.150380 6.496969 0.000000 6.820126 10.235546 5.159708 3.964175 6.504729 2.582963 1.545901 7.733091 0.000000 2.998128 1.473142 3.947754 5.142958 2.569549 6.487855 7.722403 1.539881 9.054603 0.000000 7.929458 11.549298 6.500588 5.155832 7.734349 3.961217 2.576186 9.057894 1.544157 10.298488 0.000000 3.443087 5.147102 1.109495 2.181583 2.173282 2.846863 4.269816 2.745801 5.317925 4.177323 6.708547 0.000000 2.745782 5.234988 1.112067 2.187013 2.174313 2.779568 4.239564 2.842065 5.253461 4.280124 6.667926 1.777275 0.000000 2.645394 6.591781 2.172986 1.107451 2.764194 2.185780 2.826379 4.243348 4.265820 5.254803 5.291927 3.089538 2.570227 0.000000 3.460813 6.588340 2.176648 1.110072 2.844272 2.179899 2.801479 4.232494 4.248255 5.255721 5.265618 2.500712 3.098139 1.774547 0.000000 2.035182 4.177642 2.179739 2.758786 1.107372 4.237258 5.238750 2.185702 6.669403 2.772980 7.779374 2.578508 3.089366 2.977764 2.574191 0.000000 5.046469 7.724296 2.800067 2.184073 4.266264 1.110691 2.179600 5.255056 2.810701 6.660929 4.248776 2.617578 3.066542 3.101668 2.546031 4.501128 0.000000 4.534571 7.750729 2.816059 2.180360 4.227702 1.110582 2.179172 5.286318 2.809213 6.679137 4.249207 3.207747 2.560506 2.533689 3.095855 4.751426 1.776321 0.000000 5.674452 9.100201 4.243927 2.810947 5.295003 2.180951 1.110247 6.665939 2.179615 7.795638 2.800835 4.434733 4.771255 3.156359 2.574974 5.143772 2.535429 3.095649 0.000000 5.222363 9.120674 4.252944 2.806255 5.261946 2.180508 1.110002 6.688762 2.179944 7.809080 2.803763 4.805384 4.461844 2.598273 3.117493 5.361817 3.095592 2.535680 1.775485 0.000000 3.440958 2.794856 2.766800 4.183137 2.176064 5.222114 6.612259 1.110639 7.759816 2.180857 9.122994 2.473410 3.143335 4.722934 4.338968 2.567179 5.090755 5.446664 6.705720 6.978018 0.000000 2.764510 2.692147 2.843796 4.304398 2.185730 5.318385 6.740756 1.109659 7.867406 2.168085 9.253467 3.100630 2.660983 4.521889 4.821513 3.101101 5.456919 5.221203 7.078449 6.896825 1.782009 0.000000 7.229366 10.285142 5.270932 4.251009 6.693060 2.808234 2.178687 7.799271 1.109316 9.175647 2.182016 5.195234 5.406358 4.796846 4.445100 6.837071 2.578824 3.128372 2.534733 3.093816 7.668328 7.957351 0.000000 6.882373 10.306461 5.281293 4.249889 6.669496 2.810683 2.178510 7.821962 1.109326 9.189833 2.181799 5.518345 5.139259 4.450913 4.780894 7.004435 3.134478 2.579913 3.093552 2.532680 7.910884 7.799933 1.774851 0.000000 2.646841 2.052347 4.266455 5.314917 2.807896 6.710147 7.861772 2.180900 9.234612 1.100723 10.420495 4.743224 4.494161 5.194964 5.507458 3.078242 7.051681 6.826491 7.993132 7.793029 3.096136 2.530991 9.481811 9.316304 0.000000 3.391965 2.138768 4.248186 5.260594 2.838453 6.673123 7.796690 2.188822 9.184701 1.111955 10.350283 4.382385 4.822208 5.419577 5.136449 2.587612 6.805147 7.036391 7.711294 7.913784 2.526045 3.095735 9.277765 9.449024 1.791879 0.000000 0.992596 4.444412 2.677416 3.363403 2.022942 4.534698 5.612374 2.689338 6.885722 3.336130 8.057815 3.659668 2.504145 2.930525 4.025893 2.867067 5.174684 4.389576 6.035771 5.376162 3.681228 2.545409 7.318867 6.787843 2.915345 3.981640 0.000000 8.895205 12.430180 7.356404 6.096794 8.664892 4.781632 3.540039 9.928804 2.205022 11.224903 1.105655 7.496895 7.438994 6.279835 6.258333 8.762176 4.938681 4.937282 3.818759 3.819413 9.948082 10.065337 2.531777 2.529227 11.372921 11.312816 8.962559 0.000000 7.829924 11.696297 6.719814 5.311124 7.842580 4.283045 2.840951 9.233989 2.197872 10.402628 1.106415 7.095757 6.845836 5.213711 5.478920 7.902381 4.812623 4.472892 3.159593 2.615481 9.427613 9.403942 3.108158 2.548760 10.408306 10.478281 7.933244 1.787301 0.000000 8.142264 11.680703 6.714558 5.315527 7.866318 4.283805 2.844278 9.217826 2.198160 10.393640 1.106485 6.848502 7.052083 5.517607 5.190857 7.757591 4.470159 4.813610 2.615891 3.168716 9.226678 9.538432 2.547007 3.108169 10.561398 10.327122 8.398167 1.787316 1.785494 0.000000 4.880188 0.990743 5.192927 6.582113 4.154719 7.736626 9.101763 2.701642 10.300953 2.023597 11.645760 5.049256 5.408315 6.912390 6.689861 4.388645 7.665881 7.886107 9.174317 9.357201 2.579146 2.976806 10.244096 10.411531 2.883046 2.416304 5.048242 12.495174 11.883708 11.739510 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H20O2</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="1.820071"
                                 y3="1.59905"
                                 z3="-0.40506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.565595"
                                 y3="-0.520063"
                                 z3="-0.050298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.491591"
                                 y3="-0.50348"
                                 z3="-0.194274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.803067"
                                 y3="0.2024"
                                 z3="0.263405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.775448"
                                 y3="0.250671"
                                 z3="0.213197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.084732"
                                 y3="-0.49597"
                                 z3="-0.243082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.382575"
                                 y3="0.191656"
                                 z3="0.23764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.063829"
                                 y3="-0.537546"
                                 z3="-0.112703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.667529"
                                 y3="-0.500352"
                                 z3="-0.272094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.338527"
                                 y3="0.17335"
                                 z3="0.378222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.958674"
                                 y3="0.191517"
                                 z3="0.216457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.525906"
                                 y3="-1.527377"
                                 z3="0.231679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.482949"
                                 y3="-0.626115"
                                 z3="-1.299525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.783147"
                                 y3="1.253006"
                                 z3="-0.086277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.821801"
