<?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">000226411</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-1.2615"
                        y3="1.4361"
                        z3="0.0850"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.6820"
                        y3="0.8175"
                        z3="0.1105"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.8572"
                        y3="-1.5032"
                        z3="-0.4122"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8114"
                        y3="-0.3779"
                        z3="-0.8232"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.1650"
                        y3="0.3632"
                        z3="0.0917"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4487"
                        y3="-0.9962"
                        z3="-0.1670"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.1573"
                        y3="2.3633"
                        z3="1.3177"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1006"
                        y3="2.2976"
                        z3="-1.1878"/>
                  <atom elementType="C" id="a9" x3="1.1795" y3="0.7327" z3="0.3045"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3772"
                        y3="-2.2618"
                        z3="0.8160"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.6029"
                        y3="-1.9339"
                        z3="-0.1886"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.2088"
                        y3="-0.2095"
                        z3="0.2826"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.9203"
                        y3="-1.5443"
                        z3="0.0370"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6183"
                        y3="0.2192"
                        z3="0.5149"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.3310"
                        y3="0.5974"
                        z3="-0.7810"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.4294"
                        y3="1.5734"
                        z3="-0.1628"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.9378"
                        y3="0.5020"
                        z3="1.1303"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.8261"
                        y3="-2.2114"
                        z3="-1.2516"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.8469"
                        y3="-0.7391"
                        z3="-0.8239"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.5951"
                        y3="-0.0689"
                        z3="-1.8531"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2428"
                        y3="2.9658"
                        z3="1.3127"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.9986"
                        y3="3.0657"
                        z3="1.3516"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.1664"
                        y3="1.7854"
                        z3="2.2493"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.1466"
                        y3="2.8377"
                        z3="-1.1926"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.1281"
                        y3="1.6892"
                        z3="-2.0985"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.8970"
                        y3="3.0470"
                        z3="-1.2613"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.4349"
                        y3="1.7760"
                        z3="0.4758"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.3597"
                        y3="-1.6431"
                        z3="1.7195"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4054"
                        y3="-2.6035"
                        z3="0.6559"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7661"
                        y3="-3.1482"
                        z3="1.0197"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.3942"
                        y3="-2.9833"
                        z3="-0.3856"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.7092"
                        y3="-2.2910"
                        z3="0.0120"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.6421"
                        y3="1.0714"
                        z3="1.2055"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.1756"
                        y3="-0.5824"
                        z3="1.0158"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3649"
                        y3="-0.2485"
                        z3="-1.4759"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.3598"
                        y3="0.9059"
                        z3="-0.5700"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.8232"
                        y3="1.4269"
                        z3="-1.2845"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C15H22"/>
               <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/C15H22/c1-5-12-6-7-13-11(2)8-9-15(3,4)14(13)10-12/h6-7,10-11H,5,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,7,8,14,13,11,4,2,9,3,12,6,5,1/E:(3,4)/CRV:6.3,7.3,10.3,12.3,13.3,14.3/rA:37CCCCC3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3s5;s1;s1;s5;s3;s6;s9;s11s12;s12;s14;s2;s2;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6201.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=000226411.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000226411</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 5 7 8 4 16 17 4 6 10 18 19 20 6 9 11 21 22 23 24 25 26 12 27 28 29 30 13 31 13 14 32 15 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.5496 1.5341 1.546 1.5453 1.5223 1.0976 1.0977 1.5316 1.5169 1.5344 1.0987 1.0967 1.0968 1.4126 1.4105 1.4091 1.0951 1.0965 1.0963 1.0963 1.0956 1.096 1.3956 1.0877 1.0952 1.0953 1.0957 1.3922 1.0879 1.3875 1.4915 1.0865 1.5265 1.0972 1.0973 1.0953 1.0946 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 5 5 7 1 1 1 4 4 16 4 4 4 6 6 10 2 2 2 3 3 19 1 1 6 3 3 5 1 1 1 21 21 22 1 1 1 24 24 25 5 5 12 3 3 3 28 28 29 6 6 13 9 9 13 11 11 12 12 12 12 15 15 33 14 14 14 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">5 7 8 7 8 8 4 16 17 16 17 17 6 10 18 10 18 18 3 19 20 19 20 20 6 9 9 5 11 11 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 28 29 30 29 30 30 13 31 31 13 14 14 12 32 32 15 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">112.0833 106.7435 109.3631 111.579 108.6062 108.3827 112.4144 110.1943 110.0994 109.2802 108.9233 105.6993 112.1045 111.5254 106.6315 110.5198 108.2192 107.6052 111.0631 109.8325 109.7511 110.2698 109.6403 106.1646 121.9169 119.9178 118.1106 122.5295 117.9079 119.5594 112.4944 110.9237 111.1523 106.7635 107.5063 107.7599 111.6454 111.867 111.1465 106.9653 107.1677 107.8014 121.5876 119.9247 118.481 112.0638 110.8171 111.0845 108.1703 107.1411 107.359 121.1633 120.0991 118.7376 119.9269 120.0336 120.0384 119.6463 119.4073 120.9454 112.3466 109.9868 109.9438 109.377 109.353 105.6093 111.2053 110.1815 111.1893 108.1127 107.9165 108.1165</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">5 5 5 7 7 7 8 8 8 2 2 7 7 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 1 1 1 16 16 16 17 17 17 6 6 6 10 10 10 18 18 18 4 4 10 10 18 18 4 4 4 6 6 6 18 18 18 1 1 9 9 1 1 6 6 3 3 5 5 5 5 27 27 6 6 31 31 9 9 14 14 9 9 9 13 13 13 12 12 12 33 33 33 34 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">4 16 17 4 16 17 4 16 17 6 9 6 9 6 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 2 19 20 2 19 20 2 19 20 5 11 5 11 5 11 28 29 30 28 29 30 28 29 30 3 11 3 11 12 27 12 27 13 31 13 31 13 14 13 14 12 32 12 32 11 32 11 32 15 33 34 15 33 34 35 36 37 35 36 37 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">-42.7456 -164.905 78.8885 -165.1933 72.6472 -43.5592 77.755 -44.4045 -160.6109 13.739 -169.0027 133.395 -49.3467 -107.1998 70.0585 -171.4798 -51.9723 67.9013 65.7566 -174.7359 -54.8623 -53.7809 65.7266 -174.3998 174.0478 -66.1153 54.4446 -63.3514 56.4854 177.0453 58.0353 177.8721 -61.568 61.5905 -176.1635 -59.8073 -175.7336 -53.4876 62.8686 -60.7113 61.5347 177.8908 -48.2466 -170.2384 73.2162 76.2877 -45.7041 -162.2496 -166.5092 71.4991 -45.0464 19.7597 -160.8923 -105.3304 74.0176 137.0767 -43.5754 -68.1001 52.8365 172.091 57.3179 178.2546 -62.491 175.2876 -63.7757 55.4787 -2.5947 178.0677 -179.9006 0.7619 -178.2869 0.7623 -0.9253 178.1239 -179.5556 0.548 -0.1876 179.916 0.493 -179.8703 -178.5695 1.0672 -0.2614 -179.8926 179.6364 0.0053 0.1124 179.7378 -179.5242 0.1011 -90.0069 32.0814 147.9661 89.6294 -148.2823 -32.3976 -60.1569 179.9829 60.1282 177.4093 57.5491 -62.3056 62.2051 -57.6551 -177.5098</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">222</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 9045 NPrTT= 44932 LenC2= 8542 LenP2D= 28508.</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= 194 RedAO= T EigKep= 4.38D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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 9 out of a maximum of 222</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="105">0.00101 0.00212 0.00236 0.00270 0.00414 0.00415 0.00696 0.01017 0.01227 0.01492 0.01663 0.02040 0.02063 0.02081 0.02194 0.02224 0.02973 0.03392 0.04205 0.04383 0.04615 0.04774 0.04866 0.05238 0.05301 0.05391 0.05410 0.05457 0.05502 0.05508 0.05547 0.05556 0.05597 0.05615 0.06005 0.07178 0.07996 0.08113 0.08509 0.09408 0.10566 0.12860 0.13532 0.14282 0.15337 0.15935 0.15940 0.15970 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16016 0.16050 0.16100 0.16194 0.16468 0.18121 0.21721 0.21899 0.22425 0.23533 0.24809 0.25045 0.27028 0.28046 0.28222 0.28570 0.28705 0.29226 0.29546 0.29929 0.30527 0.33822 0.33936 0.33954 0.33975 0.33999 0.34030 0.34058 0.34074 0.34098 0.34115 0.34128 0.34143 0.34174 0.34201 0.34213 0.34219 0.34277 0.34380 0.34664 0.34949 0.35054 0.35133 0.36038 0.39819 0.40966 0.43332 0.45595 0.46500 0.48008</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.77495681D-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">0.00056188 0.00000020</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="215">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="215">2.94404 2.92461 2.93982 2.94819 2.91170 2.09344 2.09438 2.92454 2.89542 2.93984 2.09725 2.09295 2.09333 2.69487 2.68581 2.68272 2.08754 2.09154 2.08884 2.08850 2.08785 2.09185 2.67061 2.07414 2.08825 2.09084 2.08792 2.65879 2.07528 2.68061 2.87792 2.07362 2.93426 2.09202 2.09270 2.08872 2.08983 2.08855 1.93611 1.87907 1.91290 1.94196 1.89722 1.89611 1.97387 1.89395 1.90208 1.92587 1.90627 1.85809 1.93929 1.95076 1.88941 1.93802 1.87855 1.86409 1.93554 1.92228 1.91487 1.91298 1.91298 1.86383 2.13769 2.07923 2.06560 2.14579 2.06436 2.07293 1.96045 1.91523 1.93709 1.87494 1.88512 1.88856 1.93713 1.94547 1.92544 1.87563 1.88768 1.89047 2.14658 2.07774 2.05886 1.94406 1.92943 1.93809 1.88825 1.87375 1.88806 2.12845 2.07022 2.08451 2.05741 2.11418 2.11100 2.09538 2.09716 2.09064 1.96327 1.91707 1.91639 1.90184 1.89993 1.86249 1.93551 1.93777 1.93408 1.88758 1.87793 1.88892 -0.75334 -2.89621 1.37035 -2.88195 1.25836 -0.75826 1.34179 -0.80109 -2.81771 0.24175 -2.93961 2.33321 -0.84815 -1.86269 1.23914 -3.00508 -0.92076 1.16572 1.15314 -3.04573 -0.95925 -0.93481 1.14951 -3.04720 -3.12756 -1.03744 1.06357 -1.00885 1.08127 -3.10091 1.10681 -3.08626 -0.98525 1.09451 -3.06801 -1.02122 -3.06364 -0.94297 1.10382 -1.02683 1.09384 3.14063 -0.84520 -2.97131 1.27164 1.33044 -0.79568 -2.83591 -2.90447 1.25260 -0.78763 0.35168 -2.80545 -1.83113 1.29493 2.41752 -0.73961 -1.05943 1.04053 3.13630 1.11691 -3.06632 -0.97055 -3.12287 -1.02292 1.07285 -0.05110 3.10610 3.12996 0.00398 -3.10955 0.03479 -0.00608 3.13826 -3.12650 0.01824 0.00023 -3.13822 0.00370 3.10837 -3.14061 -0.03594 -0.00265 3.14046 3.13578 -0.00430 0.00072 3.14080 -3.10403 0.03606 -1.61508 0.50648 2.54948 1.48846 -2.67317 -0.63017 -1.04122 -3.14023 1.04322 3.11176 1.01275 -1.08699 1.08678 -1.01223 -3.11197</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000026 0.000006 0.002864 0.000562</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.124973e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 2 2 3 3 