<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103501</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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="C"
                        id="a1"
                        x3="0.6717"
                        y3="-0.3597"
                        z3="0.1703"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.9225"
                        y3="-1.1021"
                        z3="-0.4350"/>
                  <atom elementType="C" id="a3" x3="0.8862" y3="1.1648" z3="0.1566"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.5738"
                        y3="-0.7105"
                        z3="-0.7035"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.2397"
                        y3="-0.5130"
                        z3="0.0931"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.3345"
                        y3="2.0336"
                        z3="0.3879"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.4129"
                        y3="-0.7979"
                        z3="1.6326"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7698"
                        y3="0.1628"
                        z3="-0.4121"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3591"
                        y3="0.9671"
                        z3="-0.2556"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.5010"
                        y3="1.6391"
                        z3="-0.5170"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0888"
                        y3="1.7296"
                        z3="-0.0525"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.9244"
                        y3="-2.6221"
                        z3="-0.2314"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.9687"
                        y3="-0.3344"
                        z3="-0.0767"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2163"
                        y3="-1.8108"
                        z3="0.0226"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1411"
                        y3="0.5534"
                        z3="0.2206"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.9178"
                        y3="-0.9368"
                        z3="-1.5230"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.7972"
                        y3="-1.7763"
                        z3="-0.6108"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.3255"
                        y3="-0.5603"
                        z3="-1.7642"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.0971"
                        y3="-1.0471"
                        z3="-0.3348"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.3070"
                        y3="-0.6436"
                        z3="1.1800"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.6369"
                        y3="1.9533"
                        z3="1.4395"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.1025"
                        y3="3.0923"
                        z3="0.2170"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.1699"
                        y3="-1.8638"
                        z3="1.6954"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2838"
                        y3="-0.6133"
                        z3="2.2705"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.4307"
                        y3="-0.2637"
                        z3="2.0831"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.6620"
                        y3="1.0765"
                        z3="-1.3039"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.1532"
                        y3="1.4137"
                        z3="0.3535"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.2555"
                        y3="1.8765"
                        z3="-1.5605"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.3549"
                        y3="2.2683"
                        z3="-0.2537"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1774"
                        y3="2.8131"
                        z3="-0.0722"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.7590"
                        y3="-3.0755"
                        z3="-0.7780"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0446"
                        y3="-2.8920"
                        z3="0.8224"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.0068"
                        y3="-3.0839"
                        z3="-0.6055"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.2012"
                        y3="-2.0252"
                        z3="0.4513"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.1848"
                        y3="-2.2772"
                        z3="-0.9675"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.4902"
                        y3="-2.2968"
                        z3="0.6825"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.0818"
                        y3="-0.0076"
                        z3="0.1918"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.0492"
                        y3="0.9907"
                        z3="1.2199"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.2551"
                        y3="1.3499"
                        z3="-0.5213"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</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/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,7,9,5,11,10,6,4,13,2,8,3,1/E:(1,2)/CRV:7.3,11.3,13.3,14.3/rA:39CCC3CCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;s4;s5;s6s8;s3s9;s2;s8;s13;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/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-1680.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=000103501.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">000103501</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 4 7 5 12 16 6 11 8 17 18 9 19 20 10 21 22 23 24 25 10 13 11 26 27 28 29 30 31 32 33 14 15 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.5755 1.5396 1.5614 1.5483 1.5365 1.5336 1.1005 1.5161 1.345 1.5093 1.0929 1.0997 1.5253 1.097 1.0968 1.5281 1.0972 1.0972 1.0951 1.0952 1.0954 1.5042 1.3405 1.4954 1.0967 1.0959 1.098 1.0929 1.0873 1.0959 1.0944 1.0933 1.5003 1.5004 1.0953 1.0949 1.0949 1.0957 1.0947 1.0945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 2 3 3 4 1 1 1 5 5 12 1 1 6 1 1 1 8 8 17 2 2 2 9 9 19 3 3 3 10 10 21 1 1 1 23 23 24 4 4 10 5 5 5 11 11 26 6 6 6 8 8 28 3 3 9 2 2 2 31 31 32 8 8 14 13 13 13 34 34 35 13 13 13 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 4 7 4 7 7 5 12 16 12 16 16 6 11 11 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 10 13 13 11 26 27 26 27 27 8 28 29 28 29 29 9 30 30 31 32 33 32 33 33 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">110.6454 108.2056 111.2353 109.1859 108.1759 109.3674 111.5851 114.6475 107.7987 109.4697 106.6106 106.2682 116.9952 122.8048 120.1997 113.2077 109.5539 109.208 112.7003 106.6258 105.1393 111.135 110.4431 110.3373 108.7887 109.7121 106.2963 112.1077 109.0392 111.0349 109.7722 108.5583 106.1522 111.5144 111.683 112.2785 107.886 106.2722 106.8971 114.381 122.8467 122.77 113.4053 109.6914 108.9714 108.2753 109.4049 106.8875 110.3941 109.6508 107.7664 108.5684 114.118 106.2121 124.5084 119.6133 115.8761 110.1697 111.8635 111.8514 107.133 107.0846 108.5116 121.9472 121.9348 116.1179 111.5255 110.7681 111.5453 107.2421 105.8737 109.6846 111.2669 110.5897 112.1915 107.4949 105.3896 109.6843</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="113">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">3 3 3 4 4 4 7 7 7 2 2 4 4 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 4 4 4 1 1 1 12 12 12 16 16 16 1 1 1 5 5 5 16 16 16 1 1 1 11 11 11 1 1 6 6 1 1 17 17 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 13 13 13 4 4 10 10 5 5 26 26 27 27 8 8 8 15 15 15 8 8 8 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">5 12 16 5 12 16 5 12 16 6 11 6 11 6 11 8 17 18 8 17 18 8 17 18 23 24 25 23 24 25 23 24 25 9 19 20 9 19 20 9 19 20 31 32 33 31 32 33 31 32 33 10 21 22 10 21 22 9 30 9 30 10 13 10 13 10 13 11 26 27 11 26 27 11 26 27 8 28 29 8 28 29 8 28 29 6 28 29 6 28 29 14 15 14 15 3 30 3 30 3 30 34 35 36 34 35 36 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">44.0201 169.1832 -72.7166 163.5984 -71.2385 46.8617 -76.2473 48.9159 167.0161 165.6703 -14.1275 46.6835 -133.1143 -72.2509 107.9513 -167.6434 65.6391 -49.0208 -47.1505 -173.868 71.4721 71.04 -55.6775 -170.3374 -63.028 57.7691 177.8295 175.2559 -63.947 56.1134 56.4366 177.2337 -62.7059 -59.5208 179.6414 62.4132 172.4873 51.6495 -65.5787 57.9349 -62.9029 179.8689 173.3806 -67.5708 54.4005 -60.3545 58.6941 -179.3347 54.4179 173.4666 -64.5622 -50.2802 71.4849 -171.8991 129.5231 -108.7117 7.9043 -1.8434 178.7142 178.3651 -1.0773 54.4517 -125.0093 179.4879 0.027 -65.6549 114.8841 42.6821 -78.5047 164.7974 164.4888 43.3021 -73.3959 -79.615 159.1982 42.5003 51.63 -67.9407 176.8628 -69.7146 170.7146 55.5182 174.6579 55.0872 -60.1093 -55.3789 64.8441 -176.9209 124.0826 -115.6945 2.5405 -0.5779 179.4502 -179.994 0.0341 -12.5864 166.8748 109.3928 -71.146 -134.4603 45.001 171.4262 -69.2101 53.2723 -8.6004 110.7633 -126.7542 163.7653 -76.8404 45.9693 -16.2081 103.1862 -134.0041</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">234</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 9086 LenP2D= 30429.</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= 198 RedAO= T EigKep= 9.05D-04 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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 20 out of a maximum of 234</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="111">0.00020 0.00174 0.00235 0.00321 0.00429 0.00472 0.00629 0.00633 0.01028 0.01159 0.01452 0.01557 0.01769 0.02610 0.02839 0.03040 0.03166 0.03741 0.04041 0.04352 0.04621 0.04841 0.04979 0.05269 0.05323 0.05383 0.05478 0.05483 0.05572 0.05816 0.05910 0.06228 0.06470 0.06644 0.06918 0.07148 0.07317 0.07804 0.07983 0.08146 0.08419 0.08814 0.09048 0.09301 0.09324 0.09582 0.11050 0.11562 0.13008 0.14441 0.15209 0.15697 0.15761 0.15957 0.15993 0.16000 0.16003 0.16009 0.16051 0.16061 0.16099 0.16254 0.16279 0.16548 0.17692 0.18953 0.21057 0.22212 0.24806 0.24980 0.25791 0.26032 0.27325 0.27691 0.27948 0.28105 0.29213 0.29470 0.29797 0.30843 0.31339 0.31967 0.32317 0.33465 0.33652 0.33773 0.33923 0.33950 0.33999 0.34022 0.34034 0.34066 0.34100 0.34117 0.34130 0.34154 0.34196 0.34207 0.34227 0.34249 0.34322 0.34363 0.34415 0.34433 0.34528 0.35017 0.35266 0.36048 0.49288 0.54057 0.67536</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.67689262D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00238291 0.00000873 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000839 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="231">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="231">2.97449 2.91545 2.98235 2.94208 2.92710 2.92159 2.10335 2.87880 2.57532 2.87924 2.08325 2.10095 2.91437 2.09343 2.09455 2.94547 2.09728 2.09134 2.08906 2.08800 2.08592 2.87979 2.59319 2.86507 2.10108 2.09557 2.09870 2.08367 2.08036 2.09053 2.08957 2.08828 2.87936 2.87988 2.09554 2.09548 2.07979 2.09522 2.09575 2.08002 1.91954 1.89316 1.94906 1.88509 1.91423 1.90144 1.94168 1.99641 1.84961 1.92683 1.86426 1.87746 2.02929 2.15008 2.10377 1.98594 1.89556 1.86932 1.95476 1.88974 1.86261 1.93711 1.91463 1.91081 1.92435 1.91389 1.86151 1.96286 1.92062 1.91444 1.88196 1.91771 1.86340 1.93504 1.94297 1.93588 1.89192 1.87114 1.88441 1.92924 2.17827 2.17550 1.94208 1.91857 1.92881 1.91325 1.91422 1.84444 1.92509 1.88608 1.90623 1.90385 1.97171 1.86822 2.17743 2.06818 2.03751 1.91894 1.94669 1.96500 1.87263 1.87383 1.88293 2.16926 2.16639 1.94752 1.92526 1.92848 1.98869 1.85632 1.87825 1.88127 1.92519 1.92887 1.98880 1.85579 1.87914 1.88042 0.78694 2.98498 -1.23297 2.84506 -1.24009 0.82514 -1.34251 0.85553 2.92077 2.89812 -0.23305 0.83502 -2.29615 -1.23506 1.91696 -2.99208 1.10116 -0.90442 -0.91216 -3.10211 1.17550 1.16605 -1.02390 -3.02948 -1.10765 1.00002 3.09874 3.04303 -1.13248 0.96624 0.98310 3.09077 -1.09369 -1.09839 3.05392 1.01680 2.94875 0.81787 -1.21925 0.91248 -1.21840 3.02766 2.98337 -1.22470 0.89497 -1.09405 0.98106 3.10073 0.93401 3.00912 -1.15439 -0.87399 1.22446 -3.01370 2.25747 -1.92727 0.11777 -0.05136 3.10278 3.10109 -0.02796 1.03542 -2.08728 -3.08961 0.07087 -1.04062 2.11986 0.78232 -1.34053 2.91344 2.90752 0.78467 -1.24454 -1.33106 2.82928 0.80006 0.92214 -1.15764 3.09898 -1.19850 3.00490 0.97834 3.06000 0.98021 -1.04635 -1.00245 1.06651 -3.14130 2.12029 -2.09394 -0.01856 0.00735 -3.12887 -3.11274 0.03422 -0.22650 2.90275 1.89944 -1.25449 -2.36605 0.76320 2.14314 -2.09245 0.02852 -1.00324 1.04436 -3.11786 2.15067 -2.08537 0.03486 -0.98615 1.06100 -3.10196</array>
