<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144908</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-2.23995"
                        y3="-0.05879"
                        z3="0.19243"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.6977"
                        y3="0.92503"
                        z3="1.31006"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.8020"
                        y3="0.35008"
                        z3="-1.19724"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.69842"
                        y3="-1.4908"
                        z3="0.59946"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.26825"
                        y3="2.36939"
                        z3="1.07468"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.32461"
                        y3="0.37236"
                        z3="-1.27117"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.26942"
                        y3="-2.57796"
                        z3="-0.38038"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.78242"
                        y3="-0.03601"
                        z3="0.11372"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.42413"
                        y3="-0.01778"
                        z3="0.05072"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.83974"
                        y3="0.00329"
                        z3="-0.02209"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.47993"
                        y3="0.36202"
                        z3="-1.22359"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.60974"
                        y3="-0.33453"
                        z3="1.10712"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.8745"
                        y3="0.38078"
                        z3="-1.28862"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.00359"
                        y3="-0.31193"
                        z3="1.02923"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.63787"
                        y3="0.0448"
                        z3="-0.16552"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.29301"
                        y3="0.57821"
                        z3="2.28174"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.79984"
                        y3="0.87499"
                        z3="1.40227"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.40261"
                        y3="1.34899"
                        z3="-1.46502"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.40321"
                        y3="-0.34514"
                        z3="-1.9632"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.29395"
                        y3="-1.72546"
                        z3="1.60421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.80059"
                        y3="-1.49811"
                        z3="0.70394"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.56357"
                        y3="3.00921"
                        z3="1.91362"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.17921"
                        y3="2.45342"
                        z3="0.96527"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.72036"
                        y3="2.78577"
                        z3="0.16705"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.66237"
                        y3="0.66669"
                        z3="-2.27164"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.75614"
                        y3="-0.61248"
                        z3="-1.05691"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.75555"
                        y3="1.08473"
                        z3="-0.55783"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.18037"
                        y3="-2.58996"
                        z3="-0.51773"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.56534"
                        y3="-3.56995"
                        z3="-0.02149"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.72131"
                        y3="-2.43637"
                        z3="-1.36898"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.88439"
                        y3="0.62308"
                        z3="-2.09626"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.11424"
                        y3="-0.61177"
                        z3="2.03567"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.36914"
                        y3="0.6583"
                        z3="-2.21809"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.59863"
                        y3="-0.57329"
                        z3="1.90287"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.72421"
                        y3="0.06092"
                        z3="-0.22119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20"/>
               <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/C15H20/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,2,3,4,15,13,14,11,12,9,8,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3/rA:35CCCCCCCC2C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s8;s9;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;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-9457.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=000144908.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144908</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 4 8 5 16 17 6 18 19 7 20 21 22 23 24 25 26 27 28 29 30 9 10 11 12 13 31 14 32 15 33 15 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.5577 1.5538 1.5577 1.4598 1.5251 1.1082 1.1071 1.5246 1.1086 1.1086 1.5251 1.1082 1.1071 1.0956 1.0977 1.0962 1.0962 1.0964 1.0964 1.0977 1.0956 1.0962 1.2083 1.4176 1.4079 1.4079 1.3962 1.0883 1.3962 1.0884 1.3989 1.0889 1.3989 1.0889 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 2 3 3 4 1 1 1 5 5 16 1 1 1 6 6 18 1 1 1 7 7 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 8 4 8 8 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 13 31 31 14 32 32 15 33 33 15 34 34 14 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">111.6662 107.8568 108.7972 111.6627 107.9888 108.8014 113.8692 108.9114 108.8896 109.2001 109.6316 106.0424 114.1093 108.8333 108.8315 109.5675 109.5673 105.5796 113.8686 108.9131 108.8882 109.2003 109.6309 106.0434 111.0373 111.5447 111.8016 107.3992 107.5189 107.3114 110.8491 111.7458 111.7465 107.3534 107.3523 107.5657 111.5453 111.0375 111.8007 107.3998 107.3106 107.5191 120.1117 120.0912 119.7972 119.8253 119.7762 120.3984 119.826 119.7618 120.4122 120.293 119.7966 119.9104 120.2925 119.7959 119.9115 119.966 120.0175 120.0166</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A61 A62 A63 A64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">1 8 1 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">8 9 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">9 10 9 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">23 28 23 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9958</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9982</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8926</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0546</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 2 2 3 3 4 4 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 9 9 12 12 9 9 11 11 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="84">5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 11 12 11 12 11 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="84">-59.23 178.6465 63.4343 177.7255 55.6021 -59.6102 59.8643 -62.2591 -177.4714 -60.4214 62.2838 176.8749 60.4301 -176.8646 -62.2736 -179.9941 -57.2888 57.3022 -177.7109 -55.5864 59.6272 59.2426 -178.633 -63.4194 -59.8524 62.2721 177.4857 -121.1459 58.8536 0.2485 -179.752 121.6414 -58.3591 -176.7527 -56.9974 63.1674 -54.7885 64.9667 -174.8685 60.9906 -179.2541 -59.0893 -179.9993 -60.2949 60.2973 57.6967 177.4011 -62.0067 -57.6978 62.0066 -177.4012 57.0022 176.7589 -63.1613 -64.9637 54.7929 174.8727 179.2562 -60.9872 59.0926 179.9994 -0.0009 -0.0005 179.9992 -179.9995 0.0003 0.0004 -179.9997 0.0002 -179.9997 -179.9995 0.0006 0.0 180.0 -179.9999 0.0001 0.0002 -179.9997 -179.9999 0.0002 -0.0003 179.9996 179.9997 -0.0003</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">193</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 8515 NPrTT= 42570 LenC2= 7749 LenP2D= 25452.</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= 190 RedAO= T EigKep= 1.03D-03 NBF= 190</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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 11 out of a maximum of 193</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="99">0.00017 0.00230 0.00282 0.00355 0.00435 0.00461 0.00524 0.01159 0.02003 0.02054 0.02067 0.02100 0.02103 0.02113 0.02122 0.02124 0.02964 0.03256 0.03345 0.03449 0.03825 0.04394 0.04742 0.04756 0.04858 0.04861 0.05384 0.05464 0.05477 0.05607 0.05621 0.05636 0.05770 0.06592 0.08291 0.08783 0.08800 0.08895 0.12529 0.12541 0.12587 0.14807 0.15218 0.15774 0.15888 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16003 0.16005 0.16011 0.16028 0.16081 0.16630 0.21975 0.22008 0.22126 0.22434 0.23311 0.23636 0.25248 0.27043 0.27374 0.29458 0.29889 0.29929 0.31870 0.32763 0.32777 0.32792 0.32843 0.32934 0.33584 0.33938 0.34014 0.34080 0.34108 0.34133 0.34151 0.34172 0.34237 0.34922 0.34945 0.34979 0.35006 0.35062 0.36559 0.37607 0.41316 0.41547 0.42934 0.44756 0.45540 0.45904 0.47744 1.00882</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.55080438D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090905 0.00000041</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000038</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="183">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="183">2.97028 2.96893 2.97155 2.80371 2.91397 2.09378 2.09385 2.91695 2.09048 2.09076 2.91377 2.09356 2.09412 2.08915 2.08827 2.08854 2.08927 2.08825 2.08850 2.08821 2.08911 2.08853 2.33990 2.71596 2.69529 2.69509 2.66456 2.06975 2.66485 2.06971 2.67415 2.07091 2.67397 2.07093 2.07049 1.94787 1.87564 1.90446 1.95051 1.88367 1.90099 2.01664 1.87770 1.88515 1.90506 1.91563 1.85684 2.01287 1.88732 1.88927 1.91020 1.90968 1.84722 2.01586 1.87574 1.88741 1.90492 1.91669 1.85636 1.92771 1.93594 1.95423 1.88331 1.87528 1.88471 1.92047 1.95378 1.95482 1.87426 1.87412 1.88278 1.93576 1.92754 1.95406 1.88307 1.88502 1.87574 2.10549 2.10774 2.06995 2.10415 2.07710 2.10193 2.10393 2.07749 2.10176 2.10077 2.08929 2.09313 2.10094 2.08907 2.09317 2.08663 2.09831 2.09825 3.14538 3.14125 3.14383 3.13957 -1.01145 3.13890 1.14095 3.12748 0.99464 -1.00331 1.06874 -1.06409 -3.06204 -1.05045 1.09390 3.08756 1.05046 -3.08838 -1.09472 3.14025 -0.99859 0.99507 3.13271 -1.01985 0.97768 0.99008 3.12071 -1.16495 -1.08950 1.04114 3.03866 -2.22024 0.92379 -0.09993 3.04410 2.01901 -1.12015 -3.05700 -0.96971 1.13705 -0.93883 1.14846 -3.02796 1.08992 -3.10597 -0.99921 -3.13452 -1.05183 1.06547 1.01653 3.09922 -1.06666 -1.00023 1.08246 -3.08342 0.96829 3.05507 -1.13863 -1.14667 0.94011 3.02960 3.10782 -1.08858 1.00090 -3.14034 0.00101 0.00046 -3.14137 3.14046 -0.00101 -0.00034 3.14137 -0.00017 3.14123 -3.14152 -0.00012 -0.00007 -3.14158 3.14140 -0.00010 -0.00024 3.14142 3.14154 0.00001 0.00037 -3.14129 -3.14132 0.00021</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="183">0.00008 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00004 -0.00006 -0.00007 -0.00006 -0.00006 0.00000 -0.00007 0.00000 -0.00005 -0.00001 -0.00004 -0.00002 -0.00001 0.00006 0.00004 -0.00002 0.00002 -0.00006 -0.00004 0.00011 -0.00006 -0.00005 -0.00005 0.00003 0.00002 -0.00003 0.00004 -0.00002 0.00006 -0.00001 -0.00003 0.00009 -0.00007 -0.00004 -0.00008 0.00007 0.00004 -0.00002 -0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00006 0.00003 0.00003 0.00002 0.00000 -0.00002 -0.00003 -0.00003 0.00004 0.00005 -0.00001 -0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00005 -0.00010 0.00037 0.00054 0.00058 0.00062 0.00045 0.00049 0.00053 0.00049 0.00053 0.00056 -0.00065 -0.00056 -0.00059 -0.00055 -0.00046 -0.00049 -0.00062 -0.00054 -0.00057 0.00033 0.00022 0.00021 0.00022 0.00011 0.00010 0.00031 0.00020 0.00019 0.00106 0.00110 0.00115 0.00118 0.00115 0.00119 -0.00031 -0.00028 -0.00029 -0.00036 -0.00033 -0.00033 -0.00035 -0.00032 -0.00032 -0.00002 -0.00002 0.00000 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00006 0.00013 0.00016 0.00013 0.00023 0.00026 0.00024 0.00020 0.00023 0.00020 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="183">0.00007 0.00005 0.00005 0.00003 -0.00004 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00001 -0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00009 -0.00003 -0.00010 0.00009 -0.00004 -0.00001 0.00002 -0.00009 -0.00004 -0.00004 0.00009 0.00006 0.00001 0.00005 -0.00003 0.00004 -0.00005 -0.00002 0.00008 -0.00008 -0.00004 -0.00013 0.00012 0.00005 -0.00007 -0.00004 0.00004 0.00011 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00003 0.00000 -0.00004 -0.00008 0.00008 0.00010 -0.00001 -0.00006 0.00004 -0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00004 0.00016 0.00065 0.00075 0.00075 0.00051 0.00061 0.00060 0.00059 0.00069 0.00069 -0.00113 -0.00103 -0.00105 -0.00105 -0.00095 -0.00097 -0.00104 -0.00094 -0.00096 0.00056 0.00038 0.00038 0.00041 0.00023 0.00023 0.00042 0.00024 0.00024 0.00084 0.00082 0.00088 0.00086 0.00098 0.00096 -0.00092 -0.00086 -0.00087 -0.00105 -0.00099 -0.00100 -0.00095 -0.00089 -0.00090 -0.00045 -0.00045 -0.00043 -0.00055 -0.00055 -0.00053 -0.00052 -0.00052 -0.00050 0.00051 0.00056 0.00049 0.00067 0.00072 0.00065 0.00061 0.00067 0.00060 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00004 0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="183">2.97035 2.96899 2.97160 2.80374 2.91392 2.09379 2.09382 2.91694 2.09048 2.09074 2.91374 2.09356 2.09410 2.08916 2.08824 2.08854 2.08929 2.08825 2.08848 2.08819 2.08911 2.08852 2.33989 2.71592 2.69527 2.69510 2.66453 2.06976 2.66481 2.06972 2.67414 2.07091 2.67397 2.07093 2.07048 1.94796 1.87561 1.90437 1.95060 1.88363 1.90098 2.01666 1.87761 1.88511 1.90503 1.91571 1.85689 2.01288 1.88737 1.88924 1.91024 1.90963 1.84719 2.01594 1.87566 1.88737 1.90479 1.91681 1.85641 1.92763 1.93590 1.95427 1.88342 1.87526 1.88470 1.92046 1.95377 1.95485 1.87427 1.87410 1.88278 1.93573 1.92747 1.95413 1.88318 1.88501 1.87568 2.10554 2.10772 2.06993 2.10415 2.07709 2.10195 2.10395 2.07745 2.10179 2.10079 2.08925 2.09315 2.10094 2.08906 2.09318 2.08661 2.09831 2.09826 3.14539 3.14130 3.14380 3.13973 -1.01080 3.13965 1.14170 3.12798 0.99525 -1.00270 1.06933 -1.06340 -3.06135 -1.05158 1.09287 3.08651 1.04941 -3.08933 -1.09569 3.13921 -0.99953 0.99412 3.13326 -1.01947 0.97805 0.99049 3.12094 -1.16472 -1.08908 1.04137 3.03890 -2.21940 0.92461 -0.09905 3.04496 2.01999 -1.11919 -3.05793 -0.97057 1.13618 -0.93988 1.14747 -3.02896 1.08897 -3.10687 -1.00011 -3.13497 -1.05228 1.06504 1.01598 3.09867 -1.06719 -1.00075 1.08194 -3.08392 0.96880 3.05563 -1.13814 -1.14600 0.94083 3.03024 3.10844 -1.08792 1.00150 -3.14035 0.00101 0.00046 -3.14137 3.14048 -0.00097 -0.00032 3.14141 -0.00018 3.14124 -3.14154 -0.00012 -0.00008 -3.14158 3.14136 -0.00013 -0.00023 3.14142 3.14153 0.00000 0.00037 -3.14129 -3.14133 0.00020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000023 0.000006 0.004018 0.000909</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.794106e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 4 8 5 16 17 6 18 19 7 20 21 22 23 24 25 26 27 28 29 30 9 10 11 12 13 31 14 32 15 33 15 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.5718 1.5711 1.5725 1.4837 1.542 1.108 1.108 1.5436 1.1062 1.1064 1.5419 1.1079 1.1082 1.1055 1.1051 1.1052 1.1056 1.1051 1.1052 1.105 1.1055 1.1052 1.2382 1.4372 1.4263 1.4262 1.41 1.0953 1.4102 1.0952 1.4151 1.0959 1.415 1.0959 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 2 3 3 4 1 1 1 5 5 16 1 1 1 6 6 18 1 1 1 7 7 20 2 2 2 22 22 23 3 3 3 25 25 26 4 4 4 28 28 29 9 9 11 10 10 13 10 10 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 8 4 8 8 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 12 12 13 31 31 14 32 32 15 33 33 15 34 34 14 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">111.6048 107.4661 109.1178 111.7562 107.9265 108.9187 115.5451 107.5842 108.0113 109.1522 109.7573 106.389 115.3287 108.1356 108.2474 109.4464 109.4167 105.8376 115.5004 107.4722 108.1405 109.1438 109.8185 106.3614 110.4494 110.9213 111.9691 107.9057 107.4454 107.9857 110.0347 111.9432 112.0029 107.3872 107.3792 107.8752 110.911 110.4401 111.9592 107.8922 108.0037 107.4718 120.6358 120.7645 118.5996 120.5589 119.0093 120.4318 120.5465 119.0316 120.4219 120.365 119.7072 119.9278 120.3748 119.6951 119.9301 119.5552 120.224 120.2207</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">1 8 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">8 9 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">9 10 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">23 28 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.217</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9806</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1284</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">3 3 3 4 4 4 8 8 8 2 2 2 4 4 4 8 8 8 2 2 2 3 3 3 8 8 8 2 2 3 3 4 4 1 1 1 16 16 16 17 17 17 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 9 9 12 12 9 9 11 11 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">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 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="83">5 16 17 5 16 17 5 16 17 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 11 12 11 12 11 12 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 31 13 31 14 32 14 32 15 33 15 33 15 34 15 34 14 35 14 35 13 35 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="83">-57.9519 179.8456 65.3715 179.1912 56.9887 -57.4854 61.2345 -60.9681 -175.4421 -60.1861 62.6758 176.9041 60.1868 -176.9513 -62.7229 179.9232 -57.2149 57.0134 179.4908 -58.4329 56.0168 56.7273 178.8036 -66.7468 -62.4236 59.6527 174.1024 -127.2103 52.9291 -5.7255 174.4139 115.6807 -64.1799 -175.1534 -55.5604 65.1483 -53.7911 65.8019 -173.4894 62.4478 -177.9592 -57.2505 -179.595 -60.2656 61.0471 58.2429 177.5723 -61.115 -57.3089 62.0205 -176.6667 55.4789 175.0424 -65.2388 -65.6993 53.8643 173.5831 178.0652 -62.3713 57.3475 -179.9282 0.0581 0.0263 -179.9874 179.9352 -0.058 -0.0192 179.9875 -0.01 179.9793 -179.9961 -0.0068 -0.0043 -179.999 179.9889 -0.0059 -0.0139 179.9898 179.9969 0.0006 0.021 -179.9827 -179.9843</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.23995"
                                 y3="-0.058793"
                                 z3="0.192428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.697698"
                                 y3="0.925027"
                                 z3="1.310062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.802002"
                                 y3="0.350083"
                                 z3="-1.197243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.69842"
                                 y3="-1.490804"
                                 z3="0.599455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.268251"
                                 y3="2.369386"
                                 z3="1.074682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.324608"
                                 y3="0.372361"
                                 z3="-1.271169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.269419"
                                 y3="-2.577962"
                                 z3="-0.380377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.78242"
                                 y3="-0.036012"
                                 z3="0.113719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.424134"
                                 y3="-0.017777"
                                 z3="0.050718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.839741"
                                 y3="0.003288"
                                 z3="-0.022093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.479931"
                                 y3="0.36202"
                                 z3="-1.22359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.609744"
                                 y3="-0.334533"
                                 z3="1.107121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.874502"
                                 y3="0.380783"
                                 z3="-1.288621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.003585"
                                 y3="-0.311929"
                                 z3="1.029232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.637871"
                                 y3="0.044799"
                                 z3="-0.165519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.293011"
                                 y3="0.578205"
                                 z3="2.281737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.799844"
                                 y3="0.87499"
                                 z3="1.402272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.402614"
                                 y3="1.34899"
                                 z3="-1.465016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.403214"
                                 y3="-0.345141"
                                 z3="-1.963196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.293954"
                                 y3="-1.725464"
                                 z3="1.604206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.800591"
                                 y3="-1.498105"
                                 z3="0.703944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.563573"
                                 y3="3.009209"
                                 z3="1.913623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.179208"
                                 y3="2.453417"
                                 z3="0.965265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.720357"
                                 y3="2.78577"
                                 z3="0.167047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.662373"
                                 y3="0.666687"
                                 z3="-2.271636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.756137"
                                 y3="-0.612479"
                                 z3="-1.056911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.755547"
                                 y3="1.084733"
                                 z3="-0.557833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.180368"
                                 y3="-2.589962"
                                 z3="-0.517725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.565338"
                                 y3="-3.569949"
                                 z3="-0.021489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.721309"
                                 y3="-2.436373"
                                 z3="-1.368979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.884391"
                                 y3="0.623078"
                                 z3="-2.096261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.114236"
                                 y3="-0.611774"
                                 z3="2.035666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.369137"
                                 y3="0.658301"
                                 z3="-2.218091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.598626"
                                 y3="-0.573288"
                                 z3="1.902865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.724207"
                                 y3="0.060919"
                                 z3="-0.221194">