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 5 7 8 4 16 17 4 6 10 18 19 20 6 9 11 21 22 23 24 25 26 12 27 28 29 30 13 31 13 14 32 15 33 34 35 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.5579 1.5476 1.5557 1.5601 1.5408 1.1078 1.1083 1.5476 1.5322 1.5557 1.1098 1.1075 1.1077 1.4261 1.4213 1.4196 1.1047 1.1068 1.1054 1.1052 1.1048 1.107 1.4132 1.0976 1.1051 1.1064 1.1049 1.407 1.0982 1.4185 1.5229 1.0973 1.5527 1.107 1.1074 1.1053 1.1059 1.1052</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">2 2 2 5 5 7 1 1 1 4 4 16 4 4 4 6 6 10 2 2 2 3 3 19 1 1 6 3 3 5 1 1 1 21 21 22 1 1 1 24 24 25 5 5 12 3 3 3 28 28 29 6 6 13 9 9 13 11 11 12 12 12 12 15 15 33 14 14 14 35 35 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">5 7 8 7 8 8 4 16 17 16 17 17 6 10 18 10 18 18 3 19 20 19 20 20 6 9 9 5 11 11 21 22 23 22 23 23 24 25 26 25 26 26 12 27 27 28 29 30 29 30 30 13 31 31 13 14 14 12 32 32 15 33 34 33 34 34 35 36 37 36 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">110.9307 107.663 109.6011 111.2663 108.7025 108.6389 113.0947 108.5152 108.9813 110.344 109.221 106.4609 111.113 111.7705 108.255 111.0403 107.6328 106.8046 110.8982 110.1383 109.7142 109.6055 109.6057 106.7896 122.4805 119.1312 118.3504 122.9446 118.2793 118.7703 112.3255 109.7343 110.9869 107.4259 108.0093 108.2065 110.9893 111.4671 110.3199 107.4655 108.1564 108.3161 122.9901 119.0459 117.9638 111.3863 110.5483 111.0443 108.1886 107.3582 108.1777 121.9513 118.6148 119.4337 117.8809 121.1334 120.9513 120.0563 120.1586 119.7851 112.4872 109.8399 109.8011 108.9676 108.8578 106.713 110.8967 111.0259 110.8147 108.1506 107.5975 108.2272</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">5 5 5 7 7 7 8 8 8 2 2 7 7 8 8 2 2 2 5 5 5 8 8 8 2 2 2 5 5 5 7 7 7 1 1 1 16 16 16 17 17 17 6 6 6 10 10 10 18 18 18 4 4 10 10 18 18 4 4 4 6 6 6 18 18 18 1 1 9 9 1 1 6 6 3 3 5 5 5 5 27 27 6 6 31 31 9 9 14 14 9 9 9 13 13 13 12 12 12 33 33 33 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 6 6 6 6 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">4 16 17 4 16 17 4 16 17 6 9 6 9 6 9 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 3 19 20 3 19 20 3 19 20 2 19 20 2 19 20 2 19 20 5 11 5 11 5 11 28 29 30 28 29 30 28 29 30 3 11 3 11 12 27 12 27 13 31 13 31 13 14 13 14 12 32 12 32 11 32 11 32 15 33 34 15 33 34 35 36 37 35 36 37 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-43.1629 -165.9407 78.5154 -165.1233 72.0989 -43.445 76.8786 -45.8992 -161.443 13.8512 -168.4273 133.6829 -48.5956 -106.7243 70.9972 -172.1782 -52.7554 66.7911 66.0698 -174.5074 -54.9608 -53.5609 65.8619 -174.5915 -179.196 -59.4409 60.938 -57.803 61.9521 -177.669 63.4154 -176.8295 -56.4506 62.7105 -175.7843 -58.5116 -175.5334 -54.0283 63.2444 -58.8329 62.6723 179.9449 -48.4262 -170.2436 72.8599 76.2284 -45.589 -162.4856 -166.414 71.7686 -45.128 20.1496 -160.7403 -104.9159 74.1942 138.5136 -42.3763 -60.7006 59.6177 179.6967 63.9944 -175.6873 -55.6082 -178.9275 -58.6092 61.4699 -2.9279 177.9663 179.3337 0.2278 -178.1643 1.9931 -0.3483 179.8091 -179.135 1.0451 0.0129 -179.807 0.2122 178.0967 -179.9436 -2.0591 -0.1516 179.935 179.6668 -0.2466 0.041 179.9547 -177.8476 2.0662 -92.537 29.0193 146.0742 85.2826 -153.1611 -36.1062 -59.6577 -179.922 59.7719 178.2905 58.0263 -62.2799 62.2678 -57.9965</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.2615"
                                 y3="1.4361"
                                 z3="0.0850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.6820"
                                 y3="0.8175"
                                 z3="0.1105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.8572"
                                 y3="-1.5032"
                                 z3="-0.4122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.8114"
                                 y3="-0.3779"
                                 z3="-0.8232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.1650"
                                 y3="0.3632"
                                 z3="0.0917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4487"
                                 y3="-0.9962"
                                 z3="-0.1670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.1573"
                                 y3="2.3633"
                                 z3="1.3177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1006"
                                 y3="2.2976"
                                 z3="-1.1878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.1795" y3="0.7327" z3="0.3045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3772"
                                 y3="-2.2618"
                                 z3="0.8160">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.6029"
                                 y3="-1.9339"
                                 z3="-0.1886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.2088"
                                 y3="-0.2095"
                                 z3="0.2826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.9203"
                                 y3="-1.5443"
                                 z3="0.0370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6183"
                                 y3="0.2192"
                                 z3="0.5149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.3310"
                                 y3="0.5974"
                                 z3="-0.7810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.4294"
                                 y3="1.5734"
                                 z3="-0.1628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.9378"
                                 y3="0.5020"
                                 z3="1.1303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.8261"
                                 y3="-2.2114"
                                 z3="-1.2516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.8469"
                                 y3="-0.7391"
                                 z3="-0.8239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.5951"
                                 y3="-0.0689"
                                 z3="-1.8531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.2428"
                                 y3="2.9658"
                                 z3="1.3127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.9986"
                                 y3="3.0657"
                                 z3="1.3516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.1664"
                                 y3="1.7854"
                                 z3="2.2493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.1466"
                                 y3="2.8377"
                                 z3="-1.1926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.1281"
                                 y3="1.6892"
                                 z3="-2.0985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.8970"
                                 y3="3.0470"
                                 z3="-1.2613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.4349"
                                 y3="1.7760"
                                 z3="0.4758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.3597"
                                 y3="-1.6431"
                                 z3="1.7195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4054"
                                 y3="-2.6035"
                                 z3="0.6559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.7661"
                                 y3="-3.1482"
                                 z3="1.0197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.3942"
                                 y3="-2.9833"
                                 z3="-0.3856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.7092"
                                 y3="-2.2910"
                                 z3="0.0120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.6421"
                                 y3="1.0714"
                                 z3="1.2055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.1756"
                                 y3="-0.5824"
                                 z3="1.0158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3649"
                                 y3="-0.2485"
                                 z3="-1.4759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.3598"
                                 y3="0.9059"
                                 z3="-0.5700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.8232"
                                 y3="1.4269"
                                 z3="-1.2845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C15H22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22/c1-5-12-6-7-13-11(2)8-9-15(3,4)14(13)10-12/h6-7,10-11H,5,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,7,8,14,13,11,4,2,9,3,12,6,5,1/E:(3,4)/CRV:6.3,7.3,10.3,12.3,13.3,14.3/rA:37CCCCC3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3s5;s1;s1;s5;s3;s6;s9;s11s12;s12;s14;s2;s2;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.549560 0.000000 3.039992 2.517769 0.000000 2.552962 1.522341 1.531574 0.000000 1.534103 2.557739 2.569223 2.896499 0.000000 2.576865 2.890353 1.516919 2.528882 1.412579 0.000000 1.545997 2.484258 4.293278 3.851451 2.547182 3.740680 0.000000 1.545345 2.525293 3.952225 3.196572 2.500874 3.509434 2.507003 0.000000 2.549791 3.867300 3.838549 4.293300 1.410494 2.421248 3.024246 3.142408 0.000000 3.931108 3.173755 1.534389 2.534677 3.508428 2.507418 4.809512 5.141308 4.677476 0.000000 3.861055 4.295373 2.507507 3.805430 2.438218 1.409117 4.881923 4.669679 2.772430 3.161920 0.000000 3.845780 5.000427 4.323050 5.143302 2.449358 2.807729 4.361349 4.404515 1.395593 5.052509 2.403019 0.000000 4.359924 5.173458 3.804336 4.948678 2.826663 2.440121 5.136259 5.038469 2.409371 4.426077 1.392202 1.387531 0.000000 5.047584 6.341552 5.814402 6.594549 3.809619 4.299148 5.296037 5.430189 2.501139 6.495540 3.771391 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc: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="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.17433 0.81389 0.72180 0.53753 0.86517 0.86225 0.85852 0.05577 -0.03072 -0.04928 1.17426 0.81413 0.72150 0.64261 0.87391 0.89319 0.90863 0.14247 0.15596 0.16578 1.17426 0.81404 0.72062 0.61998 0.86887 0.89061 0.88861 0.06764 0.08234 0.08352 1.17424 0.81415 0.72108 0.64293 0.90318 0.87601 0.90311 0.19713 0.08807 0.17810 1.17437 0.81369 0.74970 0.46136 0.91604 0.90776 0.76971 -0.08721 -0.25803 0.21910 1.17435 0.81377 0.74985 0.45798 0.91142 0.91437 0.77604 -0.09284 -0.23736 0.20361 1.17425 0.81421 0.72660 0.70662 0.92413 0.90305 0.88768 0.22178 0.22204 0.17985 1.17425 0.81421 0.72679 0.69913 0.92484 0.90264 0.88744 0.23052 0.22717 0.17306 1.17430 0.81383 0.74680 0.56710 0.92682 0.93283 0.78657 0.13988 0.27474 0.25977 1.17423 0.81426 0.72756 0.68488 0.91699 0.91163 0.89049 0.22666 0.23819 0.16803 1.17434 0.81395 0.75081 0.54225 0.92969 0.93328 0.77284 0.06366 0.20649 0.25607 1.17434 0.81389 0.75746 0.35910 0.91817 0.92675 0.76961 -0.17286 -0.25061 0.17431 1.17432 0.81397 0.74855 0.55104 0.93456 0.92921 0.78175 0.17903 0.10869 0.24916 1.17420 0.81418 0.72333 0.66808 0.88469 0.93135 0.88782 0.12221 0.21979 0.13420 1.17424 0.81435 0.72916 0.66397 0.91267 0.92389 0.88144 0.20436 0.23484 0.14736 0.51916 0.27408 0.51975 0.26466 0.52184 0.25656 0.51901 0.27632 0.52033 0.25845 0.51771 0.27013 0.51505 0.26804 0.51465 0.25910 0.51606 0.26251 0.51595 0.25357 0.51609 0.26815 0.52234 0.23539 0.51541 0.25607 0.51661 0.26621 0.51596 0.25786 0.52226 0.23700 0.52173 0.23815 0.51888 0.27014 0.51849 0.27182 0.51478 0.26097 0.51617 0.26680 0.51496 0.26124</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2653 0.1715 -0.1221</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3387</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.6294 -88.9329 -95.6382</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0471 1.1546 1.1901</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1041 1.8006 -4.9047 -0.0471 1.1546 1.1901</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">14.1300 -20.6325 -0.5602 5.2049 -6.2167 2.8464 -2.3099 -3.4809 -2.5432 0.5934</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2976.0776 -1369.9363 -436.2938 -28.7941 38.7165 -28.3617 14.0095 17.2736 7.2743 -717.5367 -592.1633 -319.3185 7.1114 10.8525 -3.2266</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="-1.278289"