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                     </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">0.000016 0.000003 0.016849 0.002383</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.004208e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 4 7 5 12 16 6 11 8 17 18 9 19 20 10 21 22 23 24 25 10 13 11 26 27 28 29 30 31 32 33 14 15 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.574 1.5428 1.5782 1.5569 1.549 1.546 1.113 1.5234 1.3628 1.5236 1.1024 1.1118 1.5422 1.1078 1.1084 1.5587 1.1098 1.1067 1.1055 1.1049 1.1038 1.5239 1.3723 1.5161 1.1118 1.1089 1.1106 1.1026 1.1009 1.1063 1.1058 1.1051 1.5237 1.524 1.1089 1.1089 1.1006 1.1087 1.109 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">2 2 2 3 3 4 1 1 1 5 5 12 1 1 6 1 1 1 8 8 17 2 2 2 9 9 19 3 3 3 10 10 21 1 1 1 23 23 24 4 4 10 5 5 5 11 11 26 6 6 6 8 8 28 3 3 9 2 2 2 31 31 32 8 8 14 13 13 13 34 34 35 13 13 13 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 4 7 4 7 7 5 12 16 12 16 16 6 11 11 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 23 24 25 24 25 25 10 13 13 11 26 27 26 27 27 8 28 29 28 29 29 9 30 30 31 32 33 32 33 33 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="78">109.9813 108.4702 111.6732 108.0076 109.6774 108.9445 111.25 114.3859 105.975 110.3994 106.8145 107.5706 116.2698 123.1905 120.537 113.786 108.6077 107.1042 111.9993 108.2739 106.7197 110.9883 109.7004 109.4812 110.2569 109.6579 106.6567 112.4637 110.0432 109.6891 107.8283 109.8765 106.7651 110.8697 111.3242 110.9176 108.3992 107.2083 107.9686 110.5374 124.8059 124.6472 111.2728 109.9258 110.5128 109.6213 109.6766 105.6784 110.2994 108.0646 109.2188 109.0823 112.9709 107.0413 124.7577 118.498 116.7407 109.9471 111.537 112.586 107.2935 107.3626 107.8839 124.2894 124.1251 111.5849 110.3091 110.4939 113.9434 106.3591 107.6155 107.7888 110.3052 110.5159 113.9497 106.3291 107.667 107.7403</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="112">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">3 3 3 4 4 4 7 7 7 2 2 4 4 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 4 4 4 1 1 1 12 12 12 16 16 16 1 1 1 5 5 5 16 16 16 1 1 1 11 11 11 1 1 6 6 1 1 17 17 18 18 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 13 13 13 4 4 10 10 5 5 26 26 27 27 8 8 8 15 15 15 8 8 8 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 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 8 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 11 11 11 11 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="112">5 12 16 5 12 16 5 12 16 6 11 6 11 6 11 8 17 18 8 17 18 8 17 18 23 24 25 23 24 25 23 24 25 9 19 20 9 19 20 9 19 20 31 32 33 31 32 33 31 32 33 10 21 22 10 21 22 9 30 9 30 10 13 10 13 10 13 11 26 27 11 26 27 11 26 27 8 28 29 8 28 29 8 28 29 6 28 29 6 28 29 14 15 14 15 3 30 3 30 3 30 34 35 36 34 35 36 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="112">45.0886 171.0268 -70.6439 163.0098 -71.052 47.2773 -76.9199 49.0183 167.3476 166.05 -13.3527 47.8429 -131.5598 -70.7636 109.8337 -171.4333 63.0918 -51.8193 -52.2631 -177.738 67.3509 66.8098 -58.6652 -173.5762 -63.4639 57.2969 177.5446 174.3529 -64.8863 55.3614 56.3274 177.0883 -62.6641 -62.933 174.977 58.2583 168.9507 46.8606 -69.858 52.281 -69.809 173.4724 170.9347 -70.1703 51.2781 -62.6844 56.2106 177.659 53.5147 172.4097 -66.1419 -50.0762 70.1562 -172.6722 129.3435 -110.4242 6.7475 -2.9425 177.7761 177.6794 -1.602 59.3254 -119.5924 -177.0215 4.0607 -59.6233 121.4589 44.8236 -76.8068 166.9276 166.5889 44.9585 -71.3071 -76.2638 162.1058 45.8402 52.8349 -66.3282 177.5582 -68.6688 172.1681 56.0545 175.3252 56.1622 -59.9515 -57.436 61.1064 -179.9832 121.4839 -119.9737 -1.0633 0.421 -179.2711 -178.3471 1.9608 -12.9774 166.3154 108.8301 -71.8771 -135.5645 43.7283 122.7926 -119.8883 1.634 -57.4815 59.8376 -178.6402 123.224 -119.4827 1.9971 -56.5024 60.7909</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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>
               </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="C"
                                 id="a1"
                                 x3="0.6717"
                                 y3="-0.3597"
                                 z3="0.1703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.9225"
                                 y3="-1.1021"
                                 z3="-0.4350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.8862" y3="1.1648" z3="0.1566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.5738"
                                 y3="-0.7105"
                                 z3="-0.7035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.2397"
                                 y3="-0.5130"
                                 z3="0.0931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.3345"
                                 y3="2.0336"
                                 z3="0.3879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.4129"
                                 y3="-0.7979"
                                 z3="1.6326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7698"
                                 y3="0.1628"
                                 z3="-0.4121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3591"
                                 y3="0.9671"
                                 z3="-0.2556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.5010"
                                 y3="1.6391"
                                 z3="-0.5170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0888"
                                 y3="1.7296"
                                 z3="-0.0525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.9244"
                                 y3="-2.6221"
                                 z3="-0.2314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.9687"
                                 y3="-0.3344"
                                 z3="-0.0767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2163"
                                 y3="-1.8108"
                                 z3="0.0226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.1411"
                                 y3="0.5534"
                                 z3="0.2206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.9178"
                                 y3="-0.9368"
                                 z3="-1.5230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.7972"
                                 y3="-1.7763"
                                 z3="-0.6108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.3255"
                                 y3="-0.5603"
                                 z3="-1.7642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.0971"
                                 y3="-1.0471"
                                 z3="-0.3348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.3070"
                                 y3="-0.6436"
                                 z3="1.1800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.6369"
                                 y3="1.9533"
                                 z3="1.4395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.1025"
                                 y3="3.0923"
                                 z3="0.2170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.1699"
                                 y3="-1.8638"
                                 z3="1.6954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.2838"
                                 y3="-0.6133"
                                 z3="2.2705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.4307"
                                 y3="-0.2637"
                                 z3="2.0831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.6620"
                                 y3="1.0765"
                                 z3="-1.3039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.1532"
                                 y3="1.4137"
                                 z3="0.3535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.2555"
                                 y3="1.8765"
                                 z3="-1.5605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.3549"
                                 y3="2.2683"
                                 z3="-0.2537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.1774"
                                 y3="2.8131"
                                 z3="-0.0722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.7590"
                                 y3="-3.0755"
                                 z3="-0.7780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.0446"
                                 y3="-2.8920"
                                 z3="0.8224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.0068"
                                 y3="-3.0839"
                                 z3="-0.6055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.2012"
                                 y3="-2.0252"
                                 z3="0.4513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.1848"
                                 y3="-2.2772"
                                 z3="-0.9675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.4902"
                                 y3="-2.2968"
                                 z3="0.6825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.0818"
                                 y3="-0.0076"
                                 z3="0.1918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.0492"
                                 y3="0.9907"
                                 z3="1.2199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.2551"
                                 y3="1.3499"
                                 z3="-0.5213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,7,9,5,11,10,6,4,13,2,8,3,1/E:(1,2)/CRV:7.3,11.3,13.3,14.3/rA:39CCC3CCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;s4;s5;s6s8;s3s9;s2;s8;s13;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.575451 0.000000 1.539577 2.561785 0.000000 1.561364 2.541054 2.527473 0.000000 2.573730 1.536536 2.891022 3.900815 0.000000 2.605316 3.950168 1.516055 2.962854 4.398521 0.000000 1.548327 2.578061 2.500956 2.537435 3.231412 3.182024 0.000000 2.563809 3.903021 2.895127 1.509299 5.080061 2.489976 3.141325 0.000000 3.027195 2.525390 2.514802 4.299146 1.525301 3.897973 3.919263 5.193939 0.000000 3.031206 4.386485 2.525356 2.532805 5.241946 1.528135 3.771308 1.504234 4.913297 0.000000 2.534361 2.862252 1.344979 3.669786 2.524881 2.481683 3.469360 4.180068 1.495432 3.620858 0.000000 2.617074 1.533576 3.945759 3.180896 2.506714 5.211689 3.014438 4.629842 3.865399 5.474738 4.358477 0.000000 3.648858 4.964029 4.142739 2.503972 6.213289 3.572434 3.817297 1.340545 6.462736 2.498542 5.462507 5.403696 0.000000 4.152596 5.207583 5.069779 2.953081 6.585529 4.818467 4.097458 2.485241 7.143529 3.890403 6.378413 5.210520 1.500308 0.000000 4.898911 6.319631 5.064746 3.895771 7.458530 4.087687 4.955671 2.485144 7.526680 2.948377 6.345840 6.861370 1.500366 2.546350 0.000000 2.180155 1.100495 2.881315 2.632653 2.130447 4.188994 3.498832 4.005198 2.703421 4.397214 3.049803 2.123325 5.131525 5.432471 6.478511 0.000000 2.185072 2.807529 3.474595 1.092900 4.288119 3.965707 2.730284 2.178426 4.992719 3.488422 4.575154 2.875140 2.660780 2.500886 4.159374 2.984643 0.000000 2.185621 2.667175 2.851957 1.099681 4.020255 3.370450 3.484241 2.106431 4.264399 2.788309 3.741979 3.415047 3.144073 3.621205 4.442810 2.287428 1.741117 0.000000 3.530016 2.177602 3.929867 4.697504 1.097040 5.445373 4.184028 5.990855 2.146606 6.211891 3.438463 2.685506 7.106341 7.361847 8.410589 2.484619 4.956015 4.673280 0.000000 2.836353 2.176072 3.190287 4.314239 1.096785 4.588610 2.933338 5.381353 2.158244 5.586358 2.938562 2.796086 6.407754 6.727211 7.604436 3.053204 4.618921 4.676570 1.755474 0.000000 2.945042 4.404514 2.141821 3.419395 4.787845 1.097158 2.951012 2.813854 4.451289 2.161778 3.115373 5.503313 3.601350 4.778008 3.965458 4.863700 4.259031 4.083975 5.878886 4.729226 0.000000 3.538060 4.703054 2.167125 3.940905 4.917707 1.097213 4.171716 3.428940 4.089315 2.146241 2.594490 6.079782 4.477012 5.811534 4.770358 4.831445 4.987096 4.161294 5.922479 5.148690 1.754255 0.000000 2.200011 2.861887 3.471802 2.763677 3.716947 4.141703 1.095051 3.508718 4.689498 4.467318 4.432816 2.714009 3.915382 3.777224 5.157772 3.777907 2.502298 3.730062 4.495733 3.405278 3.909816 5.179073 0.000000 2.202231 2.822515 2.790752 3.507820 2.928596 3.628933 1.095199 4.138012 3.631214 4.538565 3.396106 3.271872 4.865274 5.170876 5.915473 3.859696 3.739655 4.344129 3.858812 2.298575 3.311659 4.457596 1.770668 0.000000 2.209820 3.547012 2.736099 2.825818 4.182593 2.856667 1.095436 2.863759 4.620278 3.395101 3.857708 4.057765 3.333343 