                              <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 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,2,3,4,15,13,14,11,12,9,8,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3/rA:35CCCCCCCC2C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s8;s9;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.557736 0.000000 1.553791 2.574494 0.000000 1.557730 2.518174 2.574435 0.000000 2.583646 1.525123 3.086117 3.913049 0.000000 2.583372 3.100811 1.524562 3.100823 3.704015 0.000000 2.583638 3.913047 3.086157 1.525131 5.156884 3.704284 0.000000 1.459831 2.454205 2.438525 2.454265 2.986149 3.825151 2.986102 0.000000 2.668166 3.495806 3.478603 3.495892 3.741121 4.944709 3.741072 1.208335 0.000000 4.085799 4.817945 4.800731 4.818043 4.865895 6.300445 4.865842 2.625970 1.417635 0.000000 4.945651 5.791736 5.282012 5.794115 5.644183 6.804713 5.648967 3.548205 2.448348 1.407880 0.000000 4.942897 5.458628 5.921637 5.456308 5.577371 7.364863 5.572419 3.547216 2.448104 1.407889 2.436032 0.000000 6.306604 7.088242 6.677200 7.090203 6.875548 8.199133 6.879451 4.881311 3.722596 2.426283 1.396213 2.801940 0.000000 6.304447 6.820273 7.191068 6.818455 6.821103 8.667116 6.817073 4.880588 3.722430 2.426287 2.801952 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             dictRef="g:totaloccup"
                             rows="190">1.17432 0.81390 0.72982 0.52725 0.84238 0.88394 0.87995 -0.04386 -0.07062 -0.10001 1.17430 0.81417 0.72302 0.64949 0.91250 0.86369 0.88149 0.18326 0.06461 0.16853 1.17428 0.81419 0.72217 0.65786 0.86903 0.92563 0.86832 0.07798 0.21225 0.14153 1.17430 0.81417 0.72300 0.64948 0.91248 0.84802 0.89714 0.18324 0.06935 0.16386 1.17420 0.81431 0.72261 0.69487 0.92862 0.87620 0.92234 0.23668 0.14541 0.22436 1.17420 0.81433 0.72388 0.68847 0.87650 0.92530 0.92532 0.13415 0.24141 0.24033 1.17420 0.81431 0.72261 0.69485 0.92863 0.89694 0.90157 0.23667 0.18239 0.18738 1.17449 0.81361 0.75364 0.27603 0.97148 0.79537 0.80130 -0.08748 0.18065 0.22344 1.17438 0.81354 0.74692 0.34312 0.97079 0.82055 0.82382 0.02234 0.23278 0.25112 1.17429 0.81386 0.76027 0.40383 0.90602 0.80756 0.92794 -0.07641 0.16509 -0.24743 1.17437 0.81396 0.75242 0.54760 0.93259 0.77448 0.91673 0.08783 0.23447 0.18131 1.17437 0.81396 0.75254 0.54805 0.92869 0.77480 0.92003 0.07641 0.23594 0.19472 1.17438 0.81412 0.75498 0.51844 0.92726 0.77069 0.92478 0.00753 0.23206 0.10917 1.17438 0.81412 0.75515 0.51669 0.92943 0.77052 0.92266 0.02770 0.23043 0.09036 1.17438 0.81413 0.75440 0.52893 0.94463 0.77200 0.90443 0.14740 0.22049 -0.00596 0.51370 0.28059 0.51543 0.28251 0.51420 0.26676 0.51419 0.26671 0.51371 0.28059 0.51542 0.28248 0.51480 0.26932 0.51215 0.24294 0.51630 0.26391 0.51405 0.26281 0.51586 0.25813 0.51586 0.25814 0.51215 0.24295 0.51480 0.26933 0.51630 0.26388 0.51807 0.23080 0.51803 0.23124 0.51942 0.24996 0.51941 0.25005 0.51963 0.24805</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.5145 -0.0061 0.0220</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5150</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.4693 -95.0012 -86.8725</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0337 -0.1301 -2.6644</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.3117 -7.2202 0.9085 0.0337 -0.1301 -2.6644</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">96.7504 -1.7155 1.7719 5.8920 -0.0138 0.6827 29.4894 1.5015 2.4136 -7.7515</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4642.0881 -873.8065 -628.5527 5.2909 -17.6662 6.7378 -33.0158 -8.5364 -44.8524 -1012.6908 -880.5067 -253.7548 -42.9355 -6.1782 -1.7413</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-2.254226"
                                 y3="-0.062014"
                                 z3="0.19793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.730534"
                                 y3="0.906273"
                                 z3="1.340788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.815563"
                                 y3="0.375859"
                                 z3="-1.202605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.71968"
                                 y3="-1.513417"
                                 z3="0.584537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.350781"
                                 y3="2.389438"
                                 z3="1.156966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.3546"
                                 y3="0.406124"
                                 z3="-1.317077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.355129"
                                 y3="-2.61887"
                                 z3="-0.42667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.772613"
                                 y3="-0.0355"
                                 z3="0.124665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.463747"
                                 y3="-0.016923"
                                 z3="0.05942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.898676"
                                 y3="0.004877"
                                 z3="-0.018797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.555149"
                                 y3="0.263735"
                                 z3="-1.258282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.696098"
                                 y3="-0.232516"
                                 z3="1.139545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.96303"
                                 y3="0.283249"
                                 z3="-1.333477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.103718"
                                 y3="-0.211383"
                                 z3="1.057274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.744473"
                                 y3="0.045995"
                                 z3="-0.177809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.301628"
                                 y3="0.536563"
                                 z3="2.293143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.830339"
                                 y3="0.810146"
                                 z3="1.43506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.408923"
                                 y3="1.377164"
                                 z3="-1.4388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.403024"
                                 y3="-0.306241"
                                 z3="-1.969827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.268977"
                                 y3="-1.756655"
                                 z3="1.566913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.816623"
                                 y3="-1.493871"
                                 z3="0.740603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.648853"
                                 y3="2.977333"
                                 z3="2.04451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.259687"
                                 y3="2.503896"
                                 z3="1.024384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.850175"
                                 y3="2.838379"
                                 z3="0.279163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.652635"
                                 y3="0.717178"
                                 z3="-2.335292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.802142"
                                 y3="-0.586945"
                                 z3="-1.130892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.808617"
                                 y3="1.121296"
                                 z3="-0.607266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.267584"
                                 y3="-2.631605"
                                 z3="-0.622071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.641165"
                                 y3="-3.611607"
                                 z3="-0.033218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.874215"
                                 y3="-2.482712"
                                 z3="-1.392839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.94926"
                                 y3="0.447156"
                                 z3="-2.152074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.199338"
                                 y3="-0.431832"
                                 z3="2.095089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.452911"
                                 y3="0.483266"
                                 z3="-2.293145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.702896"
                                 y3="-0.395677"
                                 z3="1.956159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.838315"
                                 y3="0.06154"
                                 z3="-0.238908">
                              <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 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,2,3,4,15,13,14,11,12,9,8,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3/rA:35CCCCCCCC2C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s8;s9;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.571806 0.000000 1.571092 2.599504 0.000000 1.572477 2.535140 2.602391 0.000000 2.634139 1.542005 3.136574 3.961823 0.000000 2.631724 3.154677 1.543585 3.158123 3.750962 0.000000 2.633974 3.961246 3.127695 1.541902 5.252720 3.733805 0.000000 1.483661 2.489849 2.470730 2.487326 3.071903 3.886423 3.079306 0.000000 2.721874 3.563374 3.535656 3.556607 3.862221 5.028935 3.866843 1.238220 0.000000 4.159092 4.908215 4.874739 4.898820 5.012628 6.399218 5.014505 2.675443 1.437224 0.000000 5.035549 5.925071 5.372171 5.863281 5.866872 6.911466 5.754286 3.616086 2.487784 1.426284 0.000000 5.041966 5.548485 6.019485 5.592798 5.687349 7.493678 5.801949 3.619497 2.489286 1.426182 2.452694 0.000000 6.412385 7.234891 6.780489 7.180905 7.106514 8.318554 7.011685 4.965289 3.778259 2.463215 1.410023 2.826122 0.000000 6.417495 6.930840 7.302627 6.962581 6.959510 8.806930 7.050871 4.967826 3.779275 2.463109 2.825882 1.410180 2.445434 0.000000 7.009610 7.676064 7.636306 7.663323 7.590519 9.177187 7.587344 5.525972 4.287756 2.850532 2.451117 2.451291 1.415101 1.415006 0.000000 2.179555 1.107983 3.536978 2.701207 2.174042 4.155165 4.166173 2.714303 3.597661 4.823931 6.022901 5.186477 7.243099 6.566221 7.482901 0.000000 2.185242 1.108015 2.859310 2.712176 2.181878 2.830608 4.171382 3.432483 4.584278 5.965213 6.951770 6.615803 8.287280 8.008465 8.758577 1.774291 0.000000 2.184960 2.837478 1.106235 3.542023 2.786768 2.177934 4.122571 2.667875 3.527092 4.738670 5.090611 5.941396 6.466029 7.153207 7.384659 3.826947 3.255918 0.000000 2.186540 3.540851 1.106381 2.842943 4.128710 2.177658 2.780626 2.668040 3.524192 4.733702 5.041294 5.972829 6.424880 7.177049 7.377135 4.346667 3.857046 1.765185 0.000000 2.178564 2.712076 3.537881 1.107862 4.167113 4.164713 2.173754 2.698436 3.573092 4.794456 5.944400 5.211297 7.170173 6.577145 7.448630 2.405686 3.007275 4.344504 3.824944 0.000000 2.187646 2.701945 2.876469 1.108162 4.171587 2.851920 2.182685 3.431067 4.578969 5.957145 6.905374 6.645729 8.245178 8.029748 8.746830 2.971238 2.406440 3.869659 3.279506 1.773993 0.000000 3.578158 2.188877 4.164038 4.722644 1.105532 4.562998 6.124580 4.035250 4.753360 5.811433 6.734514 6.300047 7.898473 7.532580 8.257888 2.477850 2.542447 3.840775 5.192031 4.773158 4.801617 0.000000 2.873330 2.194516 3.450909 4.296958 1.105063 4.411528 5.435832 2.737749 3.202484 4.160358 4.978138 4.811387 6.145531 6.011650 6.598218 2.562379 3.105752 2.942370 4.262557 4.411949 4.754008 1.787339 0.000000 2.962099 2.207803 2.874167 4.364448 1.105206 3.275231 5.524928 3.549551 4.379853 5.537969 6.181428 6.397797 7.453124 7.633029 8.104622 3.107310 2.531906 2.298096 3.891854 4.807330 4.462660 1.782215 1.787984 0.000000 3.574453 4.152564 2.185019 4.151780 4.504536 1.105595 4.477788 4.655371 5.696570 6.985213 7.301897 8.184149 8.684561 9.436390 9.664929 5.194445 3.860099 2.504700 2.498339 5.198930 3.879276 5.320348 5.098223 3.818865 0.000000 2.921164 3.553936 2.208762 2.852665 4.483561 1.105054 3.257686 4.256480 5.428753 6.818209 7.407402 7.842456 8.810591 9.178424 9.614928 4.386212 3.079022 3.111274 2.557024 3.881147 2.301360 5.236784 5.171799 4.187036 1.781479 0.000000 2.928049 2.856497 2.209608 3.567319 3.280496 1.105185 4.476724 4.261834 5.434872 6.824988 7.442061 7.823356 8.841464 9.163866 9.623005 3.878050 2.285812 2.552537 3.111481 4.411284 3.104819 3.891190 4.143521 2.751294 1.781493 1.786705 0.000000 2.872049 4.302281 3.431924 