                                 y3="1.454701"
                                 z3="0.093393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.700401"
                                 y3="0.818815"
                                 z3="0.112366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.88831"
                                 y3="-1.530807"
                                 z3="-0.426256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.838199"
                                 y3="-0.382251"
                                 z3="-0.842902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.183465"
                                 y3="0.360836"
                                 z3="0.096217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.46963"
                                 y3="-1.009779"
                                 z3="-0.174312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.157167"
                                 y3="2.377472"
                                 z3="1.339983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.11164"
                                 y3="2.325968"
                                 z3="-1.189994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.167666"
                                 y3="0.734844"
                                 z3="0.329803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.426956"
                                 y3="-2.304916"
                                 z3="0.811001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.602112"
                                 y3="-1.940554"
                                 z3="-0.194077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.23605"
                                 y3="-0.190079"
                                 z3="0.312928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.93234"
                                 y3="-1.549564"
                                 z3="0.045057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.673973"
                                 y3="0.26387"
                                 z3="0.526527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.402325"
                                 y3="0.577327"
                                 z3="-0.808484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.439686"
                                 y3="1.6026"
                                 z3="-0.145245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.935625"
                                 y3="0.492501"
                                 z3="1.145086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.835542"
                                 y3="-2.258854"
                                 z3="-1.262235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.883663"
                                 y3="-0.74781"
                                 z3="-0.847513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.605676"
                                 y3="-0.064735"
                                 z3="-1.878379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.228549"
                                 y3="2.975713"
                                 z3="1.330597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.007413"
                                 y3="3.085611"
                                 z3="1.36479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.173117"
                                 y3="1.785829"
                                 z3="2.273543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.103797"
                                 y3="2.777369"
                                 z3="-1.233907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.245934"
                                 y3="1.724718"
                                 z3="-2.107129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.856859"
                                 y3="3.144465"
                                 z3="-1.19839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.401243"
                                 y3="1.787281"
                                 z3="0.5360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.528036"
                                 y3="-1.641348"
                                 z3="1.688842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.419309"
                                 y3="-2.743039"
                                 z3="0.59316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.742895"
                                 y3="-3.124894"
                                 z3="1.094642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.379262"
                                 y3="-2.994836"
                                 z3="-0.405843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.738117"
                                 y3="-2.294116"
                                 z3="0.023666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.691741"
                                 y3="1.16684"
                                 z3="1.166749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.238733"
                                 y3="-0.520709"
                                 z3="1.066745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.429983"
                                 y3="-0.314192"
                                 z3="-1.461262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.443287"
                                 y3="0.902842"
                                 z3="-0.625624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.881125"
                                 y3="1.380081"
                                 z3="-1.361141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22/c1-5-12-6-7-13-11(2)8-9-15(3,4)14(13)10-12/h6-7,10-11H,5,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,7,8,14,13,11,4,2,9,3,12,6,5,1/E:(3,4)/CRV:6.3,7.3,10.3,12.3,13.3,14.3/rA:37CCCCC3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3s5;s1;s1;s5;s3;s6;s9;s11s12;s12;s14;s2;s2;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.557919 0.000000 3.091184 2.543684 0.000000 2.585413 1.540806 1.547600 0.000000 1.547639 2.558314 2.599575 2.912342 0.000000 2.607539 2.898669 1.532188 2.539867 1.426065 0.000000 1.555688 2.513569 4.350726 3.899606 2.561615 3.773496 0.000000 1.560116 2.547904 4.007646 3.230469 2.525389 3.545560 2.530911 0.000000 2.560621 3.875083 3.878633 4.320890 1.421267 2.445113 3.020519 3.168074 0.000000 3.996137 3.212562 1.555695 2.569272 3.556740 2.545456 4.880261 5.213360 4.732124 0.000000 3.891825 4.314466 2.534561 3.832104 2.449040 1.419635 4.908539 4.704467 2.784252 3.212194 0.000000 3.886396 5.042483 4.399351 5.207770 2.490888 2.868800 4.377337 4.449302 1.413227 5.144340 2.447646 0.000000 4.397282 5.203464 3.849657 4.990906 2.851119 2.471629 5.161735 5.080445 2.425764 4.490065 1.406970 1.418519 0.000000 5.111808 6.411874 5.921795 6.685895 3.882576 4.391218 5.335629 5.486418 2.557751 6.625776 3.849037 1.522930 2.560008 0.000000 5.818294 7.166241 6.645482 7.303915 4.679191 5.163044 6.226105 5.797164 3.432715 7.587433 4.599874 2.557191 3.369425 1.552743 0.000000 2.179554 1.107802 3.507702 2.188183 3.493316 3.955579 2.831294 2.652274 4.712362 4.148338 5.375170 5.969723 6.231454 7.269636 7.936511 0.000000 2.186012 1.108297 2.767627 2.174116 2.948194 3.174711 2.598849 3.484412 4.190514 2.862848 4.497632 5.282482 5.392326 6.642414 7.594020 1.775205 0.000000 3.992336 3.479879 1.109819 2.168594 3.381941 2.146971 5.359781 4.642181 4.529467 2.156432 2.680380 4.831028 4.050808 6.318114 6.867373 4.328021 3.817765 0.000000 3.538973 2.185358 2.184485 1.107542 3.976328 3.489621 4.688956 4.153254 5.394466 2.701341 4.687408 6.253684 5.938467 7.747860 8.391372 2.492934 2.531324 2.578769 0.000000 2.821086 2.180069 2.184638 1.107744 3.153925 2.891306 4.291901 2.901978 4.444491 3.504728 4.079887 5.315999 5.147612 6.732424 7.118216 2.545453 3.092042 2.405597 1.778350 0.000000 2.223984 3.499478 5.113713 4.776012 2.891938 4.266968 1.104677 2.748708 2.823560 5.743519 5.213857 4.139098 5.176890 4.819781 5.636747 3.791431 3.678181 6.058539 5.654082 5.019221 0.000000 2.192701 2.680889 4.953115 4.194064 3.515745 4.637438 1.106795 2.811830 4.083923 5.435115 5.873842 5.462923 6.224805 6.398675 7.217988 2.555569 2.762982 5.957693 4.807256 4.560783 1.782583 0.000000 2.207659 2.817517 4.335953 4.145516 2.784020 3.781840 1.105365 3.505941 3.218999 4.521651 4.809003 4.401209 5.072954 5.372401 6.484206 3.319856 2.460192 5.412947 4.848441 4.766054 1.788066 1.792015 0.000000 2.211472 3.520048 4.732565 4.196789 2.759566 3.949565 2.809700 1.105187 2.869445 5.950490 4.882453 4.083298 4.950147 4.867068 5.032525 3.700462 4.347353 5.325719 5.183008 3.840871 2.575186 3.236046 3.798527 0.000000 2.217263 2.803979 3.719735 2.927951 2.800669 3.437427 3.509495 1.104841 3.569867 5.113536 4.528715 4.652669 5.045221 5.768510 5.908114 2.945582 3.866565 4.114648 3.828530 2.259063 3.797107 3.806062 4.381704 1.781871 0.000000 2.204258 2.799695 4.738708 3.677924 3.496404 4.497876 2.742478 1.106959 4.158052 5.835959 5.736951 5.491371 6.159391 6.470183 6.776401 2.447816 3.699802 5.403738 4.402369 3.364829 3.012581 2.568272 3.790477 1.791437 1.792964 0.000000 2.736129 4.235667 4.770409 4.957934 2.177029 3.439223 2.745938 3.095775 1.097587 5.610419 3.881800 2.157919 3.414326 2.736087 3.504015 4.892115 4.566822 5.484673 6.022543 5.031360 2.167943 3.740520 3.105864 2.525468 3.741335 3.932593 0.000000 3.700384 2.927010 2.212489 2.844514 3.470188 2.847325 4.260505 5.102301 4.599074 1.105054 3.665069 5.166801 4.754515 6.591338 7.693443 3.836428 2.239444 3.093496 3.011517 3.900873 5.170418 4.766571 3.731383 5.826187 5.232933 5.629440 5.340765 0.000000 4.738645 3.665351 2.202878 2.823701 4.511284 3.506253 5.647537 5.848061 5.762410 1.106423 4.175590 6.211217 5.510440 7.704582 8.612050 4.407975 3.317725 2.487015 2.504417 3.734143 6.590060 6.046655 5.327261 6.693706 5.654731 6.349300 6.615496 1.791260 0.000000 4.710737 4.175467 2.208028 3.532119 3.947023 2.775817 5.538891 5.943900 4.894275 1.104878 2.926178 5.005619 4.134084 6.414743 7.422403 5.173550 3.809291 2.512664 3.742377 4.352910 6.290177 6.222003 5.082288 6.553281 5.832414 6.676515 5.858938 1.780570 1.790994 0.000000 4.774421 4.929179 2.699200 4.167575 3.439370 2.171330 5.854078 5.581097 3.882432 3.135532 1.098189 3.439616 2.168911 4.726902 5.395138 5.982365 5.055233 2.486048 4.839084 4.434378 6.247569 6.767806 5.695942 5.851272 5.273502 6.581747 4.979976 3.830407 3.935803 2.602292 0.000000 5.494543 6.267032 4.710509 5.958311 3.948376 3.460976 6.223316 6.135045 3.425586 5.224747 2.175991 2.182366 1.097311 2.769836 3.421586 7.306037 6.419826 4.751120 6.855508 6.094591 6.187105 7.297954 6.083227 5.947935 6.046815 7.223946 4.325219 5.561590 6.199979 4.681522 2.497936 0.000000 5.092755 6.487860 6.399370 7.005605 4.100354 4.883966 5.000754 5.474512 2.694078 7.044011 4.588415 2.165474 3.425280 1.107048 2.180368 7.264190 6.661620 6.941629 8.069070 7.102608 4.320594 6.016748 5.027423 4.771065 5.950642 6.347585 2.455437 6.844277 8.135305 6.925277 5.546631 3.767527 0.000000 5.940302 7.131391 6.386705 7.331363 4.612470 4.893678 6.131056 6.467065 3.398669 6.905085 4.102516 2.165247 2.724305 1.107408 2.179204 8.058255 7.245974 6.733655 8.348010 7.465092 5.679013 7.218636 6.005380 5.918436 6.722870 7.464621 3.695924 6.887089 7.988030 6.523989 4.815115 2.546534 1.776802 0.000000 6.174974 7.389342 6.517071 7.294756 4.915822 5.113344 6.805018 6.144396 3.866666 7.492914 4.347805 2.824269 3.167548 2.203863 1.105301 8.205953 7.854679 6.563393 8.347540 7.052425 6.349792 7.809308 7.053622 5.492230 6.065503 7.180235 4.192673 7.752324 8.469435 7.248249 4.970725 2.997920 3.105624 2.543629 0.000000 6.782413 8.177490 7.727530 8.383417 5.698698 6.230922 7.043020 6.731335 4.384290 8.619415 5.630995 3.515925 4.334842 2.205949 1.105893 8.923431 8.573795 7.961341 9.474486 8.203133 6.347702 8.014933 7.277475 5.886765 6.900435 7.658006 4.297641 8.681684 9.660408 8.415652 6.394103 4.237932 2.519963 2.518246 1.790600 0.000000 5.361044 6.767771 6.529445 6.965895 4.436625 5.103828 5.803037 5.084456 3.261668 7.621632 4.810465 2.823858 3.789191 2.202755 1.105212 7.424431 7.316901 6.777308 8.067444 6.665854 5.165356 6.709277 6.238663 4.224713 5.192494 6.005330 3.148772 7.714192 8.609050 7.612836 5.684675 4.089484 2.543927 3.104113 1.783768 1.791394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9033390 0.4345227 0.3351662</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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 9045 NPrTT= 44932 LenC2= 8524 LenP2D= 28360.