3.794568 4.231268 4.355740 3.111170 3.860150 5.192391 3.863977 2.317721 3.853931 1.752527 1.759787 0.000000 3.630128 2.920128 3.137821 4.636362 2.157882 4.444124 4.763723 5.579839 1.096654 5.252837 2.113646 4.224826 6.889328 7.576748 7.967817 2.672754 5.338850 4.334876 2.374478 3.042126 5.174511 4.532995 5.462227 4.613848 5.478877 0.000000 3.911439 3.453550 3.282379 5.289046 2.148130 4.530443 4.529582 6.101870 1.095924 5.725256 2.127528 4.647294 7.345909 8.050865 8.339856 3.747415 5.967615 5.332924 2.555864 2.373108 4.941217 4.576823 5.330045 4.002134 5.178545 1.761237 0.000000 3.422040 4.498721 2.835812 2.809223 5.352656 2.160829 4.486854 2.126051 4.881015 1.097962 3.671510 5.667069 3.166196 4.466220 3.640000 4.240978 3.801962 2.616178 6.220941 5.888773 3.064076 2.442762 5.159699 5.227209 4.305412 4.988752 5.756007 0.000000 4.030691 5.448726 3.448302 3.499698 6.257432 2.132780 4.540972 2.191019 5.860283 1.092870 4.480753 6.498378 2.679949 4.178206 2.521181 5.489968 4.348878 3.794872 7.254430 6.526237 2.432627 2.444144 5.219948 5.283497 3.946417 6.223053 6.591995 1.752117 0.000000 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3.217894 2.127399 6.612088 8.297449 7.712682 6.881371 3.512856 3.807951 4.226396 1.742054 1.789748 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0641120 0.4239677 0.3360281</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-9.87940 -9.87751 -9.87723 -9.87646 -9.87615 -9.87464 -9.87295 -9.87292 -9.86989 -9.86857 -0.77398 -0.73999 -0.70617 -0.69636 -0.66417 -0.64584 -0.62184 -0.61095 -0.58725 -0.56046 -0.54510 -0.50756 -0.50130 -0.45142 -0.42787 -0.41824 -0.40847 -0.39830 -0.39091 -0.38250 -0.37570 -0.36853 -0.35954 -0.35419 -0.34797 -0.34173 -0.34122 -0.33059 -0.32269 -0.31736 -0.31142 -0.30693 -0.30316 -0.29288 -0.28805 -0.28565 -0.26585 -0.26455 -0.24610 -0.23671 -0.19492 -0.17698</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.00076 0.01257 0.07949 0.09467 0.09852 0.10585 0.10909 0.11775 0.12129 0.12520 0.13329 0.13743 0.14043 0.14370 0.14863 0.15600 0.15861 0.16179 0.16288 0.16841 0.17125 0.17845 0.18234 0.18275 0.18850 0.19369 0.20062 0.20577 0.21323 0.22204 0.22323 0.22918 0.23114 0.24102 0.24420 0.25065 0.25654 0.26124 0.26746 0.27518 0.28613 0.29259 0.30735 0.31362 0.32331 0.32842 0.33486 0.33669 0.35042 0.35793 0.36280 0.36923 0.37998 0.38839 0.39530 0.40045 0.40444 0.41705 0.42296 0.43344 0.43584 0.44693 0.45149 0.46639 0.47486 0.48923 0.49039 0.51570 0.52319 0.53807 0.54908 0.56132 0.56319 0.57191 0.57746 0.59028 0.59573 0.63294 0.64202 0.66728 0.67234 0.67912 0.71225 0.74045 0.76080 0.83949 0.85696 0.87386 0.89545 0.90867 0.94271 0.96324 0.97234 0.98635 0.99911 1.00706 1.01905 1.03282 1.04401 1.07260 1.07639 1.08071 1.10249 1.10409 1.11678 1.12839 1.14276 1.15514 1.16835 1.17483 1.18744 1.20043 1.21225 1.22262 1.23532 1.25562 1.28369 1.30197 1.33801 1.34877 1.35473 1.38995 1.45914 1.47340 1.50134 1.56758 22.40353 22.49755 22.58956 22.60968 22.63550 22.65433 22.65655 22.66470 22.68769 22.69999 22.70432 22.73901 22.77794 22.79892 22.82542</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="198">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|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="198">-9.90315 -9.88723 -9.88443 -9.88345 -9.88029 -9.87940 -9.87751 -9.87723 -9.87646 -9.87615 -9.87464 -9.87295 -9.87292 -9.86989 -9.86857 -0.77398 -0.73999 -0.70617 -0.69636 -0.66417 -0.64584 -0.62184 -0.61095 -0.58725 -0.56046 -0.54510 -0.50756 -0.50130 -0.45142 -0.42787 -0.41824 -0.40847 -0.39830 -0.39091 -0.38250 -0.37570 -0.36853 -0.35954 -0.35419 -0.34797 -0.34173 -0.34122 -0.33059 -0.32269 -0.31736 -0.31142 -0.30693 -0.30316 -0.29288 -0.28805 -0.28565 -0.26585 -0.26455 -0.24610 -0.23671 -0.19492 -0.17698 -0.00076 0.01257 0.07949 0.09467 0.09852 0.10585 0.10909 0.11775 0.12129 0.12520 0.13329 0.13743 0.14043 0.14370 0.14863 0.15600 0.15861 0.16179 0.16288 0.16841 0.17125 0.17845 0.18234 0.18275 0.18850 0.19369 0.20062 0.20577 0.21323 0.22204 0.22323 0.22918 0.23114 0.24102 0.24420 0.25065 0.25654 0.26124 0.26746 0.27518 0.28613 0.29259 0.30735 0.31362 0.32331 0.32842 0.33486 0.33669 0.35042 0.35793 0.36280 0.36923 0.37998 0.38839 0.39530 0.40045 0.40444 0.41705 0.42296 0.43344 0.43584 0.44693 0.45149 0.46639 0.47486 0.48923 0.49039 0.51570 0.52319 0.53807 0.54908 0.56132 0.56319 0.57191 0.57746 0.59028 0.59573 0.63294 0.64202 0.66728 0.67234 0.67912 0.71225 0.74045 0.76080 0.83949 0.85696 0.87386 0.89545 0.90867 0.94271 0.96324 0.97234 0.98635 0.99911 1.00706 1.01905 1.03282 1.04401 1.07260 1.07639 1.08071 1.10249 1.10409 1.11678 1.12839 1.14276 1.15514 1.16835 1.17483 1.18744 1.20043 1.21225 1.22262 1.23532 1.25562 1.28369 1.30197 1.33801 1.34877 1.35473 1.38995 1.45914 1.47340 1.50134 1.56758 22.40353 22.49755 22.58956 22.60968 22.63550 22.65433 22.65655 22.66470 22.68769 22.69999 22.70432 22.73901 22.77794 22.79892 22.82542</array>
                     <matrix cols="198"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  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">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.1454</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-91.0339 -92.5308 -94.5310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3364 -1.2853 0.1697</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6647 0.1677 -1.8324 -0.3364 -1.2853 0.1697</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">6.0383 23.5511 -6.6880 -0.7070 4.5148 -1.1969 3.9260 3.6328 -3.1099 0.2287</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3196.7515 -1270.7015 -364.9507 33.2566 -6.1453 23.4737 1.8518 5.9586 4.1379 -747.3106 -606.0628 -275.2038 3.0904 3.1135 -1.8600</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>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.958053"
                                 y3="-1.08979"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="0.930211"
                                 y3="1.186052"
                                 z3="0.125381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-0.537991"
                                 y3="-0.664361"
                                 z3="-0.767171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a5"
                                 x3="3.268482"
                                 y3="-0.502245"
                                 z3="0.175186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a6"
                                 x3="-0.300028"
                                 y3="2.061982"
                                 z3="0.325375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                              <property dictRef="g:atomicType">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.265489"
                                 y3="-1.84364"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 x3="-0.228227"
                                 y3="-0.444818"
                                 z3="-1.812105">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a19"
                                 x3="4.132177"
                                 y3="-1.105197"
                                 z3="-0.167883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a20"
                                 x3="3.248739"
                                 y3="-0.575967"
                                 z3="1.280941">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a21"
                                 x3="-0.651774"
                                 y3="1.989721"
                                 z3="1.375509">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a22"
                                 x3="-0.035507"
                                 y3="3.122115"
                                 z3="0.149556">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 id="a23"
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                                 y3="-1.855821"
                                 z3="1.64749">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a24"
                                 x3="1.225587"
                                 y3="-0.621201"
                                 z3="2.290672">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-0.493243"
                                 y3="-0.218853"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="3.786579"
                                 y3="1.026662"
                                 z3="-1.300416">
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                              </property>
                           </atom>
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                                 y3="1.451518"
                                 z3="0.354853">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-2.354917"
                                 y3="2.286805"
                                 z3="-0.384289">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a30"
                                 x3="2.226671"
                                 y3="2.845684"
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                                 y3="-3.076533"
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                                 y3="-2.044979"
                                 z3="1.147637">
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                              </property>
                           </atom>
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                                 id="a35"
                                 x3="-4.075401"
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                                 x3="-2.390706"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 id="a37"
                                 x3="-5.070813"
                                 y3="0.162168"
                                 z3="-0.409208">
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                           </atom>
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                                 id="a38"
                                 x3="-4.552548"
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                                 z3="1.279322">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a39"
                                 x3="-4.078434"
                                 y3="1.564023"
                                 z3="0.072009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,7,9,5,11,10,6,4,13,2,8,3,1/E:(1,2)/CRV:7.3,11.3,13.3,14.3/rA:39CCC3CCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;s4;s5;s6s8;s3s9;s2;s8;s13;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.574033 0.000000 1.542790 2.552923 0.000000 1.578189 2.557783 2.525132 0.000000 2.577629 1.548956 2.884500 3.924736 0.000000 2.604113 3.945417 1.523397 2.946732 4.396827 0.000000 1.556883 2.590661 2.534102 2.551459 3.252431 3.195346 0.000000 2.598414 3.941160 2.952892 1.523628 5.129231 2.529802 3.126549 0.000000 3.072744 2.547343 2.551814 4.338542 1.542220 3.942881 4.003147 5.291054 0.000000 3.046480 4.402061 2.562181 2.504576 5.272964 1.558674 3.776764 1.523920 4.987576 0.000000 2.557217 2.862897 1.362799 3.678926 2.524626 2.507519 3.535185 4.256254 1.516129 3.674260 0.000000 2.622465 1.546041 3.952661 3.195539 2.541446 5.215781 3.028719 4.641067 3.903806 5.479431 4.380164 0.000000 3.691331 5.011909 4.215476 2.567369 6.263044 3.637072 3.776263 1.372255 6.572368 2.565777 5.556314 5.413719 0.000000 4.238122 5.303461 5.175229 3.100368 6.670492 4.908271 4.068900 2.561370 7.286972 3.987894 6.504780 5.259851 1.523689 0.000000 4.989242 6.411224 5.203086 3.987933 7.557689 4.230517 4.960033 2.559682 7.700409 3.093894 6.509792 6.905191 1.523966 2.520430 0.000000 2.163514 1.113044 2.831106 2.622660 2.153040 4.144332 3.505450 4.031204 2.683995 4.376424 2.996121 2.160571 5.189192 5.563079 6.576216 0.000000 2.194606 2.794079 3.478636 1.102411 4.290770 3.973433 2.755177 2.189781 5.013446 3.478726 4.581590 2.849934 2.722940 2.661796 4.244952 2.949463 0.000000 2.181468 2.678662 2.784882 1.111773 4.022387 3.295152 3.495487 2.149367 4.238754 2.724023 3.670451 3.454313 3.267632 3.860618 4.582930 2.264376 1.776668 0.000000 3.535910 2.187091 3.948216 4.729053 1.107797 5.469805 4.179382 6.051865 2.188311 6.268832 3.473114 2.679313 7.160416 7.439899 8.515665 2.548151 4.944528 4.706664 0.000000 2.797617 2.184699 3.132986 4.306031 1.108386 4.523896 2.909451 5.368917 2.181065 5.557329 2.908986 2.861499 6.384368 6.737667 7.620711 3.075627 4.611992 4.655473 1.777537 0.000000 2.951649 4.411967 2.170571 3.412942 4.797820 1.109832 2.964659 2.819851 4.522217 2.172659 3.171622 5.519319 3.611030 4.807201 4.042314 4.838485 4.283616 4.033268 5.903114 4.669657 0.000000 3.537080 4.692778 2.163686 3.928139 4.904385 1.106691 4.191807 3.487213 4.111145 2.197087 2.595307 6.082482 4.567912 5.923895 4.950679 4.775735 4.995503 4.075324 5.944789 