2.194272 5.435914 4.386399 1.105033 2.746338 3.209128 4.164155 4.837462 4.956783 6.030074 6.126056 6.596343 4.427755 4.758692 4.247344 2.917703 2.561245 3.106271 6.362291 5.392981 5.765201 5.060439 4.114928 5.159787 0.000000 3.578095 4.723041 4.159058 2.188649 6.124818 4.552616 1.105508 4.037939 4.750876 5.804251 6.597024 6.424952 7.776630 7.631785 8.242974 4.768077 4.808520 5.188201 3.838308 2.477860 2.542696 6.908772 6.358174 6.460927 5.299427 3.875988 5.237151 1.787142 0.000000 2.962214 4.356441 2.865494 2.207585 5.523887 3.246945 1.105203 3.564883 4.396722 5.554870 6.085973 6.519566 7.375770 7.736507 8.118809 4.798994 4.444558 3.888091 2.300427 3.107025 2.533281 6.455869 5.771995 5.577649 3.780250 2.716514 4.165082 1.788160 1.782494 0.000000 4.842630 5.857589 4.859024 5.756030 5.763034 6.359053 5.559253 3.581213 2.704223 2.179229 1.095266 3.443033 2.179962 3.921132 3.445557 6.151260 6.811979 4.513030 4.420769 6.039964 6.736510 6.719803 4.961593 5.887566 6.609954 6.906056 6.964897 4.708266 6.483449 5.694425 0.000000 4.854916 5.163636 6.056103 5.258168 5.435368 7.436340 5.646731 3.587777 2.707097 2.179363 3.443183 1.095244 3.921353 2.179981 3.445590 4.608222 6.191539 6.082508 6.141747 4.690412 6.257344 5.927050 4.661519 6.284063 8.240026 7.710495 7.669834 4.923567 6.170181 6.489429 4.344369 0.000000 7.175547 8.061408 7.350614 7.982096 7.863014 8.861767 7.710797 5.781092 4.658130 3.453350 2.172703 3.922001 1.095880 3.439445 2.179646 8.164599 9.089477 6.972355 6.908814 8.068523 9.027618 8.687386 6.908163 8.093107 9.108647 9.388940 9.435315 6.724506 8.497127 7.955775 2.507882 5.017229 0.000000 7.183610 7.571634 8.191477 7.630552 7.625611 9.664119 7.774071 5.784920 4.659556 3.453194 3.921770 2.172721 3.439484 1.095889 2.179593 7.074319 8.633751 8.077542 8.118834 7.114126 8.675587 8.089080 6.695381 8.385721 10.352824 9.995610 9.967007 6.877011 8.260452 8.543074 5.017017 2.507670 4.346449 0.000000 8.105265 8.754096 8.713043 8.740585 8.627217 10.255570 8.622782 6.621629 5.383413 3.946190 3.443717 3.443854 2.182643 2.182522 1.095657 8.537892 9.841008 8.437271 8.429176 8.502647 9.828355 9.260014 7.612006 9.136142 10.718429 10.697453 10.705883 7.608787 9.243154 9.149478 4.351281 4.351219 2.513381 2.513273 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1036968 0.2528911 0.2430137</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= 186 186 186 186 186 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 8515 NPrTT= 42570 LenC2= 7707 LenP2D= 25226.</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= 190 RedAO= T EigKep= 1.08D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35.</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">-582.370798540587</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.489738033502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118939492916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.695992345861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206254312359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.688445564409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007546781452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.710565049631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022119485222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.711923794084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001358744453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.711938649534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014855450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.711942396858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003747324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.712035423758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093026900</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.712035354604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.712035606796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000252192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.712035659063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000052267</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.712035662909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.712035663143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.712035663199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.712035663188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-582.712035663</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">5.800943999725e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.199328194940e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.112431591174e+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=168242625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129200 IEndB=      129200 NGot=   402653184 MDV=   237894400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894400 LenY=   237857859</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.02411533e-01 -2.41592390e-03 8.64421753e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004749409 -0.001746431 0.005570715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003059997 -0.000196851 0.004379139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004009980 0.002193468 -0.007285716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003068695 -0.002220918 0.003828756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001202991 0.005145815 0.000603730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004357347 0.000352798 -0.001207882</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001246204 -0.004670841 -0.002342595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041387057 -0.000830831 0.002918317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039751961 0.000598822 -0.002146775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006868823 -0.000088866 0.000340356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000671216 0.002055636 -0.006852245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001291698 -0.002036679 0.006831606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003127465 0.002745408 -0.009196809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004204493 -0.002629930 0.008762449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011124381 0.000159746 -0.000565682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000643415 -0.001281381 -0.001063340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000477212 -0.000942957 -0.000033707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078139 -0.001690377 0.000560619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000029259 0.001201496 0.001209969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000697970 0.001726651 -0.000271955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000404501 0.000774653 0.000603822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002272851 0.003757293 0.004837867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004722439 -0.000665640 -0.000184368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003025150 0.002904965 -0.004242666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001622110 0.001598014 -0.005504364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002699895 -0.004863758 0.000489713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002748598 0.003826997 0.003118623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004694625 0.000671813 0.000201244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002279489 -0.005766271 0.002035155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003032213 -0.000162148 -0.005106393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003192089 0.000903188 -0.003027658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002754262 -0.000974199 0.003266396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002328441 0.001208105 -0.004062870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002772623 -0.001136405 0.003809995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005402398 0.000079614 -0.000273448</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041387057</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006533903</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-582.717731482437</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.717885050242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000153567805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.717885464895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000414653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718126795673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000241330778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718125306458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001489215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718127166255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001859796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718127161351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000004903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718127176353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718127177683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718127177776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718127177746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-582.718127178</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.793689212116e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.172023405762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.099209382107e+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=168242625.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129200 IEndB=      129200 NGot=   402653184 MDV=   237894400</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894400 LenY=   237857859</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=  18145 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="190">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="190">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.793689212116D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2355.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  2 22:04:13 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.362924 -0.435048 -0.463234 -0.435056 -0.739603 -0.743898 -0.739553 0.097462 -0.199361 0.364977 -0.415766 -0.419504 -0.233406 -0.231457 -0.254834 0.205718 0.202059 0.219033 0.219102 0.205697 0.202100 0.215883 0.244911 0.219784 0.223135 0.226009 0.225992 0.244904 0.215872 0.219819 0.251129 0.250732 0.230618 0.230548 0.232317</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="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               size="190">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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="190">1.17439 0.81392 0.72845 0.54929 0.82522 0.87668 0.87422 -0.03651 -0.05603 -0.07859 1.17432 0.81419 0.72308 0.65429 0.91088 0.85811 0.87662 0.17702 0.06352 0.16539 1.17431 0.81420 0.72227 0.66463 0.86221 0.92547 0.86338 0.08276 0.19893 0.14275 1.17432 0.81419 0.72313 0.65371 0.91154 0.84062 0.89305 0.17827 0.06886 0.16080 1.17423 0.81434 0.72158 0.70319 0.92462 0.86657 0.91724 0.23801 0.14440 0.22255 1.17424 0.81436 0.72264 0.69829 0.86860 0.91976 0.91888 0.13799 0.24364 0.23557 1.17423 0.81434 0.72160 0.70299 0.92470 0.88878 0.89498 0.23854 0.18003 0.18661 1.17454 0.81369 0.75473 0.31861 0.95457 0.78550 0.79054 -0.09849 0.19081 0.22815 1.17442 0.81365 0.74615 0.38669 0.95353 0.81123 0.81588 0.01264 0.23740 0.26076 1.17434 0.81391 0.75799 0.43303 0.89167 0.79758 0.92489 -0.08506 0.19010 -0.25737 1.17440 0.81399 0.75224 0.56146 0.92500 0.76261 0.91610 0.08499 0.24063 0.17197 1.17440 0.81399 0.75231 0.56226 0.92035 0.76289 0.92031 0.07195 0.24177 0.18687 1.17442 0.81415 0.75471 0.52886 0.91844 0.76038 0.92611 0.00832 0.24193 0.10125 1.17442 0.81415 0.75486 0.52737 0.92103 0.76025 0.92355 0.02950 0.24086 0.08082 1.17442 0.81416 0.75433 0.54166 0.93817 0.76014 0.90257 0.14378 0.23533 -0.01408 0.51363 0.28291 0.51474 0.28464 0.51476 0.26616 0.51476 0.26612 0.51363 0.28171 0.51463 0.28499 0.51074 0.27671 0.50912 0.25011 0.51247 0.27052 0.51035 0.26971 0.51228 0.26396 0.51224 0.26446 0.50918 0.25004 0.51073 0.27651 0.51249 0.27041 0.51491 0.23966 0.51493 0.24012 0.51602 0.25718 0.51602 0.25729 0.51593 0.25548</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">0.328960 -0.417401 -0.450917 -0.418497 -0.726716 -0.733968 -0.726802 0.087350 -0.212338 0.358929 -0.403397 -0.407119 -0.228587 -0.226803 -0.250458 0.203456 0.200620 0.219077 0.219129 0.204665 0.200381 0.212555 0.240773 0.217016 0.219933 0.223763 0.223296 0.240777 0.212760 0.217092 0.245430 0.244949 0.226800 0.226695 0.228597</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.29145630e-01 -6.52592157e-03 9.84768653e-03</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">-0.5824 -0.0166 0.0250</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5832</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.7862 -95.6449 -86.6206</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0686 -0.1656 -2.0177</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.8977 -7.9610 1.0633 0.0686 -0.1656 -2.0177</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">95.3906 -2.0668 1.5277 1.6859 0.2850 0.5707 29.8298 1.5455 2.5811 -5.9100</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4798.6885 -880.8991 -658.1709 6.0606 -15.9255 6.6925 -49.1002 -7.2037 -56.9714 -1054.0985 -909.1803 -263.9767 -40.8674 -5.3322 -2.5499</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">-582.7181272</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.898E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.855E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.1282546,-5.9187964,0.7905418,0.0510048,-0.1231144,-1.5000956</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2291456 -0.0065259 0.0098477</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="-2.25422615"