                                 y3="0.243395"
                                 z3="1.372561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.740004"
                                 y3="0.483468"
                                 z3="1.295243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.087705"
                                 y3="-1.555422"
                                 z3="0.090368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.074816"
                                 y3="-0.520608"
                                 z3="-1.353346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.396499"
                                 y3="0.215158"
                                 z3="1.347551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.381406"
                                 y3="1.250793"
                                 z3="-0.094523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.996465"
                                 y3="-1.545415"
                                 z3="0.349014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.14156"
                                 y3="-0.692289"
                                 z3="-1.208766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.666322"
                                 y3="-1.559447"
                                 z3="0.0579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.654579"
                                 y3="-0.520666"
                                 z3="-1.381159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.411228"
                                 y3="1.176769"
                                 z3="-0.068381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.31325"
                                 y3="0.287261"
                                 z3="1.484039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.831031"
                                 y3="1.482227"
                                 z3="-1.390696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.862446"
                                 y3="-0.319386"
                                 z3="-0.163868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.996717"
                                 y3="1.243728"
                                 z3="-0.123481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.012185"
                                 y3="0.195219"
                                 z3="1.321641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.573005"
                                 y3="-1.429683"
                                 z3="0.342267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a27" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a31" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a29" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 20 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,4,3,8,10,5,2,1/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s2s8;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.5936665 0.2371094 0.2312160</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= 5671 NPrTT= 27786 LenC2= 4987 LenP2D= 16451.</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= 150 RedAO= T EigKep= 1.52D-03 NBF= 150</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150</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= 144 144 144 144 144 MxSgAt= 31 MxSgA2= 31.</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">-504.400568312364</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.484322349241</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083754036877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.705228692233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.220906342992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.716709204533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011480512300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720692040238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003982835706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720704663289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012623050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720709110774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004447485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720742473657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033362884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720742518757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720742600647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000081890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720742614723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720742616717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720742616760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-504.720742616770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-504.720742617</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.020636182021e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.403600909419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.832211330097e+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=65943043.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       88168 IEndB=       88168 NGot=   402653184 MDV=   338431542</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   338431542 LenY=   338408601</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=  11325 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652720 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=65863890.</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= 11325 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 4.92D-15 1.04D-09 XBig12= 8.64D+01 1.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 4.92D-15 1.04D-09 XBig12= 5.31D+00 3.52D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 4.92D-15 1.04D-09 XBig12= 1.05D-02 1.