5.073669 1.779062 0.000000 2.207315 2.875355 3.502253 2.766236 3.750297 4.153791 1.105482 3.463959 4.774117 4.454716 4.496764 2.722500 3.833189 3.693358 5.113794 3.789141 2.510154 3.750310 4.488880 3.422337 3.926993 5.200090 0.000000 2.212655 2.832619 2.835824 3.530223 2.943272 3.659149 1.104921 4.143219 3.726761 4.567596 3.480352 3.284427 4.834910 5.136881 5.930406 3.871594 3.765061 4.356313 3.837578 2.261580 3.343490 4.493012 1.792769 0.000000 2.206675 3.553714 2.752076 2.818828 4.197499 2.845577 1.103822 2.809321 4.694628 3.365849 3.909538 4.076593 3.251866 3.732256 4.195753 4.344220 3.140774 3.843784 5.191231 3.830154 2.304993 3.854181 1.778350 1.786555 0.000000 3.681075 2.936718 3.196427 4.673951 2.187095 4.518345 4.845919 5.695252 1.111841 5.350929 2.160314 4.238556 7.024065 7.744695 8.173789 2.644829 5.340466 4.306478 2.438625 3.085627 5.271341 4.593657 5.533490 4.708508 5.555711 0.000000 3.981163 3.503521 3.335185 5.350787 2.192429 4.587806 4.652851 6.214508 1.108930 5.811860 2.158839 4.724954 7.469450 8.206720 8.527111 3.752708 6.020394 5.321506 2.612125 2.442259 5.032720 4.601297 5.462560 4.143887 5.293197 1.769830 0.000000 3.411627 4.483810 2.842368 2.748438 5.359481 2.176332 4.478498 2.159245 4.919616 1.110585 3.689619 5.639075 3.267056 4.599588 3.830565 4.182221 3.749032 2.496436 6.263485 5.845275 3.077612 2.483847 5.129117 5.243320 4.271015 5.051161 5.803800 0.000000 4.061778 5.477548 3.501926 3.486717 6.301939 2.185575 4.564645 2.202195 5.949942 1.102631 4.550869 6.516512 2.736828 4.259264 2.668381 5.479034 4.357901 3.744761 7.323585 6.509179 2.466950 2.522379 5.224584 5.332160 3.937627 6.336026 6.695359 1.779590 0.000000 3.544929 3.954165 2.121509 4.513179 3.519603 2.684485 4.437204 4.831695 2.238882 3.925318 1.100878 5.478593 6.119964 7.226004 6.878974 3.982872 5.498694 4.436310 4.386546 3.839951 3.359609 2.296181 5.459511 4.345666 4.625727 2.666504 2.502157 3.863365 4.622508 0.000000 3.564125 2.186553 4.737496 4.091735 2.805644 6.091981 4.094355 5.590835 4.154946 6.361556 4.925705 1.106260 6.402157 6.214667 7.907753 2.449530 3.746119 4.120720 2.491491 3.287248 6.485883 6.874409 3.806136 4.226040 5.158973 4.276498 4.913033 6.384578 7.429799 5.995228 0.000000 2.980330 2.206373 4.301652 3.782408 2.777442 5.518394 2.813698 5.072904 4.262585 5.941572 4.746360 1.105753 5.716869 5.466638 7.155614 3.095544 3.398700 4.277341 2.934833 2.656533 5.614708 6.414824 2.356214 2.824717 3.878097 4.805127 4.904933 6.273023 6.917290 5.835812 1.781507 0.000000 2.851757 2.218958 4.321189 2.859127 3.522915 5.374032 3.235218 4.260154 4.749082 5.331727 4.989118 1.105070 4.843294 4.481212 6.362754 2.571186 2.182399 3.148562 3.736005 3.852740 5.672645 6.324621 2.692777 3.786384 4.135330 5.019731 5.658242 5.493984 6.321715 6.067620 1.781746 1.787276 0.000000 4.747406 5.870998 5.675712 3.884343 7.128414 5.346353 4.209421 3.291730 7.810359 4.615052 7.019546 5.742681 2.173524 1.108912 2.757213 6.295670 3.446380 4.779449 7.921624 7.027990 5.015698 6.368915 3.756886 5.180705 3.725877 8.386035 8.647809 5.386172 4.766388 7.730990 6.745123 5.742921 5.029133 0.000000 5.163580 6.132168 6.068113 3.851447 7.567976 5.743587 5.139120 3.278298 8.159024 4.620400 7.377002 6.027698 2.175849 1.108880 2.778743 6.252070 3.366422 4.398667 8.286366 7.720199 5.728938 6.699224 4.732138 6.217889 4.828191 8.520407 9.124138 5.078409 4.784527 8.068567 6.896513 6.325444 5.140964 1.775381 0.000000 3.767368 4.580327 4.955012 2.692230 6.001735 5.021082 3.649297 2.746580 6.786608 4.269132 6.211893 4.321035 2.212241 1.100576 3.503682 4.862615 1.923513 3.450024 6.668360 6.104189 5.013138 6.086825 3.083626 4.700970 3.614760 7.213287 7.729229 4.779332 4.784255 7.053892 5.231626 4.549591 3.466517 1.783152 1.785098 0.000000 5.816618 7.139493 6.111170 4.621446 8.386107 5.187416 5.878480 3.292540 8.556869 3.889695 7.403975 7.533053 2.173590 2.749491 1.108742 7.202002 4.743251 5.078109 9.292979 8.521525 5.104220 5.867520 5.915898 6.895482 5.194258 8.943992 9.437463 4.418940 3.448302 7.780235 8.484464 7.851873 6.870246 3.064678 2.544170 3.783940 0.000000 5.408942 6.874899 5.666684 4.616238 7.943157 4.686773 5.056317 3.275122 8.166894 3.833083 6.987348 7.278434 2.176480 2.786857 1.109024 7.195201 4.782336 5.373041 8.921986 7.854650 4.237130 5.425032 5.153378 5.943892 4.163005 8.756155 8.917648 4.717249 3.375616 7.364396 8.331443 7.366487 6.767202 2.561408 3.152296 3.801985 1.775012 0.000000 5.140383 6.611324 5.023169 4.266692 7.632646 3.819490 5.258512 2.743952 7.554415 2.684144 6.237045 7.325897 2.212659 3.503584 1.100698 6.712861 4.767885 4.733859 8.636921 7.728424 3.690844 4.333465 5.621660 6.150635 4.450936 8.001921 8.330882 3.382448 1.923832 6.437245 8.313111 7.622157 6.899822 3.793356 3.791833 4.390206 1.783699 1.784761 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0531193 0.4118382 0.3279131</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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 9591 NPrTT= 47358 LenC2= 9066 LenP2D= 30293.</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= 198 RedAO= T EigKep= 9.29D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 196 196 196 196 196 MxSgAt= 39 MxSgA2= 39.</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">-584.720268326973</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-584.851122969277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130854642304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.121384711003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.270261741726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.118618107874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002766603129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.131169045267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012550937392</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.131816647102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000647601835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.131830529866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013882764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.131832703010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002173144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.132268788554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000436085544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.132269390781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000602228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.132269330405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000060377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.132269492813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000162408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.132269505418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.132269505635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.132269505771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.132269505790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-585.132269506</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.826303562993e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.491244417043e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.256400611674e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   402653184 MDV=   208440018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440018 LenY=   208400373</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=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.69557953e-02 -5.29977829e-02 -1.31896323e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005322033 -0.000722694 -0.001668781</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002051090 -0.000130671 0.005999458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009558631 -0.003408307 -0.001460065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000615633 0.006852458 -0.002236902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002013863 0.001710515 -0.000988123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008840654 0.000543466 -0.000339552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001171445 -0.001478503 0.001167646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011529328 0.003117846 -0.001515025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004018749 0.000573113 0.000640375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652711 -0.000414186 -0.001099852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007324101 0.000938003 0.000539780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002323797 0.000187865 -0.000536205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014682342 -0.005376167 0.003604402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004414542 -0.006746748 0.005850275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010217508 0.000523821 -0.003698815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715003 0.004582708 -0.006890880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002744522 -0.005308297 0.003222368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006627107 0.002005672 -0.007248596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004229788 -0.005584347 -0.002552103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001101976 -0.001265513 0.007373648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005196912 -0.001211131 0.006865543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005320279 0.005418793 -0.000022328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000999701 -0.007193928 -0.000528415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005922825 0.001113777 0.002672379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005046777 0.004332929 0.000136610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005280316 0.001224198 -0.008396853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007177615 0.005145111 0.002180542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004770660 0.003116769 -0.007360550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007975708 0.000140356 0.001035691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947403 0.008914728 -0.000048534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005305527 -0.002227378 -0.003551524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000193221 -0.001965438 0.006650434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006746469 -0.004499071 -0.001486681</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005881586 -0.000616755 0.001236501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001568303 -0.006776073 -0.005321255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005628067 -0.006077621 0.000737126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004829733 -0.003819298 0.001738529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001806699 0.006381482 0.006505080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000302033 0.007998517 -0.001205350</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014682342</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004698440</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">-585.143216473181</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143237567725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021094544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143237565922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000001804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143237574868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143237576807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143237577108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143237577145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-585.143237577</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.818021770204e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.468797670631e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.245622710449e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   402653184 MDV=   208440018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440018 LenY=   208400373</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=  19701 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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="198">-9.905460 -9.896922 -9.891263 -9.890159 -9.889726 -9.887206 -9.886365 -9.885466 -9.883106 -9.881722 -9.881579 -9.880412 -9.880363 -9.875076 -9.871465 -0.769664 -0.733049 -0.701440 -0.692341 -0.659468 -0.643744 -0.616543 -0.607561 -0.585683 -0.559329 -0.543770 -0.508486 -0.498354 -0.448687 -0.427979 -0.417194 -0.406943 -0.397256 -0.387069 -0.378334 -0.372265 -0.368557 -0.358945 -0.353254 -0.345975 -0.339174 -0.329693 -0.327942 -0.322072 -0.315850 -0.315293 -0.308460 -0.303036 -0.293310 -0.290229 -0.288144 -0.268123 -0.263241 -0.249679 -0.237590 -0.197268 -0.180176 -0.006377 0.008001 0.076658 0.091773 0.097701 0.101579 0.106219 0.111475 0.118281 0.121763 0.128648 0.134299 0.135149 0.140124 0.142563 0.149868 0.154955 0.157137 0.163612 0.167330 0.168306 0.175677 0.178719 0.180637 0.191494 0.194180 0.196116 0.199425 0.210877 0.216829 0.217287 0.221556 0.224853 0.230146 0.234848 0.240976 0.250434 0.251183 0.259447 0.263243 0.284974 0.287348 0.302548 0.305035 0.314315 0.326819 0.332380 0.335317 0.337827 0.350119 0.357274 0.364526 0.372298 0.375776 0.383727 0.393072 0.398492 0.400164 0.405891 0.421945 0.428000 0.444240 0.445872 0.460232 0.464270 0.473220 0.493863 0.508651 0.516886 0.528361 0.539752 0.548575 0.554680 0.566795 0.568668 0.583234 0.593307 0.612399 0.630663 0.643461 0.665682 0.673592 0.709614 0.739680 0.774902 0.826651 0.843591 0.864402 0.887280 0.895062 0.939768 0.948940 0.968591 0.977715 0.987117 1.000800 1.006537 1.017378 1.036155 1.039301 1.072575 1.075314 1.083140 1.104860 1.111269 1.115333 1.131897 1.141587 1.156244 1.167980 1.179511 1.186642 1.197311 1.226830 1.236312 1.275571 1.283760 1.316618 1.322605 1.334875 1.356150 1.372622 1.428895 1.460980 1.485070 1.562800 22.397945 22.490651 22.583904 22.602429 22.617357 22.634949 22.655311 22.664395 22.673827 22.687661 22.695352 22.730933 22.764868 22.784792 22.809655</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5618.