                        y3="-0.06201364"
                        z3="0.19792978">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000028337 -0.000006877 -0.000001751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000007851 0.000017683 0.000027436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018918 0.000024236 -0.000014189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020734 -0.000017589 -0.000001311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000013860 0.000007023 0.000005059</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009947 -0.000006501 0.000004802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000016988 -0.000009309 -0.000006685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000022548 -0.000002153 -0.000000738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006429 -0.000002862 -0.000002459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000028856 0.000002978 -0.000008780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000017888 0.000003357 0.000002639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000032561 -0.000000421 0.000000810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008450 0.000000391 0.000013088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000018372 0.000000201 -0.000003997</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003620 0.000003179 -0.000007229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011835 -0.000005383 -0.000002741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013782 -0.000010099 0.000003770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004604 0.000000886 -0.000000087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000004092 0.000008449 0.000006788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010757 -0.000004502 -0.000009143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005071 0.000004345 -0.000000726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012761 -0.000006620 0.000005064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009735 -0.000010805 0.000004915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002518 -0.000001079 0.000002652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001523 0.000007168 0.000001033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000001560 -0.000001990 -0.000001178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002405 -0.000005330 -0.000004729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000002929 0.000007967 -0.000000573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000009650 0.000002051 -0.000006020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003449 -0.000006023 0.000001511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003869 0.000004654 0.000000219</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005005 -0.000003727 -0.000002449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003585 0.000006002 -0.000001901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000001104 -0.000001759 -0.000001468</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                  </atom>
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                        id="a2"
                        x3="-2.73053443"
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                        z3="1.34078796"/>
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                        z3="-1.2026054"/>
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                        y3="0.40612387"
                        z3="-1.31707678"/>
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                        y3="-2.61886964"
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                  <atom elementType="C"
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                        x3="-0.77261288"
                        y3="-0.03550023"
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                  <atom elementType="C"
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                        x3="0.4637473"
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                        y3="-0.23251624"
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                        id="a13"
                        x3="3.96302982"
                        y3="0.28324909"
                        z3="-1.33347687"/>
                  <atom elementType="C"
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                        x3="4.10371819"
                        y3="-0.21138328"
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                        z3="-0.17780913"/>
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                        x3="5.83831495"
                        y3="0.0615399"
                        z3="-0.23890805"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
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                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
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                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
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                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
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                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,2,3,4,15,13,14,11,12,9,8,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3/rA:35CCCCCCCC2C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s8;s9;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144908</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20)]</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="-2.25423"
                        y3="-0.06201"
                        z3="0.19793"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.73053"
                        y3="0.90627"
                        z3="1.34079"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.81556"
                        y3="0.37586"
                        z3="-1.20261"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.71968"
                        y3="-1.51342"
                        z3="0.58454"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.35078"
                        y3="2.38944"
                        z3="1.15697"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-4.3546"
                        y3="0.40612"
                        z3="-1.31708"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.35513"
                        y3="-2.61887"
                        z3="-0.42667"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.77261"
                        y3="-0.0355"
                        z3="0.12467"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.46375"
                        y3="-0.01692"
                        z3="0.05942"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.89868"
                        y3="0.00488"
                        z3="-0.0188"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.55515"
                        y3="0.26374"
                        z3="-1.25828"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.6961"
                        y3="-0.23252"
                        z3="1.13955"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.96303"
                        y3="0.28325"
                        z3="-1.33348"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.10372"
                        y3="-0.21138"
                        z3="1.05727"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.74447"
                        y3="0.0460"
                        z3="-0.17781"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.30163"
                        y3="0.53656"
                        z3="2.29314"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.83034"
                        y3="0.81015"
                        z3="1.43506"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.40892"
                        y3="1.37716"
                        z3="-1.4388"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.40302"
                        y3="-0.30624"
                        z3="-1.96983"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.26898"
                        y3="-1.75666"
                        z3="1.56691"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.81662"
                        y3="-1.49387"
                        z3="0.7406"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.64885"
                        y3="2.97733"
                        z3="2.04451"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.25969"
                        y3="2.5039"
                        z3="1.02438"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.85018"
                        y3="2.83838"
                        z3="0.27916"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.65264"
                        y3="0.71718"
                        z3="-2.33529"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.80214"
                        y3="-0.58695"
                        z3="-1.13089"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.80862"
                        y3="1.1213"
                        z3="-0.60727"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.26758"
                        y3="-2.63161"
                        z3="-0.62207"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.64116"
                        y3="-3.61161"
                        z3="-0.03322"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.87422"
                        y3="-2.48271"
                        z3="-1.39284"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.94926"
                        y3="0.44716"
                        z3="-2.15207"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.19934"
                        y3="-0.43183"
                        z3="2.09509"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.45291"
                        y3="0.48327"
                        z3="-2.29314"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.7029"
                        y3="-0.39568"
                        z3="1.95616"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.83832"
                        y3="0.06154"
                        z3="-0.23891"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <formula concise="C 15 H 20"/>