</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= 194 RedAO= T EigKep= 4.66D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37.</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">-583.598814302320</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.728073620488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129259318169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.978338113637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.250264493149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.977155032515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001183081122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.981735984514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004580951999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982113818301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000377833788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982133872714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020054413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982135099894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001227181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982386667399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000251567505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982387003026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000335627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982386934489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000068537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982387212349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000277859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982387215951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003603</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982387216196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982387216208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982387216217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-583.982387216</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">5.814858101856e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.408381561813e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.215907096708e+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=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   498073600 MDV=   319041671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319041671 LenY=   319003594</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.04371297e-01 6.74685357e-02 -4.80550379e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005029061 0.006521184 0.003411573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000839061 -0.001773286 -0.000989291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003235697 0.000107970 -0.002448517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000483320 0.000928097 -0.001969199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003358472 0.003547180 0.000100105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004663560 -0.004832526 -0.002881070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003243628 -0.000207237 0.001778584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001274982 0.001150502 -0.003668754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008374491 0.002235876 -0.001639434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000932790 -0.004846686 0.002932817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003110517 -0.001999532 -0.001262682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008457036 0.010940382 0.006714372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002869202 -0.015950417 -0.003179963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007795247 0.002325532 0.006700467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005315334 0.001876695 -0.002930470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001711299 0.007092754 -0.001196184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000405488 -0.001691286 0.007027634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001730393 -0.006333830 -0.003895414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006085274 -0.003871278 0.000232835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002014655 0.002416788 -0.006725233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006076124 0.003104208 -0.000344682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005797792 0.003265988 -0.001405689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000265114 -0.003641413 0.004904654</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006072064 0.001829304 0.000735998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000634891 -0.003939789 -0.004894292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005709358 0.004430153 0.000822887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000927646 0.005877327 0.002395417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010548 0.004145775 0.004714780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007087552 -0.002080532 -0.001071614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004094272 -0.004609580 0.001822919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003913108 -0.005702856 -0.001666735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006439471 -0.003432234 0.000696865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000401675 0.005947488 0.003325396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003828784 -0.005198606 0.002032918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098502 -0.004661136 -0.004356951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007528229 0.002460212 -0.000469310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003094637 0.004568807 -0.003354736</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015950417</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004303603</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988911069421</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988927928025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016858605</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988927919816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988927946835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988927954336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988927954866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988927954859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988927954866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-583.988927955</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.806987340307e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.385365797888e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.204873746118e+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=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   498073600 MDV=   319041671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   319041671 LenY=   319003594</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=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.806987340307D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2318.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 06:52:45 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.190734 -0.492427 -0.210486 -0.498018 0.333498 0.328817 -0.760203 -0.760045 -0.622641 -0.752908 -0.443370 0.529817 -0.470274 -0.559831 -0.686284 0.206758 0.215595 0.221602 0.204672 0.221212 0.212167 0.216917 0.226247 0.221423 0.230487 0.215766 0.242271 0.228518 0.217182 0.226182 0.240742 0.240125 0.210981 0.209688 0.224258 0.217030 0.223799</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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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
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                                dictRef="g:totaloccup"
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                  </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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.175562 -0.473710 -0.213998 -0.473869 0.330161 0.324274 -0.742647 -0.744238 -0.602963 -0.738639 -0.432721 0.494424 -0.445152 -0.544377 -0.675856 0.200173 0.205811 0.215499 0.197953 0.212854 0.209225 0.211191 0.223474 0.223208 0.225997 0.210270 0.230481 0.224412 0.213859 0.225606 0.232104 0.230914 0.207355 0.206178 0.221877 0.213865 0.221443</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.07774366e-01 7.47271869e-02 -4.93629213e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.2739 0.1899 -0.1255</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3562</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1526 1.1055 1.2939</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3403 1.8154 -5.1557 0.1526 1.1055 1.2939</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">17.4915 -20.6947 -1.2069 4.7185 -6.2517 2.4246 -2.3873 -3.4942 -2.5440 0.2854</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3052.5253 -1400.9757 -448.0856 -31.5252 37.0169 -34.6433 12.5005 17.1005 4.0224 -733.7631 -608.3208 -326.5947 6.1935 11.2818 -4.8378</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">-583.988928</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.785E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.052E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.4834064,1.349706,-3.8331124,0.1134281,0.8218873,0.9620109</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1077744 0.0747272 -0.0493629</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
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                        y3="1.45470064"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001749 0.000002867 0.000017031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009727 -0.000010753 -0.000004217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014275 0.000034550 -0.000028902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010831 -0.000007591 -0.000008337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000009430 0.000021986 -0.000008159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000023198 -0.000046244 -0.000005869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000004657 -0.000004666 0.000010364</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000009297 0.000009992 -0.000009921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000031623 -0.000002148 0.000002603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000001417 -0.000011540 0.000020408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000011480 0.000024284 -0.000008486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005830 -0.000018192 0.000000072</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005302 0.000013041 0.000002225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003430 0.000008689 0.000016291</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001412 0.000004926 0.000004713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000004306 -0.000003951 -0.000002783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001670 -0.000000340 -0.000008638</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                        <array dataType="xsd:double" id="a1.18" size="3">0.000002054 0.000002213 -0.000006461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010261 -0.000002519 -0.000001396</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22/c1-5-12-6-7-13-11(2)8-9-15(3,4)14(13)10-12/h6-7,10-11H,5,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,7,8,14,13,11,4,2,9,3,12,6,5,1/E:(3,4)/CRV:6.3,7.3,10.3,12.3,13.3,14.3/rA:37CCCCC3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3s5;s1;s1;s5;s3;s6;s9;s11s12;s12;s14;s2;s2;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000226411</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">9-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H22)]</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="-1.27829"