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">91 vectors produced by pass 3 Test12= 4.92D-15 1.04D-09 XBig12= 1.71D-06 1.11D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 4.92D-15 1.04D-09 XBig12= 4.31D-11 7.71D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 4.92D-15 1.04D-09 XBig12= 1.76D-15 4.06D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 408 with 96 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 105.99 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">133.425 -2.427 94.563 -0.386 -0.250 89.988</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">156.949 -2.490 159.760 -2.343 -3.762 155.101</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">PT964S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-20T09:10:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.75701 -18.75390 -9.95245 -9.93700 -9.89995 -9.89731 -9.88733 -9.88719 -9.88691 -9.88488 -9.87836 -0.92429 -0.91829 -0.73072 -0.71205 -0.68654 -0.64659 -0.59945 -0.55977 -0.54011 -0.51953 -0.51025 -0.44898 -0.43247 -0.42132 -0.41382 -0.40065 -0.37924 -0.37832 -0.36981 -0.35066 -0.34007 -0.33925 -0.32719 -0.31312 -0.30527 -0.29975 -0.28186 -0.28005 -0.27407 -0.27261 -0.26800 -0.26378 -0.22166 -0.21039</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="105">0.04011 0.04384 0.08508 0.08813 0.09008 0.10369 0.10659 0.11097 0.12596 0.12942 0.14529 0.14923 0.15283 0.15794 0.16175 0.17142 0.17267 0.17452 0.17982 0.18454 0.19286 0.19493 0.20643 0.21410 0.22488 0.23185 0.23977 0.24244 0.24915 0.25738 0.26996 0.27955 0.29155 0.29616 0.30677 0.31794 0.32840 0.33162 0.34266 0.34815 0.36732 0.37351 0.37879 0.38878 0.41897 0.42238 0.43414 0.45217 0.47098 0.49120 0.50029 0.50191 0.50793 0.52736 0.54401 0.58106 0.65564 0.68436 0.71377 0.75966 0.78018 0.81643 0.83045 0.84621 0.86029 0.89603 0.91892 0.94801 0.96516 0.97579 0.98097 0.98912 1.00879 1.01108 1.02692 1.05741 1.08092 1.08517 1.10476 1.11587 1.14422 1.14878 1.16161 1.17030 1.18185 1.18751 1.19607 1.23617 1.27168 1.32559 1.41850 1.52529 1.64035 1.65588 22.45595 22.53384 22.56682 22.59300 22.62667 22.64776 22.66167 22.67919 22.68989 41.48806 41.50432</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.438287 -0.437300 -0.442273 -0.361499 -0.056984 -0.370545 -0.353918 -0.442623 -0.356184 -0.324615 -0.695732 0.199742 0.198843 0.221203 0.190511 0.208361 0.185629 0.189595 0.188382 0.191236 0.192862 0.214602 0.194042 0.194559 0.240965 0.182969 0.321812 0.215184 0.210558 0.209850 0.329053</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.116475 -0.108248 -0.043687 0.050215 0.151377 0.004679 0.025700 -0.035160 0.032418 0.099320 -0.060140</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
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                        y3="0.231589"
                        z3="-0.222277"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.773113"
                        y3="0.261105"
                        z3="-0.174378"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.089794"
                        y3="-0.514989"
                        z3="0.202828"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.38519"
                        y3="0.230459"
                        z3="-0.190333"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.058161"
                        y3="-0.566085"
                        z3="0.053287"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.672503"
                        y3="-0.510164"
                        z3="0.238751"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.33536"
                        y3="0.191146"
                        z3="-0.354878"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.961198"
                        y3="0.240381"
                        z3="-0.161709"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-0.514339"
                        y3="-1.496471"
                        z3="-0.397016"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.479667"
                        y3="-0.780317"
                        z3="1.229215"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.779542"
                        y3="1.233967"
                        z3="0.247829"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.82687"
                        y3="0.402141"
                        z3="-1.318965"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.73632"
                        y3="0.61905"
                        z3="-1.221658"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.099041"
                        y3="-1.528133"
                        z3="-0.252242"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.077383"
                        y3="-0.669383"
                        z3="1.302556"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.401613"
                        y3="0.383703"
                        z3="-1.289831"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.377751"
                        y3="1.24345"
                        z3="0.263428"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.984488"
                        y3="-1.512683"
                        z3="-0.522946"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.137678"
                        y3="-0.848359"
                        z3="1.123493"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.67756"
                        y3="-1.523379"
                        z3="-0.212858"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.657039"
                        y3="-0.660139"
                        z3="1.337784"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.414311"
                        y3="1.135067"
                        z3="0.205809"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.308062"
                        y3="0.433754"
                        z3="-1.439701"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.838861"
                        y3="1.296298"
                        z3="1.562385"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.866703"
                        y3="-0.3071"
                        z3="0.158913"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.992988"
                        y3="1.245775"
                        z3="0.299079"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.017299"
                        y3="0.373601"
                        z3="-1.258711"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.561601"
                        y3="-1.411077"
                        z3="-0.510313"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a27" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a31" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a29" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H20O2/c1-2-3-4-5-6-9(11)7-8-10/h9-11H,2-8H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,7,6,4,3,8,10,5,2,1/rA:31OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s4;s6;s5;s7;s2s8;s9;s3;s3;s4;s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s1;s11;s11;s11;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