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T18:56:11.000+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">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.262757 -0.034035 0.486091 -0.707227 -0.489669 -0.651873 -0.829293 0.439443 -0.437840 -0.580767 -0.478228 -0.797021 0.108787 -0.825820 -0.816225 0.203807 0.245171 0.217929 0.203068 0.209715 0.224124 0.227666 0.225332 0.229708 0.235533 0.213975 0.210373 0.214666 0.232931 0.220400 0.216635 0.225358 0.224958 0.219675 0.234851 0.232443 0.219343 0.232309 0.230950</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  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="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">0.245090 -0.020353 0.475817 -0.672228 -0.475285 -0.625384 -0.800194 0.372249 -0.437692 -0.566811 -0.453284 -0.789763 0.151200 -0.783822 -0.780727 0.195189 0.216634 0.207633 0.198077 0.203336 0.218597 0.220980 0.221683 0.221831 0.230978 0.209233 0.208353 0.208054 0.215202 0.209090 0.214080 0.222378 0.218621 0.215861 0.217791 0.227291 0.216871 0.217677 0.225747</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">-4.61323586e-02 -6.75472494e-02 1.34060349e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1173 -0.1717 0.0341</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2107</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.4387 -92.6262 -95.4357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0397 -1.7290 -0.0865</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.3949 0.2073 -2.6022 -0.0397 -1.7290 -0.0865</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.9070 22.2566 -3.9981 -0.9580 3.8515 -0.5801 2.8223 3.0495 -2.7931 0.0771</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3288.1523 -1278.1944 -372.8335 16.6364 0.5833 3.2711 15.4383 1.7347 13.4779 -765.5618 -620.2509 -282.7857 10.4871 2.7232 -4.5675</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">-585.1432376</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.327E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.796E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.7805147,0.1541288,-1.9346434,-0.0295424,-1.2854341,-0.0642912</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0461324 -0.0675472 0.013406</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="0.69610128"
                        y3="-0.33845667"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004749 0.000002502 -0.000000850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000003300 -0.000013558 -0.000003588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000117 -0.000000652 0.000018318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000000463 0.000003087 -0.000000740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000008131 0.000002132 -0.000002729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013361 -0.000004358 -0.000006801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010157 -0.000015752 0.000004772</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000011363 0.000013421 0.000016313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003910 0.000000506 0.000009262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000018543 0.000015500 0.000015092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001750 0.000004843 0.000016553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004767 0.000009193 -0.000016624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000003609 0.000000469 -0.000027465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001428 0.000005179 -0.000020380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006555 0.000002480 -0.000007854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000832 0.000010534 0.000000951</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002418 -0.000008499 0.000013083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001229 0.000001096 0.000018261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000187 -0.000006591 -0.000009822</array>
                     </property>
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                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004543 -0.000012124 -0.000003686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002815 -0.000011726 -0.000003076</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000000816 -0.000001577 0.000017680</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.30" size="3">0.000000615 0.000004519 -0.000011830</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006778 -0.000007576 -0.000000562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000001253 -0.000010613 0.000000368</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002378 0.000000353 0.000006141</array>
                     </property>
                  </atom>
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                        id="a2"
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                        y3="-1.08978981"
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                        y3="0.16216838"
                        z3="-0.40920766"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.55254761"
                        y3="0.3380611"
                        z3="1.2793218"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.07843379"
                        y3="1.56402342"
                        z3="0.07200941"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,7,9,5,11,10,6,4,13,2,8,3,1/E:(1,2)/CRV:7.3,11.3,13.3,14.3/rA:39CCC3CCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;s4;s5;s6s8;s3s9;s2;s8;s13;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103501</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="C"
                        id="a1"
                        x3="0.6961"
                        y3="-0.33846"
                        z3="0.16099"/>
                  <atom elementType="C"
                        id="a2"
                        x3="1.95805"
                        y3="-1.08979"
                        z3="-0.40519"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.93021"
                        y3="1.18605"
                        z3="0.12538"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.53799"
                        y3="-0.66436"
                        z3="-0.76717"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.26848"
                        y3="-0.50225"
                        z3="0.17519"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.30003"
                        y3="2.06198"
                        z3="0.32538"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.36613"
                        y3="-0.78433"
                        z3="1.61571"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.77856"
                        y3="0.16248"
                        z3="-0.4529"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.44609"
                        y3="0.97141"
                        z3="-0.24344"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.48203"
                        y3="1.64969"
                        z3="-0.60325"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.15395"
                        y3="1.74823"
                        z3="-0.08352"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.92543"
                        y3="-2.62395"
                        z3="-0.21666"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.98825"
                        y3="-0.35654"
                        z3="-0.06514"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.26549"
                        y3="-1.84364"
                        z3="0.11733"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.22431"
                        y3="0.48456"
                        z3="0.23017"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.97064"
                        y3="-0.88591"
                        z3="-1.49933"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.73967"
                        y3="-1.7470"
                        z3="-0.71699"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.22823"
                        y3="-0.44482"
                        z3="-1.81211"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.13218"
                        y3="-1.1052"
                        z3="-0.16788"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.24874"
                        y3="-0.57597"
                        z3="1.28094"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.65177"
                        y3="1.98972"
                        z3="1.37551"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.03551"
                        y3="3.12211"
                        z3="0.14956"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.09596"
                        y3="-1.85582"
                        z3="1.64749"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.22559"
                        y3="-0.6212"
                        z3="2.29067"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.49324"
                        y3="-0.21885"
                        z3="2.01587"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.78658"
                        y3="1.02666"
                        z3="-1.30042"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.24689"
                        y3="1.45152"
                        z3="0.35485"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.18354"
                        y3="1.8561"
                        z3="-1.65287"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.35492"
                        y3="2.28681"
                        z3="-0.38429"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.22667"
                        y3="2.84568"
                        z3="-0.13076"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.75655"
                        y3="-3.09091"
                        z3="-0.77789"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.04741"
                        y3="-2.90505"
                        z3="0.84579"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.9857"
                        y3="-3.07653"
                        z3="-0.5817"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.62272"
                        y3="-2.04498"
                        z3="1.14764"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.0754"
                        y3="-2.17405"
                        z3="-0.5642"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.39071"
                        y3="-2.48655"
                        z3="-0.06348"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.07081"
                        y3="0.16217"
                        z3="-0.40921"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.55255"
                        y3="0.33806"
                        z3="1.27932"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.07843"
                        y3="1.56402"
                        z3="0.07201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</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/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,7,9,5,11,10,6,4,13,2,8,3,1/E:(1,2)/CRV:7.3,11.3,13.3,14.3/rA:39CCC3CCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;s4;s5;s6s8;s3s9;s2;s8;s13;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/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-14394.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=000103501-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">000103501</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000115 0.000027 0.032893 0.006489</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">-1.231170e-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">1056.2295266889</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="C"