                        y3="1.4547"
                        z3="0.09339"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.7004"
                        y3="0.81882"
                        z3="0.11237"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.88831"
                        y3="-1.53081"
                        z3="-0.42626"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.8382"
                        y3="-0.38225"
                        z3="-0.8429"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.18347"
                        y3="0.36084"
                        z3="0.09622"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.46963"
                        y3="-1.00978"
                        z3="-0.17431"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.15717"
                        y3="2.37747"
                        z3="1.33998"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.11164"
                        y3="2.32597"
                        z3="-1.18999"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.16767"
                        y3="0.73484"
                        z3="0.3298"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.42696"
                        y3="-2.30492"
                        z3="0.8110"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.60211"
                        y3="-1.94055"
                        z3="-0.19408"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.23605"
                        y3="-0.19008"
                        z3="0.31293"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.93234"
                        y3="-1.54956"
                        z3="0.04506"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.67397"
                        y3="0.26387"
                        z3="0.52653"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.40233"
                        y3="0.57733"
                        z3="-0.80848"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.43969"
                        y3="1.6026"
                        z3="-0.14525"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-2.93563"
                        y3="0.4925"
                        z3="1.14509"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.83554"
                        y3="-2.25885"
                        z3="-1.26223"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.88366"
                        y3="-0.74781"
                        z3="-0.84751"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.60568"
                        y3="-0.06474"
                        z3="-1.87838"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.22855"
                        y3="2.97571"
                        z3="1.3306"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.00741"
                        y3="3.08561"
                        z3="1.36479"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.17312"
                        y3="1.78583"
                        z3="2.27354"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.1038"
                        y3="2.77737"
                        z3="-1.23391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.24593"
                        y3="1.72472"
                        z3="-2.10713"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.85686"
                        y3="3.14447"
                        z3="-1.19839"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.40124"
                        y3="1.78728"
                        z3="0.5360"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.52804"
                        y3="-1.64135"
                        z3="1.68884"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.41931"
                        y3="-2.74304"
                        z3="0.59316"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.7429"
                        y3="-3.12489"
                        z3="1.09464"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.37926"
                        y3="-2.99484"
                        z3="-0.40584"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.73812"
                        y3="-2.29412"
                        z3="0.02367"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.69174"
                        y3="1.16684"
                        z3="1.16675"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.23873"
                        y3="-0.52071"
                        z3="1.06675"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.42998"
                        y3="-0.31419"
                        z3="-1.46126"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.44329"
                        y3="0.90284"
                        z3="-0.62562"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.88113"
                        y3="1.38008"
                        z3="-1.36114"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C15H22"/>
               <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/C15H22/c1-5-12-6-7-13-11(2)8-9-15(3,4)14(13)10-12/h6-7,10-11H,5,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,7,8,14,13,11,4,2,9,3,12,6,5,1/E:(3,4)/CRV:6.3,7.3,10.3,12.3,13.3,14.3/rA:37CCCCC3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3s5;s1;s1;s5;s3;s6;s9;s11s12;s12;s14;s2;s2;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6855.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=000226411-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">000226411</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000090 0.000025 0.023170 0.006558</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">-9.431319e-07</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">1015.8044139414</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="-1.278289"
                                 y3="1.454701"
                                 z3="0.093393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.700401"
                                 y3="0.818815"
                                 z3="0.112366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.88831"
                                 y3="-1.530807"
                                 z3="-0.426256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.838199"
                                 y3="-0.382251"
                                 z3="-0.842902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.183465"
                                 y3="0.360836"
                                 z3="0.096217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.46963"
                                 y3="-1.009779"
                                 z3="-0.174312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.157167"
                                 y3="2.377472"
                                 z3="1.339983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.11164"
                                 y3="2.325968"
                                 z3="-1.189994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.167666"
                                 y3="0.734844"
                                 z3="0.329803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.426956"
                                 y3="-2.304916"
                                 z3="0.811001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.602112"
                                 y3="-1.940554"
                                 z3="-0.194077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.23605"
                                 y3="-0.190079"
                                 z3="0.312928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.93234"
                                 y3="-1.549564"
                                 z3="0.045057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.673973"
                                 y3="0.26387"
                                 z3="0.526527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.402325"
                                 y3="0.577327"
                                 z3="-0.808484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.439686"
                                 y3="1.6026"
                                 z3="-0.145245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.935625"
                                 y3="0.492501"
                                 z3="1.145086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.835542"
                                 y3="-2.258854"
                                 z3="-1.262235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.883663"
                                 y3="-0.74781"
                                 z3="-0.847513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.605676"
                                 y3="-0.064735"
                                 z3="-1.878379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.228549"
                                 y3="2.975713"
                                 z3="1.330597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.007413"
                                 y3="3.085611"
                                 z3="1.36479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.173117"
                                 y3="1.785829"
                                 z3="2.273543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.103797"
                                 y3="2.777369"
                                 z3="-1.233907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.245934"
                                 y3="1.724718"
                                 z3="-2.107129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.856859"
                                 y3="3.144465"
                                 z3="-1.19839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.401243"
                                 y3="1.787281"
                                 z3="0.5360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.528036"
                                 y3="-1.641348"
                                 z3="1.688842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.419309"
                                 y3="-2.743039"
                                 z3="0.59316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.742895"
                                 y3="-3.124894"
                                 z3="1.094642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.379262"
                                 y3="-2.994836"
                                 z3="-0.405843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.738117"
                                 y3="-2.294116"
                                 z3="0.023666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.691741"
                                 y3="1.16684"
                                 z3="1.166749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.238733"
                                 y3="-0.520709"
                                 z3="1.066745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.429983"
                                 y3="-0.314192"
                                 z3="-1.461262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.443287"
                                 y3="0.902842"
                                 z3="-0.625624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.881125"
                                 y3="1.380081"