               <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/C15H20/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,2,3,4,15,13,14,11,12,9,8,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3/rA:35CCCCCCCC2C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s8;s9;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;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-10159.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=000144908-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">000144908</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">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">0.000224 0.000057 0.082842 0.029283</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">-1.273190e-05</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">910.7269901207</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">440</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">190</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="-2.254226"
                                 y3="-0.062014"
                                 z3="0.19793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.730534"
                                 y3="0.906273"
                                 z3="1.340788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.815563"
                                 y3="0.375859"
                                 z3="-1.202605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.71968"
                                 y3="-1.513417"
                                 z3="0.584537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.350781"
                                 y3="2.389438"
                                 z3="1.156966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-4.3546"
                                 y3="0.406124"
                                 z3="-1.317077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.355129"
                                 y3="-2.61887"
                                 z3="-0.42667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.772613"
                                 y3="-0.0355"
                                 z3="0.124665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.463747"
                                 y3="-0.016923"
                                 z3="0.05942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.898676"
                                 y3="0.004877"
                                 z3="-0.018797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.555149"
                                 y3="0.263735"
                                 z3="-1.258282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.696098"
                                 y3="-0.232516"
                                 z3="1.139545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.96303"
                                 y3="0.283249"
                                 z3="-1.333477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.103718"
                                 y3="-0.211383"
                                 z3="1.057274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.744473"
                                 y3="0.045995"
                                 z3="-0.177809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.301628"
                                 y3="0.536563"
                                 z3="2.293143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.830339"
                                 y3="0.810146"
                                 z3="1.43506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.408923"
                                 y3="1.377164"
                                 z3="-1.4388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.403024"
                                 y3="-0.306241"
                                 z3="-1.969827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.268977"
                                 y3="-1.756655"
                                 z3="1.566913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.816623"
                                 y3="-1.493871"
                                 z3="0.740603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.648853"
                                 y3="2.977333"
                                 z3="2.04451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.259687"
                                 y3="2.503896"
                                 z3="1.024384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.850175"
                                 y3="2.838379"
                                 z3="0.279163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.652635"
                                 y3="0.717178"
                                 z3="-2.335292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.802142"
                                 y3="-0.586945"
                                 z3="-1.130892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.808617"
                                 y3="1.121296"
                                 z3="-0.607266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.267584"
                                 y3="-2.631605"
                                 z3="-0.622071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.641165"
                                 y3="-3.611607"
                                 z3="-0.033218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.874215"
                                 y3="-2.482712"
                                 z3="-1.392839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.94926"
                                 y3="0.447156"
                                 z3="-2.152074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.199338"
                                 y3="-0.431832"
                                 z3="2.095089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.452911"
                                 y3="0.483266"
                                 z3="-2.293145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.702896"
                                 y3="-0.395677"
                                 z3="1.956159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.838315"
                                 y3="0.06154"
                                 z3="-0.238908">
                              <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 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,2,3,4,15,13,14,11,12,9,8,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3/rA:35CCCCCCCC2C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s8;s9;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 1.571806 0.000000 1.571092 2.599503 0.000000 1.572477 2.535140 2.602390 0.000000 2.634139 1.542006 3.136574 3.961823 0.000000 2.631724 3.154677 1.543585 3.158122 3.750962 0.000000 2.633974 3.961246 3.127695 1.541903 5.252720 3.733805 0.000000 1.483660 2.489849 2.470730 2.487326 3.071902 3.886423 3.079306 0.000000 2.721874 3.563373 3.535655 3.556606 3.862221 5.028934 3.866843 1.238220 0.000000 4.159091 4.908215 4.874739 4.898820 5.012628 6.399218 5.014506 2.675443 1.437225 0.000000 5.035549 5.925071 5.372171 5.863282 5.866872 6.911466 5.754287 3.616087 2.487784 1.426284 0.000000 5.041966 5.548484 6.019485 5.592798 5.687349 7.493677 5.801949 3.619496 2.489285 1.426181 2.452694 0.000000 6.412385 7.234891 6.780489 7.180905 7.106514 8.318554 7.011685 4.965289 3.778260 2.463216 1.410023 2.826122 0.000000 6.417494 6.930839 7.302627 6.962581 6.959509 8.806929 7.050871 4.967826 3.779275 2.463109 2.825881 1.410181 2.445433 0.000000 7.009610 7.676063 7.636305 7.663323 7.590519 9.177187 7.587344 5.525972 4.287756 2.850533 2.451117 2.451292 1.415101 1.415005 0.000000 2.179555 1.107983 3.536977 2.701207 2.174042 4.155165 4.166174 2.714303 3.597661 4.823931 6.022901 5.186476 7.243099 6.566221 7.482901 0.000000 2.185243 1.108016 2.859310 2.712176 2.181878 2.830608 4.171383 3.432483 4.584278 5.965213 6.951771 6.615803 8.287280 8.008465 8.758577 1.774292 0.000000 2.184960 2.837478 1.106235 3.542022 2.786769 2.177933 4.122571 2.667874 3.527092 4.738670 5.090611 5.941395 6.466029 7.153206 7.384659 3.826947 3.255918 0.000000 2.186540 3.540851 1.106381 2.842942 4.128710 2.177658 2.780626 2.668040 3.524191 4.733702 5.041294 5.972828 6.424880 7.177049 7.377134 4.346667 3.857046 1.765185 0.000000 2.178564 2.712075 3.537881 1.107863 4.167114 4.164713 2.173755 2.698436 3.573092 4.794455 5.944400 5.211297 7.170173 6.577145 7.448630 2.405686 3.007275 4.344504 3.824944 0.000000 2.187646 2.701944 2.876468 1.108162 4.171587 2.851920 2.182685 3.431067 4.578969 5.957145 6.905375 6.645728 8.245178 8.029748 8.746830 2.971238 2.406440 3.869659 3.279506 1.773993 0.000000 3.578159 2.188878 4.164038 4.722645 1.105532 4.562999 6.124581 4.035250 4.753360 5.811433 6.734515 6.300047 7.898473 7.532580 8.257888 2.477850 2.542447 3.840775 5.192032 4.773159 4.801617 0.000000 2.873331 2.194516 3.450909 4.296958 1.105063 4.411527 5.435833 2.737749 3.202485 4.160358 4.978138 4.811387 6.145531 6.011650 6.598218 2.562380 3.105752 2.942370 4.262557 4.411950 4.754008 1.787339 0.000000 2.962100 2.207803 2.874168 4.364448 1.105206 3.275231 5.524929 3.549551 4.379853 5.537969 6.181428 6.397796 7.453124 7.633029 8.104623 3.107310 2.531906 2.298097 3.891855 4.807331 4.462660 1.782215 1.787984 0.000000 3.574454 4.152565 2.185020 4.151779 4.504537 1.105595 4.477788 4.655371 5.696570 6.985213 7.301898 8.184149 8.684562 9.436390 9.664929 5.194446 3.860099 2.504700 2.498340 5.198931 3.879276 5.320349 5.098223 3.818865 0.000000 2.921164 3.553936 2.208762 2.852665 4.483561 1.105054 3.257686 4.256480 5.428753 6.818209 7.407403 7.842455 8.810591 9.178424 9.614928 4.386212 3.079022 3.111274 2.557024 3.881147 2.301360 5.236784 5.171799 4.187037 1.781479 0.000000 2.928050 2.856498 2.209608 3.567319 3.280496 1.105185 4.476724 4.261834 5.434872 6.824988 7.442062 7.823356 8.841465 9.163866 9.623005 3.878051 2.285812 2.552538 3.111481 4.411284 3.104819 3.891191 4.143521 2.751295 1.781493 1.786705 0.000000 2.872048 4.302281 3.431923 2.194272 5.435914 4.386399 1.105033 2.746338 3.209127 4.164154 4.837463 4.956783 6.030074 6.126056 6.596343 4.427754 4.758692 4.247344 2.917703 2.561245 3.106271 6.362291 5.392981 5.765201 5.060439 4.114928 5.159787 0.000000 3.578095 4.723041 4.159058 2.188650 6.124819 4.552616 1.105508 4.037939 4.750875 5.804250 6.597025 6.424952 7.776630 7.631785 8.242973 4.768077 4.808521 5.188201 3.838308 2.477860 2.542697 6.908773 6.358174 6.460928 5.299428 3.875989 5.237151 1.787142 0.000000 2.962214 4.356441 2.865494 2.207585 5.523888 3.246945 1.105202 3.564884 4.396722 5.554870 6.085973 6.519566 7.375770 7.736507 8.118809 4.798994 4.444558 3.888091 2.300427 3.107025 2.533281 6.455869 5.771995 5.577650 3.780250 2.716515 4.165082 1.788160 1.782494 0.000000 4.842630 5.857589 4.859024 5.756030 5.763034 6.359053 5.559253 3.581213 2.704223 2.179229 1.095267 3.443033 2.179962 3.921132 3.445558 6.151260 6.811979 4.513029 4.420769 6.039964 6.736510 6.719803 4.961593 5.887566 6.609954 6.906056 6.964898 4.708265 6.483449 5.694425 0.000000 4.854916 5.163636 6.056103 5.258168 5.435368 7.436340 5.646731 3.587777 2.707097 2.179364 3.443183 1.095245 3.921354 2.179982 3.445591 4.608222 6.191539 6.082508 6.141747 4.690412 6.257343 5.927050 4.661519 6.284063 8.240026 7.710495 7.669835 4.923567 6.170181 6.489429 4.344370 0.000000 7.175547 8.061407 7.350614 7.982096 7.863014 8.861767 7.710797 5.781092 4.658131 3.453351 2.172702 3.922002 1.095880 3.439445 2.179647 8.164599 9.089477 6.972354 6.908813 8.068524 9.027618 8.687386 6.908163 8.093108 9.108647 9.388940 9.435315 6.724505 8.497127 7.955775 2.507882 5.017230 0.000000 7.183610 7.571634 8.191476 7.630552 7.625610 9.664119 7.774071 5.784920 4.659556 3.453193 3.921769 2.172721 3.439484 1.095889 2.179592 7.074319 8.633751 8.077542 8.118834 7.114126 8.675587 8.089080 6.695381 8.385721 10.352824 9.995610 9.967007 6.877011 8.260451 8.543074 5.017017 2.507671 4.346449 0.000000 8.105265 8.754095 8.713043 8.740585 8.627217 10.255569 8.622782 6.621629 5.383413 3.946190 3.443717 3.443854 2.182643 2.182522 1.095657 8.537892 9.841009 8.437271 8.429176 8.502647 9.828356 9.260014 7.612006 9.136142 10.718429 10.697453 10.705883 7.608787 9.243154 9.149478 4.351282 4.351220 2.513382 2.513273 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20</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="2.023679"