                                 id="a1"
                                 x3="0.696101"
                                 y3="-0.338457"
                                 z3="0.160991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.958053"
                                 y3="-1.08979"
                                 z3="-0.405186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.930211"
                                 y3="1.186052"
                                 z3="0.125381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.537991"
                                 y3="-0.664361"
                                 z3="-0.767171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.268482"
                                 y3="-0.502245"
                                 z3="0.175186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.300028"
                                 y3="2.061982"
                                 z3="0.325375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.366133"
                                 y3="-0.784332"
                                 z3="1.615708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.778562"
                                 y3="0.162477"
                                 z3="-0.452901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.446092"
                                 y3="0.971408"
                                 z3="-0.243436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.48203"
                                 y3="1.649688"
                                 z3="-0.603253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.15395"
                                 y3="1.748227"
                                 z3="-0.083524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.925428"
                                 y3="-2.623946"
                                 z3="-0.216657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.988253"
                                 y3="-0.356537"
                                 z3="-0.065141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.265489"
                                 y3="-1.84364"
                                 z3="0.117328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.224305"
                                 y3="0.484558"
                                 z3="0.230166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.970638"
                                 y3="-0.885905"
                                 z3="-1.499325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.739674"
                                 y3="-1.747003"
                                 z3="-0.716985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.228227"
                                 y3="-0.444818"
                                 z3="-1.812105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.132177"
                                 y3="-1.105197"
                                 z3="-0.167883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.248739"
                                 y3="-0.575967"
                                 z3="1.280941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.651774"
                                 y3="1.989721"
                                 z3="1.375509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.035507"
                                 y3="3.122115"
                                 z3="0.149556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.095962"
                                 y3="-1.855821"
                                 z3="1.64749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.225587"
                                 y3="-0.621201"
                                 z3="2.290672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.493243"
                                 y3="-0.218853"
                                 z3="2.015868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.786579"
                                 y3="1.026662"
                                 z3="-1.300416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.246886"
                                 y3="1.451518"
                                 z3="0.354853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.183535"
                                 y3="1.8561"
                                 z3="-1.652869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.354917"
                                 y3="2.286805"
                                 z3="-0.384289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.226671"
                                 y3="2.845684"
                                 z3="-0.130763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.756552"
                                 y3="-3.090915"
                                 z3="-0.77789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.047409"
                                 y3="-2.905047"
                                 z3="0.845789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.985699"
                                 y3="-3.076533"
                                 z3="-0.581697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.622715"
                                 y3="-2.044979"
                                 z3="1.147637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.075401"
                                 y3="-2.174054"
                                 z3="-0.564201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.390706"
                                 y3="-2.486548"
                                 z3="-0.063479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.070813"
                                 y3="0.162168"
                                 z3="-0.409208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.552548"
                                 y3="0.338061"
                                 z3="1.279322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.078434"
                                 y3="1.564023"
                                 z3="0.072009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,7,9,5,11,10,6,4,13,2,8,3,1/E:(1,2)/CRV:7.3,11.3,13.3,14.3/rA:39CCC3CCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;s4;s5;s6s8;s3s9;s2;s8;s13;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.574033 0.000000 1.542791 2.552923 0.000000 1.578189 2.557784 2.525133 0.000000 2.577629 1.548956 2.884500 3.924736 0.000000 2.604113 3.945417 1.523397 2.946732 4.396826 0.000000 1.556883 2.590661 2.534102 2.551459 3.252431 3.195346 0.000000 2.598414 3.941160 2.952891 1.523628 5.129230 2.529801 3.126549 0.000000 3.072744 2.547344 2.551814 4.338543 1.542220 3.942881 4.003147 5.291054 0.000000 3.046481 4.402061 2.562181 2.504576 5.272964 1.558674 3.776764 1.523920 4.987576 0.000000 2.557218 2.862898 1.362798 3.678927 2.524626 2.507518 3.535185 4.256253 1.516130 3.674259 0.000000 2.622465 1.546041 3.952661 3.195539 2.541446 5.215781 3.028720 4.641067 3.903807 5.479432 4.380165 0.000000 3.691331 5.011909 4.215476 2.567369 6.263044 3.637072 3.776264 1.372256 6.572368 2.565777 5.556314 5.413720 0.000000 4.238122 5.303461 5.175229 3.100368 6.670492 4.908271 4.068901 2.561370 7.286972 3.987895 6.504780 5.259852 1.523690 0.000000 4.989242 6.411224 5.203086 3.987933 7.557689 4.230518 4.960033 2.559683 7.700410 3.093895 6.509792 6.905191 1.523966 2.520430 0.000000 2.163514 1.113044 2.831106 2.622661 2.153040 4.144333 3.505451 4.031204 2.683996 4.376425 2.996122 2.160571 5.189192 5.563079 6.576217 0.000000 2.194606 2.794079 3.478636 1.102410 4.290770 3.973433 2.755177 2.189781 5.013446 3.478726 4.581590 2.849934 2.722940 2.661796 4.244951 2.949464 0.000000 2.181468 2.678662 2.784882 1.111773 4.022387 3.295151 3.495488 2.149368 4.238754 2.724023 3.670450 3.454314 3.267632 3.860618 4.582930 2.264375 1.776669 0.000000 3.535911 2.187091 3.948216 4.729054 1.107798 5.469805 4.179383 6.051865 2.188312 6.268832 3.473115 2.679313 7.160417 7.439900 8.515665 2.548152 4.944528 4.706664 0.000000 2.797617 2.184699 3.132986 4.306031 1.108386 4.523895 2.909451 5.368916 2.181065 5.557329 2.908987 2.861498 6.384368 6.737667 7.620710 3.075627 4.611992 4.655473 1.777537 0.000000 2.951649 4.411968 2.170571 3.412942 4.797820 1.109833 2.964659 2.819850 4.522217 2.172659 3.171622 5.519319 3.611029 4.807201 4.042314 4.838485 4.283616 4.033269 5.903115 4.669657 0.000000 3.537081 4.692778 2.163686 3.928139 4.904384 1.106691 4.191807 3.487213 4.111145 2.197087 2.595307 6.082483 4.567912 5.923896 4.950680 4.775736 4.995503 4.075324 5.944790 5.073669 1.779062 0.000000 2.207315 2.875355 3.502253 2.766236 3.750297 4.153791 1.105482 3.463959 4.774117 4.454716 4.496764 2.722500 3.833189 3.693358 5.113794 3.789141 2.510154 3.750310 4.488880 3.422337 3.926993 5.200090 0.000000 2.212655 2.832619 2.835824 3.530223 2.943272 3.659148 1.104920 4.143218 3.726761 4.567595 3.480353 3.284427 4.834909 5.136881 5.930406 3.871595 3.765061 4.356313 3.837579 2.261581 3.343489 4.493011 1.792769 0.000000 2.206675 3.553714 2.752076 2.818827 4.197499 2.845577 1.103821 2.809320 4.694628 3.365849 3.909537 4.076593 3.251866 3.732256 4.195753 4.344220 3.140773 3.843783 5.191231 3.830154 2.304993 3.854181 1.778350 1.786555 0.000000 3.681075 2.936718 3.196426 4.673951 2.187095 4.518345 4.845919 5.695252 1.111841 5.350929 2.160315 4.238556 7.024065 7.744695 8.173789 2.644829 5.340466 4.306477 2.438625 3.085627 5.271341 4.593657 5.533490 4.708508 5.555711 0.000000 3.981164 3.503521 3.335186 5.350788 2.192429 4.587806 4.652851 6.214509 1.108930 5.811860 2.158840 4.724955 7.469451 8.206721 8.527112 3.752709 6.020395 5.321507 2.612126 2.442260 5.032720 4.601297 5.462561 4.143888 5.293197 1.769831 0.000000 3.411627 4.483810 2.842369 2.748438 5.359481 2.176332 4.478498 2.159245 4.919617 1.110585 3.689619 5.639075 3.267055 4.599588 3.830565 4.182221 3.749032 2.496436 6.263486 5.845275 3.077612 2.483847 5.129117 5.243320 4.271014 5.051161 5.803801 0.000000 4.061778 5.477549 3.501926 3.486718 6.301938 2.185575 4.564645 2.202195 5.949942 1.102631 4.550869 6.516512 2.736828 4.259265 2.668382 5.479035 4.357901 3.744761 7.323585 6.509179 2.466950 2.522379 5.224585 5.332159 3.937627 6.336026 6.695359 1.779589 0.000000 3.544929 3.954165 2.121508 4.513179 3.519603 2.684485 4.437204 4.831694 2.238882 3.925317 1.100878 5.478593 6.119964 7.226004 6.878974 3.982872 5.498694 4.436309 4.386547 3.839951 3.359609 2.296180 5.459510 4.345665 4.625726 2.666504 2.502157 3.863365 4.622507 0.000000 3.564124 2.186552 4.737496 4.091735 2.805644 6.091980 4.094355 5.590835 4.154946 6.361556 4.925705 1.106259 6.402157 6.214667 7.907752 2.449530 3.746119 4.120720 2.491491 3.287248 6.485883 6.874408 3.806135 4.226040 5.158972 4.276497 4.913034 6.384578 7.429799 5.995228 0.000000 2.980330 2.206373 4.301652 3.782408 2.777442 5.518394 2.813698 5.072904 4.262585 5.941572 4.746360 1.105753 5.716869 5.466637 7.155614 3.095543 3.398700 4.277341 2.934834 2.656532 5.614708 6.414824 2.356214 2.824718 3.878097 4.805127 4.904934 6.273023 6.917289 5.835811 1.781506 0.000000 2.851756 2.218958 4.321188 2.859127 3.522915 5.374031 3.235218 4.260154 4.749082 5.331727 4.989118 1.105070 4.843295 4.481212 6.362754 2.571186 2.182399 3.148562 3.736005 3.852739 5.672645 6.324621 2.692776 3.786384 4.135329 5.019731 5.658243 5.493983 6.321715 6.067620 1.781746 1.787275 0.000000 4.747406 5.870998 5.675712 3.884343 7.128414 5.346353 4.209422 3.291730 7.810359 4.615053 7.019546 5.742682 2.173525 1.108911 2.757213 6.295670 3.446379 4.779449 7.921624 7.027990 5.015697 6.368916 3.756886 5.180705 3.725877 8.386035 8.647810 5.386172 4.766389 7.730990 6.745123 5.742920 5.029133 0.000000 5.163579 6.132168 6.068112 3.851446 7.567976 5.743587 5.139120 3.278297 8.159024 4.620401 7.377002 6.027698 2.175849 1.108879 2.778742 6.252069 3.366421 4.398667 8.286366 7.720198 5.728937 6.699224 4.732137 6.217888 4.828190 8.520406 9.124138 5.078408 4.784527 8.068566 6.896512 6.325443 5.140964 1.775380 0.000000 3.767368 4.580328 4.955012 2.692230 6.001735 5.021082 3.649297 2.746580 6.786609 4.269133 6.211893 4.321036 2.212241 1.100576 3.503681 4.862616 1.923513 3.450025 6.668361 6.104189 5.013138 6.086826 3.083626 4.700970 3.614760 7.213287 7.729230 4.779332 4.784255 7.053892 5.231626 4.549591 3.466517 1.783152 1.785097 0.000000 5.816618 7.139494 6.111171 4.621446 8.386108 5.187417 5.878480 3.292541 8.556870 3.889696 7.403976 7.533054 2.173590 2.749491 1.108743 7.202003 4.743251 5.078109 9.292980 8.521525 5.104221 5.867522 5.915898 6.895482 5.194258 8.943992 9.437464 4.418940 3.448303 7.780235 8.484463 7.851873 6.870246 3.064678 2.544170 3.783940 0.000000 5.408942 6.874900 5.666685 4.616238 7.943157 4.686773 5.056317 3.275122 8.166894 3.833084 6.987348 7.278435 2.176480 2.786857 1.109024 7.195202 4.782336 5.373041 8.921987 7.854650 4.237130 5.425033 5.153379 5.943892 4.163005 8.756155 8.917649 4.717249 3.375616 7.364396 8.331443 7.366487 6.767202 2.561408 3.152296 3.801985 1.775013 0.000000 5.140383 6.611325 5.023170 4.266691 7.632646 3.819491 5.258512 2.743952 7.554415 2.684144 6.237045 7.325897 2.212658 3.503584 1.100698 6.712862 4.767885 4.733859 8.636922 7.728424 3.690844 4.333465 5.621659 6.150635 4.450936 8.001921 8.330883 3.382448 1.923833 6.437245 8.313111 7.622157 6.899821 3.793356 3.791832 4.390206 1.783699 1.784761 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24</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="C"