                                 z3="-1.361141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22/c1-5-12-6-7-13-11(2)8-9-15(3,4)14(13)10-12/h6-7,10-11H,5,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,7,8,14,13,11,4,2,9,3,12,6,5,1/E:(3,4)/CRV:6.3,7.3,10.3,12.3,13.3,14.3/rA:37CCCCC3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3s5;s1;s1;s5;s3;s6;s9;s11s12;s12;s14;s2;s2;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.557920 0.000000 3.091184 2.543684 0.000000 2.585413 1.540807 1.547599 0.000000 1.547640 2.558314 2.599575 2.912342 0.000000 2.607538 2.898669 1.532188 2.539867 1.426065 0.000000 1.555687 2.513568 4.350726 3.899606 2.561615 3.773495 0.000000 1.560115 2.547904 4.007646 3.230469 2.525389 3.545560 2.530911 0.000000 2.560621 3.875084 3.878632 4.320890 1.421267 2.445113 3.020520 3.168074 0.000000 3.996138 3.212563 1.555696 2.569272 3.556740 2.545456 4.880261 5.213360 4.732124 0.000000 3.891825 4.314466 2.534561 3.832104 2.449040 1.419635 4.908539 4.704467 2.784251 3.212195 0.000000 3.886396 5.042484 4.399351 5.207771 2.490888 2.868800 4.377337 4.449303 1.413227 5.144340 2.447646 0.000000 4.397281 5.203464 3.849656 4.990905 2.851118 2.471629 5.161734 5.080444 2.425763 4.490066 1.406970 1.418518 0.000000 5.111808 6.411875 5.921795 6.685895 3.882576 4.391219 5.335629 5.486418 2.557751 6.625777 3.849037 1.522930 2.560008 0.000000 5.818294 7.166240 6.645481 7.303914 4.679190 5.163044 6.226105 5.797164 3.432714 7.587433 4.599874 2.557191 3.369425 1.552742 0.000000 2.179555 1.107802 3.507702 2.188183 3.493316 3.955579 2.831293 2.652274 4.712363 4.148338 5.375170 5.969724 6.231454 7.269637 7.936511 0.000000 2.186012 1.108297 2.767627 2.174116 2.948194 3.174711 2.598848 3.484411 4.190515 2.862848 4.497632 5.282483 5.392326 6.642415 7.594020 1.775205 0.000000 3.992336 3.479879 1.109819 2.168594 3.381941 2.146970 5.359781 4.642181 4.529467 2.156432 2.680379 4.831028 4.050807 6.318114 6.867372 4.328022 3.817765 0.000000 3.538973 2.185358 2.184485 1.107542 3.976328 3.489620 4.688956 4.153254 5.394466 2.701341 4.687408 6.253685 5.938466 7.747861 8.391371 2.492935 2.531323 2.578769 0.000000 2.821086 2.180069 2.184638 1.107744 3.153926 2.891305 4.291900 2.901978 4.444491 3.504728 4.079887 5.315999 5.147612 6.732425 7.118216 2.545453 3.092041 2.405597 1.778349 0.000000 2.223984 3.499478 5.113713 4.776012 2.891938 4.266968 1.104677 2.748708 2.823561 5.743519 5.213857 4.139099 5.176890 4.819782 5.636747 3.791431 3.678181 6.058539 5.654082 5.019221 0.000000 2.192701 2.680888 4.953115 4.194064 3.515745 4.637438 1.106795 2.811830 4.083923 5.435115 5.873842 5.462924 6.224805 6.398676 7.217988 2.555569 2.762982 5.957693 4.807257 4.560783 1.782583 0.000000 2.207660 2.817516 4.335953 4.145515 2.784020 3.781840 1.105364 3.505940 3.219000 4.521652 4.809004 4.401209 5.072954 5.372402 6.484206 3.319856 2.460192 5.412947 4.848441 4.766054 1.788066 1.792014 0.000000 2.211472 3.520048 4.732565 4.196789 2.759567 3.949565 2.809700 1.105187 2.869445 5.950491 4.882453 4.083299 4.950147 4.867068 5.032525 3.700462 4.347353 5.325719 5.183008 3.840872 2.575186 3.236046 3.798526 0.000000 2.217263 2.803978 3.719734 2.927951 2.800669 3.437427 3.509494 1.104841 3.569867 5.113536 4.528715 4.652670 5.045221 5.768510 5.908114 2.945581 3.866564 4.114648 3.828530 2.259063 3.797107 3.806061 4.381703 1.781872 0.000000 2.204257 2.799695 4.738707 3.677924 3.496405 4.497875 2.742478 1.106959 4.158052 5.835959 5.736951 5.491372 6.159391 6.470183 6.776401 2.447816 3.699801 5.403738 4.402369 3.364829 3.012581 2.568272 3.790477 1.791437 1.792963 0.000000 2.736129 4.235667 4.770409 4.957934 2.177029 3.439223 2.745938 3.095775 1.097588 5.610420 3.881801 2.157919 3.414326 2.736087 3.504015 4.892116 4.566822 5.484673 6.022543 5.031361 2.167943 3.740520 3.105863 2.525468 3.741335 3.932593 0.000000 3.700384 2.927010 2.212489 2.844513 3.470189 2.847325 4.260505 5.102301 4.599075 1.105054 3.665070 5.166801 4.754514 6.591339 7.693443 3.836428 2.239444 3.093496 3.011516 3.900872 5.170419 4.766571 3.731384 5.826187 5.232932 5.629440 5.340765 0.000000 4.738645 3.665351 2.202878 2.823700 4.511283 3.506253 5.647536 5.848060 5.762410 1.106423 4.175590 6.211217 5.510440 7.704582 8.612049 4.407974 3.317724 2.487015 2.504417 3.734142 6.590060 6.046654 5.327261 6.693706 5.654730 6.349300 6.615496 1.791259 0.000000 4.710738 4.175467 2.208028 3.532118 3.947023 2.775817 5.538890 5.943899 4.894274 1.104878 2.926178 5.005619 4.134083 6.414744 7.422402 5.173550 3.809291 2.512664 3.742377 4.352909 6.290177 6.222003 5.082288 6.553281 5.832413 6.676514 5.858937 1.780570 1.790995 0.000000 4.774421 4.929178 2.699200 4.167574 3.439369 2.171330 5.854077 5.581096 3.882431 3.135532 1.098188 3.439616 2.168911 4.726902 5.395137 5.982365 5.055233 2.486048 4.839083 4.434378 6.247569 6.767806 5.695941 5.851272 5.273502 6.581746 4.979976 3.830407 3.935804 2.602291 0.000000 5.494543 6.267032 4.710509 5.958311 3.948376 3.460976 6.223316 6.135045 3.425585 5.224748 2.175991 2.182365 1.097311 2.769835 3.421585 7.306037 6.419826 4.751120 6.855508 6.094591 6.187105 7.297954 6.083227 5.947935 6.046815 7.223946 4.325219 5.561590 6.199980 4.681522 2.497936 0.000000 5.092755 6.487860 6.399370 7.005605 4.100354 4.883966 5.000755 5.474512 2.694078 7.044012 4.588415 2.165474 3.425279 1.107048 2.180367 7.264191 6.661620 6.941628 8.069069 7.102608 4.320595 6.016748 5.027423 4.771065 5.950642 6.347586 2.455437 6.844277 8.135305 6.925276 5.546630 3.767526 0.000000 5.940302 7.131391 6.386705 7.331363 4.612470 4.893679 6.131056 6.467065 3.398669 6.905086 4.102517 2.165247 2.724305 1.107408 2.179204 8.058255 7.245974 6.733655 8.348010 7.465092 5.679013 7.218637 6.005381 5.918436 6.722871 7.464622 3.695924 6.887089 7.988031 6.523989 4.815115 2.546534 1.776801 0.000000 6.174974 7.389343 6.517071 7.294756 4.915822 5.113344 6.805018 6.144397 3.866666 7.492915 4.347805 2.824269 3.167548 2.203863 1.105301 8.205954 7.854679 6.563393 8.347540 7.052426 6.349793 7.809308 7.053622 5.492231 6.065503 7.180236 4.192673 7.752324 8.469435 7.248249 4.970725 2.997919 3.105624 2.543628 0.000000 6.782412 8.177490 7.727529 8.383417 5.698698 6.230922 7.043020 6.731335 4.384290 8.619416 5.630995 3.515925 4.334842 2.205949 1.105893 8.923432 8.573795 7.961341 9.474486 8.203134 6.347702 8.014933 7.277475 5.886765 6.900436 7.658007 4.297641 8.681685 9.660408 8.415651 6.394102 4.237931 2.519962 2.518246 1.790600 0.000000 5.361044 6.767771 6.529446 6.965896 4.436625 5.103828 5.803038 5.084456 3.261669 7.621633 4.810466 2.823859 3.789192 2.202755 1.105212 7.424432 7.316902 6.777309 8.067445 6.665854 5.165357 6.709278 6.238663 4.224714 5.192495 6.005331 3.148773 7.714193 8.609050 7.612836 5.684676 4.089484 2.543927 3.104113 1.783769 1.791394 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H22</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="-1.209915"
                                 y3="1.436149"
                                 z3="0.083709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.650468"
                                 y3="0.842921"
                                 z3="0.083674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.902364"
                                 y3="-1.528264"
                                 z3="-0.453124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.812554"
                                 y3="-0.350639"
                                 z3="-0.877173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.148283"
                                 y3="0.310104"
                                 z3="0.095871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.471905"
                                 y3="-1.050549"
                                 z3="-0.182617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.076274"
                                 y3="2.351166"
                                 z3="1.334728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.002035"
                                 y3="2.305888"
                                 z3="-1.194689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.210501"
                                 y3="0.642934"
                                 z3="0.346728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.478602"
                                 y3="-2.289651"
                                 z3="0.775057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.571787"
                                 y3="-2.012822"
                                 z3="-0.192771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.250976"
                                 y3="-0.313398"
                                 z3="0.339443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.910118"
                                 y3="-1.66241"
                                 z3="0.063442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.699128"
                                 y3="0.096809"
                                 z3="0.571612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.452417"
                                 y3="0.392384"
                                 z3="-0.753604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.362935"
                                 y3="1.64918"
                                 z3="-0.180072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.90765"
                                 y3="0.520686"
                                 z3="1.112432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.861315"
                                 y3="-2.255059"
                                 z3="-1.290848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.868317"
                                 y3="-0.684828"
                                 z3="-0.895416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.558301"
                                 y3="-0.037109"
                                 z3="-1.90875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.130197"
                                 y3="2.921461"
                                 z3="1.338366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.905278"
                                 y3="3.08428"
                                 z3="1.351808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.121015"
                                 y3="1.757475"
                                 z3="2.266049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.019264"
                                 y3="2.727148"
                                 z3="-1.225126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.143203"
                                 y3="1.711655"
                                 z3="-2.115358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.722381"
                                 y3="3.146275"
                                 z3="-1.209193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.47285"
                                 y3="1.687313"
                                 z3="0.559201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.57036"
                                 y3="-1.625989"
                                 z3="1.65385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.480891"
                                 y3="-2.69732"
                                 z3="0.543988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.82272"
                                 y3="-3.130517"
                                 z3="1.064054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.320171"
                                 y3="-3.059348"
                                 z3="-0.410692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.69355"
                                 y3="-2.430603"
                                 z3="0.049127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.736133"
                                 y3="0.996929"
                                 z3="1.215016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.233755"
                                 y3="-0.705882"
                                 z3="1.115869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.461306"
                                 y3="-0.497609"
                                 z3="-1.408985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.500354"
                                 y3="0.686149"
                                 z3="-0.557313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.962018"
                                 y3="1.211978"