                                 y3="0.028982"
                                 z3="-0.224579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.497103"
                                 y3="1.381271"
                                 z3="-0.870923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.590948"
                                 y3="-0.146789"
                                 z3="1.229945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.485519"
                                 y3="-1.135542"
                                 z3="-1.174985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.120245"
                                 y3="2.658046"
                                 z3="-0.092717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.13045"
                                 y3="-0.165895"
                                 z3="1.340512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.123151"
                                 y3="-2.558812"
                                 z3="-0.705459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.542394"
                                 y3="0.022776"
                                 z3="-0.140887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.693682"
                                 y3="0.012674"
                                 z3="-0.068761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.128271"
                                 y3="0.000145"
                                 z3="0.017322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.779675"
                                 y3="-0.272958"
                                 z3="1.256424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.930412"
                                 y3="0.259209"
                                 z3="-1.133091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.187232"
                                 y3="-0.286325"
                                 z3="1.338703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.337679"
                                 y3="0.244412"
                                 z3="-1.043697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.973384"
                                 y3="-0.02823"
                                 z3="0.19072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.064057"
                                 y3="1.435173"
                                 z3="-1.889349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.5964"
                                 y3="1.332555"
                                 z3="-1.000808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.186687"
                                 y3="0.669118"
                                 z3="1.858136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.180299"
                                 y3="-1.083866"
                                 z3="1.651053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.03075"
                                 y3="-0.9540"
                                 z3="-2.16876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.581893"
                                 y3="-1.053412"
                                 z3="-1.313701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.415834"
                                 y3="3.558616"
                                 z3="-0.661755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.02983"
                                 y3="2.707746"
                                 z3="0.079591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.623614"
                                 y3="2.707015"
                                 z3="0.889984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.432788"
                                 y3="-0.30035"
                                 z3="2.395431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.575814"
                                 y3="-0.994821"
                                 z3="0.761135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.582843"
                                 y3="0.777769"
                                 z3="0.985163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.036334"
                                 y3="-2.650882"
                                 z3="-0.528119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.406228"
                                 y3="-3.302353"
                                 z3="-1.473028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.646082"
                                 y3="-2.83132"
                                 z3="0.229289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.170145"
                                 y3="-0.472633"
                                 z3="2.144237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.437559"
                                 y3="0.469969"
                                 z3="-2.088203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.673189"
                                 y3="-0.498138"
                                 z3="2.297834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.940519"
                                 y3="0.445383"
                                 z3="-1.936539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-6.066963"
                                 y3="-0.039365"
                                 z3="0.257244">
                              <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 a3" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 20"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,2,3,4,15,13,14,11,12,9,8,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3/rA:35CCCCCCCC2C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s8;s9;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1036968 0.2528912 0.2430137</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= 8515 NPrTT= 42570 LenC2= 7707 LenP2D= 25226.</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= 190 RedAO= T EigKep= 1.08D-03 NBF= 190</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190</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= 185 185 185 185 185 MxSgAt= 35 MxSgA2= 35.</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">-582.397917005188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.508402371518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110485366329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.702846644295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194444272777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.693121947371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009724696924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.716224885675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023102938305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.717842238171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001617352495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.717890754930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048516760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.717900444581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009689651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718089903220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000189458639</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718090079763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718090188106</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000108343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718090321380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000133274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718090330585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718090331162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718090331198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-582.718090331198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-582.718090331</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">5.793691970946e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.172023787278e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.099209509731e+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=168242945.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      129520 IEndB=      129520 NGot=   402653184 MDV=   237894080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   237894080 LenY=   237857539</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=  18145 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652640 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=168123621.</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= 18145 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 7.43D-15 1.00D-09 XBig12= 4.96D+02 1.71D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 7.43D-15 1.00D-09 XBig12= 1.64D+02 2.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 7.43D-15 1.00D-09 XBig12= 8.60D-01 8.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 7.43D-15 1.00D-09 XBig12= 3.03D-04 1.74D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 4 Test12= 7.43D-15 1.00D-09 XBig12= 3.52D-08 2.66D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.43D-15 1.00D-09 XBig12= 1.75D-12 1.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.43D-15 1.00D-09 XBig12= 6.86D-16 2.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 481 with 108 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 169.58 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">249.750 0.066 116.669 -2.087 -7.331 142.307</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">437.054 0.762 170.270 -9.539 -22.752 266.579</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">PT1875.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Mon Oct  2 22:12:09 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.92945 -9.92886 -9.90737 -9.90729 -9.90705 -9.90694 -9.90682 -9.89899 -9.89691 -9.89289 -9.89283 -9.89192 -9.88299 -9.87721 -9.87715 -0.77906 -0.75746 -0.70190 -0.67495 -0.67446 -0.67052 -0.65262 -0.61095 -0.56639 -0.55449 -0.54511 -0.53283 -0.50359 -0.47594 -0.43354 -0.42376 -0.41630 -0.40378 -0.38922 -0.38591 -0.37357 -0.37301 -0.35782 -0.35529 -0.34847 -0.33318 -0.32537 -0.32175 -0.31323 -0.30768 -0.30369 -0.29970 -0.28917 -0.28672 -0.27692 -0.27309 -0.25997 -0.22689 -0.22076 -0.19619</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="135">-0.05496 -0.03717 0.02190 0.04762 0.07447 0.09221 0.09658 0.10024 0.10695 0.11758 0.12660 0.13276 0.13350 0.13937 0.14192 0.14466 0.14993 0.15375 0.15612 0.15923 0.16212 0.16835 0.16855 0.17216 0.18442 0.18815 0.18893 0.20042 0.21144 0.21316 0.22161 0.22691 0.23109 0.23796 0.24181 0.25458 0.26044 0.26658 0.27419 0.27888 0.28254 0.29747 0.30995 0.31330 0.32329 0.32397 0.33371 0.33655 0.34613 0.35161 0.35602 0.36590 0.37476 0.38486 0.38918 0.39445 0.39992 0.40096 0.41198 0.41689 0.42311 0.43020 0.44095 0.45074 0.47298 0.48007 0.48111 0.49620 0.51087 0.53106 0.54936 0.55528 0.58783 0.59412 0.60084 0.61586 0.63559 0.64300 0.64597 0.66641 0.68401 0.71541 0.72197 0.77588 0.85232 0.86598 0.90248 0.90995 0.92571 0.92990 0.93917 0.94929 0.95420 0.97654 0.99826 1.00374 1.01236 1.04736 1.05750 1.06599 1.08087 1.10400 1.10557 1.11587 1.14445 1.14867 1.15299 1.15703 1.15850 1.19868 1.20078 1.23001 1.23573 1.29341 1.30051 1.31867 1.33221 1.39702 1.44726 1.48227 22.32842 22.46111 22.53960 22.55161 22.57706 22.59866 22.60989 22.64699 22.66519 22.66786 22.67892 22.68196 22.73030 22.77136 22.88228</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">0.329062 -0.417289 -0.450697 -0.418577 -0.726744 -0.734095 -0.726823 0.087295 -0.212326 0.358924 -0.403371 -0.407118 -0.228590 -0.226800 -0.250462 0.203451 0.200596 0.219035 0.219064 0.204676 0.200368 0.212551 0.240763 0.217018 0.219948 0.223761 0.223301 0.240777 0.212766 0.217082 0.245419 0.244944 0.226800 0.226692 0.228599</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">0.329062 -0.013241 -0.012597 -0.013532 -0.056412 -0.067085 -0.056198 0.087295 -0.212326 0.358924 -0.157952 -0.162175 -0.001791 -0.000109 -0.021863</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.29170872e-01 -1.87363205e-03 -1.25266196e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.49749670e+02 6.55810708e-02 