                                 id="a1"
                                 x3="-0.709456"
                                 y3="0.290745"
                                 z3="0.140521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.973894"
                                 y3="1.026257"
                                 z3="-0.440685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.948027"
                                 y3="-1.233382"
                                 z3="0.158521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.517956"
                                 y3="0.581277"
                                 z3="-0.80802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.281179"
                                 y3="0.462677"
                                 z3="0.169765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.281387"
                                 y3="-2.105735"
                                 z3="0.378247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.366479"
                                 y3="0.784678"
                                 z3="1.576586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.758763"
                                 y3="-0.23817"
                                 z3="-0.475835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.466218"
                                 y3="-1.023777"
                                 z3="-0.197193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.456945"
                                 y3="-1.728722"
                                 z3="-0.573274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.174957"
                                 y3="-1.798622"
                                 z3="-0.021383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.935534"
                                 y3="2.565817"
                                 z3="-0.304571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.972978"
                                 y3="0.290039"
                                 z3="-0.115609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.255762"
                                 y3="1.78163"
                                 z3="0.014085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.209074"
                                 y3="-0.544286"
                                 z3="0.198144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.995912"
                                 y3="0.78544"
                                 z3="-1.527142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.723008"
                                 y3="1.664385"
                                 z3="-0.796204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.199126"
                                 y3="0.327375"
                                 z3="-1.84239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.145971"
                                 y3="1.056255"
                                 z3="-0.186627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.252266"
                                 y3="0.573778"
                                 z3="1.272189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.641836"
                                 y3="-1.99898"
                                 z3="1.422473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.012543"
                                 y3="-3.170416"
                                 z3="0.240614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.093122"
                                 y3="1.855809"
                                 z3="1.569839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.220874"
                                 y3="0.647112"
                                 z3="2.26356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.494561"
                                 y3="0.230499"
                                 z3="1.988798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.815417"
                                 y3="-1.1138"
                                 z3="-1.248929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.263447"
                                 y3="-1.480914"
                                 z3="0.423434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.149382"
                                 y3="-1.969693"
                                 z3="-1.612858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.329829"
                                 y3="-2.36068"
                                 z3="-0.339826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.251068"
                                 y3="-2.896825"
                                 z3="-0.030784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.769899"
                                 y3="3.015997"
                                 z3="-0.874643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.048123"
                                 y3="2.883136"
                                 z3="0.748672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.997559"
                                 y3="3.002934"
                                 z3="-0.692271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.621883"
                                 y3="2.016699"
                                 z3="1.034076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.061023"
                                 y3="2.086308"
                                 z3="-0.684728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.381307"
                                 y3="2.420675"
                                 z3="-0.18141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.051249"
                                 y3="-0.246308"
                                 z3="-0.45856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.546216"
                                 y3="-0.363301"
                                 z3="1.239063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.058965"
                                 y3="-1.628047"
                                 z3="0.077867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,7,9,5,11,10,6,4,13,2,8,3,1/E:(1,2)/CRV:7.3,11.3,13.3,14.3/rA:39CCC3CCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;s4;s5;s6s8;s3s9;s2;s8;s13;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0531193 0.4118381 0.3279130</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= 9591 NPrTT= 47358 LenC2= 9066 LenP2D= 30293.</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= 198 RedAO= T EigKep= 9.29D-04 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</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= 196 197 197 197 197 MxSgAt= 39 MxSgA2= 39.</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">-584.761628528009</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-584.880099084837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118470556827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.131279227054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.251180142218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.127852152532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003427074522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.142282751245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014430598713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.142875616941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000592865696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.142889179895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013562955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.142891045409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001865514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143283237067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000392191657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143283822891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000585825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143283743944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000078947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143283949147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000205203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143283962658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143283962937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143283963084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.143283963117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</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">-585.143283963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.818019641831e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.468797289582e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.245622514747e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153703.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138952 IEndB=      138952 NGot=   402653184 MDV=   208439682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439682 LenY=   208400037</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=  19701 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652592 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=198026001.</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= 19701 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.78D+02 1.03D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 6.08D+01 1.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 1.20D-01 3.57D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 1.74D-05 3.06D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">46 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.14D-09 2.11D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 4.27D-14 1.40D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 517 with 120 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 160.38 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">208.559 12.603 154.813 8.761 2.119 117.777</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">333.322 38.540 249.617 26.652 8.745 211.855</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">PT2738S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T19:08:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-9.90546 -9.89693 -9.89127 -9.89017 -9.88973 -9.88721 -9.88636 -9.88547 -9.88311 -9.88172 -9.88159 -9.88041 -9.88037 -9.87508 -9.87147 -0.76967 -0.73305 -0.70144 -0.69234 -0.65947 -0.64375 -0.61654 -0.60756 -0.58568 -0.55933 -0.54377 -0.50849 -0.49835 -0.44869 -0.42798 -0.41720 -0.40694 -0.39726 -0.38707 -0.37833 -0.37227 -0.36856 -0.35895 -0.35325 -0.34598 -0.33917 -0.32969 -0.32794 -0.32207 -0.31585 -0.31529 -0.30846 -0.30304 -0.29331 -0.29023 -0.28814 -0.26812 -0.26324 -0.24968 -0.23759 -0.19727 -0.18018</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.00638 0.00800 0.07666 0.09177 0.09770 0.10158 0.10621 0.11148 0.11828 0.12176 0.12865 0.13430 0.13514 0.14013 0.14256 0.14987 0.15495 0.15713 0.16361 0.16732 0.16831 0.17568 0.17872 0.18063 0.19149 0.19418 0.19612 0.19943 0.21087 0.21683 0.21729 0.22155 0.22485 0.23015 0.23485 0.24097 0.25043 0.25118 0.25944 0.26324 0.28497 0.28734 0.30254 0.30503 0.31432 0.32682 0.33238 0.33532 0.33782 0.35010 0.35727 0.36453 0.37229 0.37578 0.38373 0.39307 0.39849 0.40016 0.40588 0.42194 0.42799 0.44424 0.44587 0.46023 0.46426 0.47321 0.49386 0.50864 0.51687 0.52835 0.53974 0.54857 0.55467 0.56678 0.56867 0.58322 0.59330 0.61240 0.63065 0.64345 0.66565 0.67359 0.70961 0.73967 0.77490 0.82664 0.84358 0.86440 0.88728 0.89506 0.93977 0.94894 0.96859 0.97772 0.98711 1.00080 1.00653 1.01737 1.03615 1.03930 1.07257 1.07531 1.08314 1.10486 1.11127 1.11533 1.13190 1.14158 1.15624 1.16798 1.17951 1.18664 1.19731 1.22683 1.23631 1.27557 1.28376 1.31662 1.32260 1.33487 1.35615 1.37262 1.42889 1.46098 1.48507 1.56280 22.39794 22.49064 22.58390 22.60243 22.61735 22.63495 22.65531 22.66439 22.67383 22.68766 22.69535 22.73093 22.76486 22.78479 22.80964</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">0.245247 -0.020491 0.475718 -0.672278 -0.475198 -0.625419 -0.800269 0.372124 -0.437712 -0.566785 -0.453241 -0.789750 0.151224 -0.783786 -0.780719 0.195195 0.216645 0.207659 0.198066 0.203336 0.218609 0.220987 0.221710 0.221843 0.230997 0.209237 0.208356 0.208058 0.215202 0.209102 0.214082 0.222397 0.218622 0.215868 0.217792 0.227288 0.216868 0.217674 0.225744</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.245247 0.174704 0.475718 -0.247974 -0.073796 -0.185822 -0.125719 0.372124 -0.020119 -0.143525 -0.244140 -0.134650 0.151224 -0.122838 -0.120434</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">4.64408363e-02 6.78165614e-02 1.06667075e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.08559101e+02 1.26030876e+01 1.54813494e+02 8.76100045e+00 2.11888110e+00 1.17777192e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