                                 z3="-1.309721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C15H22"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H22/c1-5-12-6-7-13-11(2)8-9-15(3,4)14(13)10-12/h6-7,10-11H,5,8-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,7,8,14,13,11,4,2,9,3,12,6,5,1/E:(3,4)/CRV:6.3,7.3,10.3,12.3,13.3,14.3/rA:37CCCCC3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3s5;s1;s1;s5;s3;s6;s9;s11s12;s12;s14;s2;s2;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9033390 0.4345227 0.3351662</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= 9045 NPrTT= 44932 LenC2= 8524 LenP2D= 28360.</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= 194 RedAO= T EigKep= 4.66D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</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= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37.</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">-583.631887814694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.751528262774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119640448080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.984730806239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.233202543465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.982094613579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002636192660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988285264607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006190651028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988618584376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333319770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988633867182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015282805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988635344107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001476925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988915739522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000280395415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988916098839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988916039331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000059508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988916355928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000316597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988916362165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988916362385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988916362436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-583.988916362444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-583.988916362</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">5.806988167278e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.385365961604e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.204873814572e+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=182739598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134188 IEndB=      134188 NGot=   402653184 MDV=   223620927</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223620927 LenY=   223582850</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=  18915 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 402652616 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=182616112.</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= 18915 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 2.66D+02 6.98D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 6.13D+01 1.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 1.24D-01 2.87D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 1.94D-05 3.25D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">47 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 2.35D-09 3.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 1.10D-13 2.09D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.73D-15 1.00D-09 XBig12= 2.36D-16 1.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.59D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 495 with 114 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 157.80 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">195.052 0.463 164.352 4.237 3.668 114.011</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">315.118 -1.478 299.007 15.346 16.371 188.818</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">PT2385.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan  9 07:02:58 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.91088 -9.89956 -9.89935 -9.89911 -9.89736 -9.89250 -9.89026 -9.88993 -9.88710 -9.88486 -9.88368 -9.88037 -9.87817 -9.87741 -9.87709 -0.77980 -0.74141 -0.71686 -0.69269 -0.65435 -0.64341 -0.62950 -0.60957 -0.57473 -0.56056 -0.54218 -0.51730 -0.50440 -0.45593 -0.43302 -0.42119 -0.40919 -0.39263 -0.38742 -0.37941 -0.36922 -0.36598 -0.35607 -0.35194 -0.34873 -0.33967 -0.33054 -0.32916 -0.31657 -0.31467 -0.30567 -0.29900 -0.29526 -0.28805 -0.28210 -0.27991 -0.26833 -0.25586 -0.25067 -0.20641 -0.19629</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.02675 -0.02066 0.08073 0.09038 0.09316 0.10403 0.10670 0.11389 0.11612 0.11996 0.12410 0.12971 0.13366 0.14202 0.14331 0.14923 0.15653 0.15987 0.16833 0.17111 0.17509 0.18031 0.18499 0.18734 0.19013 0.19255 0.19793 0.20066 0.20645 0.21725 0.22001 0.23025 0.23304 0.23550 0.24592 0.25574 0.26256 0.26725 0.27552 0.27928 0.28675 0.28961 0.30180 0.31611 0.31867 0.32690 0.33650 0.33845 0.34414 0.35217 0.36959 0.37724 0.38731 0.38966 0.39631 0.40696 0.41112 0.41865 0.42682 0.43063 0.43853 0.43978 0.45054 0.45221 0.45934 0.46910 0.48829 0.49876 0.50749 0.52690 0.54113 0.55467 0.56174 0.57707 0.60079 0.61863 0.63222 0.64615 0.65703 0.67368 0.68733 0.70450 0.75586 0.76503 0.80425 0.84466 0.86799 0.89029 0.90471 0.93261 0.95183 0.96166 0.97601 0.98631 1.00370 1.02892 1.04007 1.05015 1.08202 1.09134 1.09535 1.09759 1.10750 1.11173 1.12109 1.12777 1.13332 1.14542 1.16067 1.17421 1.17910 1.19762 1.21580 1.22527 1.27866 1.29090 1.29882 1.33572 1.36313 1.40535 1.45779 1.47241 1.49831 22.35341 22.54054 22.57125 22.60430 22.61969 22.62422 22.63835 22.64779 22.66673 22.68173 22.71334 22.73301 22.75328 22.75911 22.82925</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.175576 -0.473759 -0.213948 -0.473821 0.330248 0.324258 -0.742675 -0.744274 -0.602901 -0.738647 -0.432770 0.494391 -0.445140 -0.544346 -0.675854 0.200172 0.205814 0.215497 0.197931 0.212840 0.209232 0.211189 0.223484 0.223212 0.225993 0.210275 0.230465 0.224409 0.213855 0.225605 0.232102 0.230892 0.207351 0.206168 0.221873 0.213861 0.221441</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">0.175576 -0.067773 0.001548 -0.063050 0.330248 0.324258 -0.098769 -0.084795 -0.372436 -0.074778 -0.200668 0.494391 -0.214247 -0.130827 -0.018678</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.04989851e-01 7.80740671e-02 -5.03965593e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.95051786e+02 4.62999478e-01 1.64351633e+02 4.23669519e+00 3.66799077e+00 1.14011224e+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">-1.3931 -0.0008 -0.0006 -0.0003 9.2082 15.9203 39.3482 56.6077 77.8922</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">39.0159 56.5896 77.8867 111.1558 160.8355 182.0519 206.6176 216.3202 226.9950 244.8827 262.1973 269.5177 304.9753 322.0333 328.3515 366.6346 378.2087 416.0906 437.0033 461.4991 489.3075 514.1447 539.9100 600.4869 641.0003 686.5369 707.4834 767.4784 783.9100 789.0291 838.8406 847.4878 875.2623 897.0011 911.9716 929.2942 943.5191 956.6597 962.2008 980.5521 986.8544 1008.3135 1032.4724 1053.6082 1057.8605 1065.0828 1078.5810 1116.6815 1148.1484 1154.4820 1175.2649 1204.0779 1208.2956 1220.9522 1235.0351 1243.5788 1257.0032 1293.5809 1302.6504 1316.0190 1330.8578 1341.0812 1356.2074 1372.7487 1373.8920 1383.4188 1388.9485 1392.2711 1410.2356 1456.5910 1463.0786 1468.2366 1471.5923 1472.0135 1473.4133 1475.9570 1480.7954 1484.1740 1488.5315 1491.0212 1497.7336 1577.1301 1619.4356 2963.1493 2969.2925 2972.2563 2973.2073 2977.1839 2977.3271 2983.2688 2987.4348 3026.0494 3033.5027 3038.0402 3062.4081 3067.5906 3069.3736 3074.8697 3074.9087 3076.2584 3079.1043 3081.8355 3100.5393 3112.5450 3128.6489</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">2.4091 2.9631 3.0975 3.1813 2.9316 1.6006 1.2874 1.3985 1.3176 1.4945 1.2211 2.1676 2.4345 2.6748 2.6125 2.5649 2.3833 2.9512 2.9076 3.0488 3.0339 3.0553 3.0580 2.9344 3.6570 5.4746 2.4251 3.4547 1.5850 1.6969 1.4046 2.2093 2.7467 2.0317 1.5068 1.5094 1.5627 1.6697 1.4161 2.2363 1.9114 1.3427 1.6401 1.6258 1.7790 1.8276 1.9876 1.7713 2.0715 1.3394 1.9198 2.2683 1.8776 2.0968 1.7601 1.2519 1.8804 1.6977 1.3694 1.5846 1.6276 1.4445 1.4688 1.2119 5.0268 1.2263 1.2020 1.2318 2.7447 1.0653 1.0581 1.0536 1.1187 1.0426 1.0683 1.0681 1.0903 1.0723 1.0881 1.0782 2.2958 7.1638 6.3832 1.0784 1.0354 1.0409 1.0357 1.0368 1.0534 1.0594 1.0651 1.0998 1.1016 1.1025 1.0993 1.0985 1.0995 1.0999 1.0999 1.0994 1.0990 1.1011 1.0864 1.0896 1.0964</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0022 0.0056 0.0111 0.0232 0.0447 0.0313 0.0324 0.0386 0.0400 0.0528 0.0495 0.0928 0.1334 0.1634 0.1660 0.2031 0.2009 0.3010 0.3272 0.3826 0.4280 0.4759 0.5252 0.6234 0.8853 1.5203 0.7152 1.1989 0.5739 0.6224 0.5823 0.9349 1.2398 0.9631 0.7384 0.7680 0.8196 0.9003 0.7725 1.2668 1.0967 0.8043 1.0301 1.0634 1.1730 1.2215 1.3623 1.3014 1.6089 1.0518 1.5624 1.9376 1.6151 1.8416 1.5818 1.1407 1.7506 1.6738 1.3691 1.6169 1.6985 1.5306 1.5917 1.3455 5.5905 1.3828 1.3663 1.4068 3.2161 1.3317 1.3345 1.3382 1.4274 1.3311 1.3665 1.3709 1.4086 1.3917 1.4205 1.4123 3.0342 10.4985 9.8631 5.5789 5.3784 5.4180 5.3945 5.4146 5.5015 5.5552 5.6006 5.9337 5.9725 5.9955 6.0743 6.0903 6.1029 6.1272 6.1271 6.1301 6.1392 6.1614 6.1536 6.2192 6.3231</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0368 0.0867 0.4319 0.8834 0.0722 0.1592 0.0227 0.0090 0.0065 0.0057 0.0688 0.0965 0.2645 0.4758 0.2277 0.1132 0.3323 0.5071 0.1991 0.3085 2.1522 4.5927 4.3815 2.1655 2.7751 0.1236 4.5843 0.7382 1.1144 1.7909 30.0858 1.0019 9.2622 3.4023 7.9320 1.0733 2.3970 1.5557 0.0603 4.7385 1.9118 0.1883 22.6080 1.9338 3.0327 12.9270 7.4667 1.9108 5.7198 2.3916 2.9842 3.0440 4.1992 2.8628 2.7379 0.5767 2.3757 7.5983 0.8107 1.1051 1.0253 4.5990 2.0085 15.8972 3.3373 16.5278 8.6985 10.3268 9.8900 0.5863 0.3207 5.2943 5.8950 11.6148 7.6818 10.1255 10.5256 7.7310 3.2928 16.9720 44.1112 3.3926 6.8611 14.1413 27.4304 5.2925 44.9142 62.8009 51.5732 46.1104 52.3578 39.3812 9.1520 57.6259 3.6604 72.9876 68.0301 25.9358 53.9404 40.3492 35.6068 40.8770 16.8855 29.8192 25.5474</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="105">56.14 81.42 112.06 159.93 231.41 261.93 297.28 311.24 326.59 352.33 377.24 387.78 438.79 463.33 472.42 527.50 544.16 598.66 628.75 663.99 704.00 739.74 776.81 863.97 922.26 987.77 1017.91 1104.23 1127.87 1135.24 1206.90 1219.34 1259.31 1290.58 1312.12 1337.05 1357.51 1376.42 1384.39 1410.79 1419.86 1450.74 1485.50 1515.91 1522.02 1532.41 1551.84 1606.65 1651.93 1661.04 1690.94 1732.40 1738.47 1756.68 1776.94 1789.23 1808.54 1861.17 1874.22 1893.46 1914.81 1929.51 1951.28 1975.08 1976.72 1990.43 1998.38 2003.17 2029.01 2095.71 2105.04 2112.46 2117.29 2117.90 2119.91 2123.57 2130.53 2135.39 2141.66 2145.24 2154.90 2269.14 2330.00 4263.31 4272.14 4276.41 4277.78 4283.50 4283.70 4292.25 4298.25 4353.80 4364.53 4371.06 4406.12 4413.57 4416.14 4424.05 4424.10 4426.04 4430.14 4434.07 4460.98 4478.25 