1.16668696e+02 -2.08650810e+00 -7.33131867e+00 1.42307431e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-13.0149 -4.2129 -0.0003 0.0006 0.0006 6.2936 8.3907 38.2945 47.0725</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">5.5846 38.2029 47.0531 72.0346 98.3111 117.1610 121.5400 145.0881 183.7809 215.4095 230.1403 262.2741 263.8355 308.4804 315.6375 319.8097 384.2708 402.5273 410.0454 464.5702 500.7075 529.0433 532.7490 574.3285 618.2179 636.0886 698.4894 734.2205 749.2944 774.5863 791.0553 803.9849 854.3258 905.5088 907.7283 926.0641 944.8392 979.2397 986.4594 996.3618 1017.1692 1021.2453 1026.4223 1044.1684 1055.5999 1073.8582 1077.4926 1087.5150 1149.4590 1165.6467 1171.8707 1177.9453 1186.0858 1255.0898 1262.6947 1275.4782 1301.9967 1310.4706 1317.8451 1336.9603 1346.8424 1367.5242 1390.1369 1390.7736 1394.1318 1432.9664 1457.1074 1462.6661 1474.2227 1476.6754 1480.7142 1481.6661 1485.6094 1487.1743 1489.6250 1495.6884 1574.6247 1609.2022 2244.5492 2976.1922 2979.6149 2980.6391 2981.6212 2984.4237 2997.6306 3025.9538 3032.6792 3040.9281 3072.2069 3072.5333 3073.3684 3078.1133 3080.6534 3081.4783 3125.1041 3133.3388 3147.3495 3155.9572 3167.5976</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.5640 3.7675 3.6063 2.4102 2.4013 2.5066 3.9187 1.6897 2.3768 1.4500 1.0507 2.2250 1.7976 2.6730 2.1431 2.9391 3.3987 2.8515 3.4523 5.8712 3.3065 4.2629 4.3672 3.5254 6.5785 3.5750 1.8317 2.2255 1.2343 1.7598 1.1736 1.7536 1.2466 2.2230 1.7048 1.4532 2.1813 1.3793 6.1943 1.3151 1.6157 1.7777 2.0581 1.7302 2.6543 1.5646 1.6007 2.6230 2.1111 2.5301 1.0551 2.8307 1.1302 1.1704 2.2794 1.1674 1.3754 1.3974 1.4402 1.4057 1.5932 5.3893 1.2098 1.2250 1.2073 2.3724 1.0707 1.0545 1.1020 1.0432 1.0689 2.0505 1.0482 1.0835 1.0523 1.0644 5.7665 6.0914 11.9692 1.0545 1.0414 1.0400 1.0389 1.0513 1.0606 1.1014 1.1007 1.1006 1.0990 1.0988 1.0985 1.1004 1.1004 1.1003 1.0845 1.0879 1.0928 1.0968 1.1016</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0001 0.0032 0.0047 0.0074 0.0137 0.0203 0.0341 0.0210 0.0473 0.0396 0.0328 0.0902 0.0737 0.1499 0.1258 0.1771 0.2957 0.2722 0.3420 0.7466 0.4884 0.7030 0.7303 0.6851 1.4814 0.8522 0.5265 0.7069 0.4083 0.6221 0.4327 0.6679 0.5361 1.0739 0.8276 0.7343 1.1473 0.7793 3.5514 0.7692 0.9849 1.0924 1.2775 1.1115 1.7426 1.0630 1.0949 1.8278 1.6434 2.0254 0.8537 2.3142 0.9368 1.0863 2.1412 1.1190 1.3737 1.4139 1.4737 1.4804 1.7028 5.9382 1.3775 1.3960 1.3825 2.8702 1.3393 1.3292 1.4111 1.3402 1.3807 2.6523 1.3631 1.4120 1.3757 1.4030 8.4240 9.2937 35.5282 5.5032 5.4476 5.4440 5.4417 5.5168 5.6152 5.9421 5.9642 5.9966 6.1116 6.1117 6.1136 6.1427 6.1530 6.1559 6.2404 6.2932 6.3779 6.4366 6.5124</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0010 0.4958 0.6087 0.0539 0.0097 1.0783 0.1892 0.0403 0.3976 0.0964 0.0476 0.4896 0.4662 0.0657 0.3595 1.1251 0.8153 0.0009 0.1545 3.2131 1.5599 4.1139 4.3344 1.1414 0.0301 5.1093 42.9668 13.6780 4.8989 67.2117 2.8688 16.6560 0.0001 5.1238 14.5134 7.0760 1.8684 0.0011 0.0260 0.2284 7.0002 13.3986 3.6591 6.8982 1.0176 0.0169 10.3818 4.0959 1.1766 3.8957 0.0154 3.5987 0.0374 0.2666 0.1431 2.0934 8.0331 0.2445 0.1427 11.2859 8.9566 0.0380 32.0195 1.7360 15.0490 5.5867 1.6735 4.1158 31.2279 0.3063 20.1268 25.9543 0.6767 7.7962 11.8367 2.9031 2.4206 20.8552 19.9773 18.4007 26.0152 30.5894 11.4913 97.9312 11.4425 0.2308 47.5867 13.4548 37.0622 17.0591 91.4003 6.2077 100.4779 39.7049 2.2155 3.8807 22.9312 34.6349 18.4911</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="10395">0.00 -0.01 0.00 0.00 -0.04 -0.06 0.00 0.06 0.01 0.00 -0.05 0.05 0.00 0.00 -0.12 0.00 0.06 0.00 -0.01 -0.03 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.05 0.00 0.21 0.05 0.00 -0.21 -0.05 0.00 0.21 0.05 0.00 0.00 0.00 0.00 -0.08 -0.06 0.00 -0.04 -0.06 0.01 0.09 -0.03 0.00 0.08 0.05 0.00 -0.09 0.04 0.00 -0.06 0.05 0.00 -0.03 -0.16 0.01 0.01 -0.11 0.01 0.04 -0.12 0.01 0.10 0.01 0.00 0.03 0.04 0.01 0.04 -0.04 -0.01 -0.02 0.11 -0.01 -0.06 0.15 -0.01 0.01 0.13 0.00 -0.37 -0.08 0.00 0.38 0.08 0.00 -0.38 -0.09 0.00 0.38 0.08 0.00 0.00 0.00 0.00 0.06 0.01 0.10 0.01 -0.02 -0.01 0.03 0.00 -0.10 0.01 0.02 0.23 0.05 -0.02 -0.01 -0.10 -0.01 -0.22 0.04 0.03 0.00 0.15 0.01 0.00 0.13 0.01 0.00 0.06 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.11 -0.01 -0.01 -0.12 -0.01 0.00 -0.18 -0.02 0.08 0.04 -0.01 0.09 -0.09 -0.04 0.07 0.08 -0.01 -0.09 0.08 0.02 -0.08 0.04 0.02 -0.09 -0.09 0.02 0.30 0.02 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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="99">8.04 54.97 67.70 103.64 141.45 168.57 174.87 208.75 264.42 309.93 331.12 377.35 379.60 443.83 454.13 460.13 552.88 579.15 589.96 668.41 720.41 761.17 766.51 826.33 889.48 915.19 1004.97 1056.38 1078.07 1114.46 1138.15 1156.75 1229.18 1302.82 1306.02 1332.40 1359.41 1408.91 1419.29 1433.54 1463.48 1469.34 1476.79 1502.32 1518.77 1545.04 1550.27 1564.69 1653.81 1677.10 1686.06 1694.80 1706.51 1805.79 1816.73 1835.13 1873.28 1885.47 1896.08 1923.59 1937.80 1967.56 2000.09 2001.01 2005.84 2061.72 2096.45 2104.45 2121.07 2124.60 2130.41 2131.78 2137.46 2139.71 2143.24 2151.96 2265.53 2315.28 3229.40 4282.07 4287.00 4288.47 4289.88 4293.91 4312.92 4353.67 4363.34 4375.21 4420.21 4420.68 4421.89 4428.71 4432.37 4433.55 4496.32 4508.17 4528.33 4540.71 4557.46</array>
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               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.302753</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.319312</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.320256</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.256293</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-582.415337</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-582.398779</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-582.397835</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-582.461798</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">200.371</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">62.237</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">134.622</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">41.787</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">32.827</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">198.594</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">56.276</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">60.008</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.987</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">9.169</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.350</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.979</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.938</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.967</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.097</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.488</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.147</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.076</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.908</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.736</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.862</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.290</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.818</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.997</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.652</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.795</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.878</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.742</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.647</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.739</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.636</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.698</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.658</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.370</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.703</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.333</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.636</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.311</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.753</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.504</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.022</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.768</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.465</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.953</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.774</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.448</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.926</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.822</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.329</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.753</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.856</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.248</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.656</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</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">0.589</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.888</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.178</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.581</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.931</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.087</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.496</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.993</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.419</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.234607e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.370340</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.207027</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.632512e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.801069</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.660040</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">0.111304e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.046510</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.527773</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.333243e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.522762</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.019214</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">0.5825 -0.0048 -0.0318</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5834</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.0558 -95.6342 -86.6302</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0036 -0.2002 -2.0425</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.7176 -7.8608 1.1432 0.0036 -0.2002 -2.0425</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.6324 0.8055 1.9220 19.9457 0.2219 0.6043 -9.6091 -1.0323 -2.1461 7.0860</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4736.8775 -925.1295 -618.6757 -0.1458 -7.9991 1.4047 -0.5690 3.0999 -12.5507 -1064.4301 -893.9483 -261.5164 -30.3394 -3.5699 -0.6497</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="135">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="55">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-582.7180903</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.718E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.724E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3027533</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3193116</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2292194 -0.0065128 0.0097869</array>
                  <array dataType="xsd:double"
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                        x3="5.838315"
                        y3="0.06154"
                        z3="-0.238908"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20/c1-4-15(5-2,6-3)13-12-14-10-8-7-9-11-14/h7-11H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,6,7,2,3,4,15,13,14,11,12,9,8,10,1/E:(1,2,3)(4,5,6)(8,9)(10,11)/CRV:7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.3/rA:35CCCCCCCC2C2C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s2;s3;s4;s1;s8;s9;s10;s10;s11;s12;s13s14;s2;s2;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