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                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="39">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="39">12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">204.18780</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1713.71017 4382.16132 5503.71909</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99998 -0.00605 0.00362 0.00605 0.99998 0.00219 -0.00363 -0.00217 0.99999</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05054 0.01977 0.01574</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.05312 0.41184 0.32791</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">917756.8</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">74.54 75.76 106.19 153.79 166.78 220.28 254.87 282.24 296.63 345.17 389.96 396.27 423.02 452.46 490.80 501.31 560.00 567.32 595.44 627.84 637.84 680.47 715.67 761.03 807.10 881.45 936.03 1005.90 1058.49 1154.72 1165.53 1214.78 1221.50 1284.67 1287.17 1331.89 1354.06 1356.51 1367.73 1385.37 1391.65 1418.97 1448.96 1486.31 1516.78 1545.75 1552.19 1578.22 1597.04 1619.43 1626.10 1653.85 1682.01 1688.16 1700.46 1721.80 1748.33 1778.03 1804.23 1828.02 1856.81 1864.32 1874.87 1914.33 1922.97 1926.45 1941.51 1954.01 1989.04 1996.22 2008.85 2011.84 2085.86 2095.56 2099.16 2101.85 2108.06 2111.83 2115.52 2120.30 2124.77 2130.15 2134.30 2140.21 2153.04 2410.73 2429.00 4226.45 4235.50 4241.46 4253.54 4254.59 4260.55 4265.57 4279.58 4282.60 4289.25 4314.61 4345.68 4349.61 4355.51 4364.05 4399.25 4407.32 4409.00 4420.78 4422.01 4430.70 4432.41 4459.26 4465.53</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.349555</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.365710</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.366654</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.307260</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-584.793729</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-584.777574</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-584.776630</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-584.836024</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">229.487</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">64.197</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">125.006</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.846</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.091</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">227.709</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">58.235</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">51.069</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.747</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.977</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.715</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.049</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.325</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.167</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.899</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.633</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.628</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.358</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.845</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.169</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.831</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.077</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.804</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.675</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.727</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.590</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.677</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.719</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.562</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.689</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.685</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.451</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.702</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.339</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.721</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.207</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.726</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.578</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.173</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.757</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.493</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.003</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.761</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.482</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.984</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.440</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.913</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.391</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.838</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.803</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.376</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.816</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.310</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.729</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.853</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.256</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.665</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.884</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.186</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.590</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.917</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.116</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.522</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.005</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.428</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.284701e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.454389</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">44.795385</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.107870e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.032901</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">11.588684</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.114683e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.059500</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.557684</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.230138e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.361987</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.649017</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1180 0.1724 0.0271</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2107</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.4140 -92.6423 -95.4665</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0034 1.6869 -0.0185</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4269 0.1986 -2.6255 0.0034 1.6869 -0.0185</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.2822 -7.2162 0.5225 2.3424 1.1183 0.7670 -1.4122 2.2587 -0.9049 -0.1432</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3287.8443 -1276.0717 -372.1588 19.4599 10.2303 6.0055 -0.3766 10.7638 2.8400 -766.0995 -619.6660 -282.4717 -5.7515 0.7843 -3.1645</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="141">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="57">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-585.143284</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.54E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.733E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3495551</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3657102</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0461492 -0.0675428 0.0133357</array>
                  <array dataType="xsd:double"
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                  <atom elementType="C"
                        id="a15"
                        x3="-4.224305"
                        y3="0.484558"
                        z3="0.230166"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.970638"
                        y3="-0.885905"
                        z3="-1.499325"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.739674"
                        y3="-1.747003"
                        z3="-0.716985"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.228227"
                        y3="-0.444818"
                        z3="-1.812105"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.132177"
                        y3="-1.105197"
                        z3="-0.167883"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.248739"
                        y3="-0.575967"
                        z3="1.280941"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.651774"
                        y3="1.989721"
                        z3="1.375509"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.035507"
                        y3="3.122115"
                        z3="0.149556"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.095962"
                        y3="-1.855821"
                        z3="1.64749"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.225587"
                        y3="-0.621201"
                        z3="2.290672"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.493243"
                        y3="-0.218853"
                        z3="2.015868"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.786579"
                        y3="1.026662"
                        z3="-1.300416"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.246886"
                        y3="1.451518"
                        z3="0.354853"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.183535"
                        y3="1.8561"
                        z3="-1.652869"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.354917"
                        y3="2.286805"
                        z3="-0.384289"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.226671"
                        y3="2.845684"
                        z3="-0.130763"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.756552"
                        y3="-3.090915"
                        z3="-0.77789"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.047409"
                        y3="-2.905047"
                        z3="0.845789"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.985699"
                        y3="-3.076533"
                        z3="-0.581697"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.622715"
                        y3="-2.044979"
                        z3="1.147637"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.075401"
                        y3="-2.174054"
                        z3="-0.564201"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.390706"
                        y3="-2.486548"
                        z3="-0.063479"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.070813"
                        y3="0.162168"
                        z3="-0.409208"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-4.552548"
                        y3="0.338061"
                        z3="1.279322"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.078434"
                        y3="1.564023"
                        z3="0.072009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12H,5-6,8-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,12,7,9,5,11,10,6,4,13,2,8,3,1/E:(1,2)/CRV:7.3,11.3,13.3,14.3/rA:39CCC3CCCCC3CCC3CC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s1;s4;s5;s6s8;s3s9;s2;s8;s13;s13;s2;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s10;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