4501.42</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.328028</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.343480</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.344424</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.286340</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-583.660888</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-583.645436</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-583.644492</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-583.702577</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">215.537</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">61.607</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">122.249</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">41.816</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">32.169</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">213.760</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">55.645</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">48.264</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.308</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.573</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.943</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.607</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.249</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.540</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.307</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.641</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.073</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.645</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.816</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.990</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.651</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.800</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.903</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.660</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.771</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.767</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.669</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">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.674</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.729</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.599</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.696</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.389</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.631</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.300</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.712</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.619</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.268</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.740</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.541</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.094</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.748</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.517</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.046</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.435</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.905</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.390</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.836</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.335</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.762</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.845</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.274</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.685</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.219</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.624</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.162</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.565</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.031</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.449</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.149696e+20</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">19.175210</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">44.152552</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.553689e+05</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">4.743266</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">10.921773</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">0.112989e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.053037</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.542803</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.239280e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.378907</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.687976</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">-0.2669 0.1984 -0.1281</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3564</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.5806 -89.1083 -96.0060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1076 1.2416 1.2896</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.3177 1.7900 -5.1078 0.1076 1.2416 1.2896</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.1320 -6.1789 -1.5078 2.2227 -1.6141 2.6877 -4.8587 1.9244 -2.7453 0.0841</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3054.8487 -1395.3569 -447.6253 -7.4604 23.0135 -11.8402 10.5430 0.7322 2.1310 -733.6120 -608.0021 -326.2168 5.0689 6.2742 3.8740</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="138">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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="56">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-583.9889164</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.079E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.469E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.328028</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3434801</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H22)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1078633 0.074742 -0.0493699</array>
                  <array dataType="xsd:double"
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                        id="a2"
                        x3="-2.700401"
                        y3="0.818815"
                        z3="0.112366"/>
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                        id="a3"
                        x3="-1.88831"
                        y3="-1.530807"
                        z3="-0.426256"/>
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                        id="a4"
                        x3="-2.838199"
                        y3="-0.382251"
                        z3="-0.842902"/>
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                        x3="-0.183465"
                        y3="0.360836"
                        z3="0.096217"/>
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                        id="a6"
                        x3="-0.46963"
                        y3="-1.009779"
                        z3="-0.174312"/>
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                        x3="-1.157167"
                        y3="2.377472"
                        z3="1.339983"/>
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                        x3="-1.11164"
                        y3="2.325968"
                        z3="-1.189994"/>
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                        x3="1.167666"
                        y3="0.734844"
                        z3="0.329803"/>
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                        id="a10"
                        x3="-2.426956"
                        y3="-2.304916"
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                        id="a11"
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                        y3="-1.940554"
                        z3="-0.194077"/>
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                        id="a12"
                        x3="2.23605"
                        y3="-0.190079"
                        z3="0.312928"/>
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                        id="a13"
                        x3="1.93234"
                        y3="-1.549564"
                        z3="0.045057"/>
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                        id="a14"
                        x3="3.673973"
                        y3="0.26387"
                        z3="0.526527"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.402325"
                        y3="0.577327"
                        z3="-0.808484"/>
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                        id="a16"
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                        y3="1.6026"
                        z3="-0.145245"/>
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                        id="a17"
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                        id="a20"
                        x3="-2.605676"
                        y3="-0.064735"
                        z3="-1.878379"/>
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                        id="a21"
                        x3="-0.228549"
                        y3="2.975713"
                        z3="1.330597"/>
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                        id="a22"
                        x3="-2.007413"
                        y3="3.085611"
                        z3="1.36479"/>
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                        id="a23"
                        x3="-1.173117"
                        y3="1.785829"
                        z3="2.273543"/>
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                        id="a24"
                        x3="-0.103797"
                        y3="2.777369"
                        z3="-1.233907"/>
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                        id="a25"
                        x3="-1.245934"
                        y3="1.724718"
                        z3="-2.107129"/>
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                        id="a26"
                        x3="-1.856859"
                        y3="3.144465"
                        z3="-1.19839"/>
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                        id="a27"
                        x3="1.401243"
                        y3="1.787281"
                        z3="0.5360"/>
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                        id="a28"
                        x3="-2.528036"
                        y3="-1.641348"
                        z3="1.688842"/>
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                        id="a29"
                        x3="-3.419309"
                        y3="-2.743039"
                        z3="0.59316"/>
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                        id="a30"
                        x3="-1.742895"
                        y3="-3.124894"
                        z3="1.094642"/>
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                        id="a31"
                        x3="0.379262"
                        y3="-2.994836"
                        z3="-0.405843"/>
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                        id="a32"
                        x3="2.738117"
                        y3="-2.294116"
                        z3="0.023666"/>
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                        id="a33"
                        x3="3.691741"
                        y3="1.16684"
                        z3="1.166749"/>
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                        id="a34"
                        x3="4.238733"
                        y3="-0.520709"
                        z3="1.066745"/>
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                        id="a35"
                        x3="4.429983"
                        y3="-0.314192"
                        z3="-1.461262"/>
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                        id="a36"
                        x3="5.443287"
                        y3="0.902842"
                        z3="-0.625624"/>
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                        id="a37"
                        x3="3.881125"
                        y3="1.380081"
                        z3="-1.361141"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H22/c1-5-12-6-7-13-11(2)8-9-15(3,4)14(13)10-12/h6-7,10-11H,5,8-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,10,7,8,14,13,11,4,2,9,3,12,6,5,1/E:(3,4)/CRV:6.3,7.3,10.3,12.3,13.3,14.3/rA:37CCCCC3C3CCC3CC3C3C3CCHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;s2s3;s1;s3s5;s1;s1;s5;s3;s6;s9;s11s12;s12;s14;s2;s2;s3;s4;s4;s7;s7;s7;s8;s8;s8;s9;s10;s10;s10;s11;s13;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
