<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.0495"
                        y3="0.4761"
                        z3="0.1406"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.7553"
                        y3="0.3740"
                        z3="-1.2163"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.0864"
                        y3="0.6085"
                        z3="1.2686"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.7024"
                        y3="-0.8296"
                        z3="-1.2611"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.0828"
                        y3="1.6214"
                        z3="0.1658"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.5320"
                        y3="-0.9938"
                        z3="-0.0131"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.2519"
                        y3="-0.3256"
                        z3="1.1186"/>
                  <atom elementType="C" id="a8" x3="1.3794" y3="1.2837" z3="0.3490"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.9650"
                        y3="0.4112"
                        z3="-0.7693"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-4.6860"
                        y3="-1.9476"
                        z3="-0.1067"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4945"
                        y3="2.8876"
                        z3="-0.0035"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4415"
                        y3="0.1776"
                        z3="-0.6018"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.0588"
                        y3="-0.8293"
                        z3="0.0449"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.5453"
                        y3="-1.0020"
                        z3="0.1739"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.2509"
                        y3="-1.9123"
                        z3="0.7105"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.5085"
                        y3="-0.4648"
                        z3="0.3101"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.0238"
                        y3="0.2842"
                        z3="-2.0291"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.3397"
                        y3="1.2811"
                        z3="-1.4202"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.4947"
                        y3="1.6236"
                        z3="1.3407"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.5943"
                        y3="0.4026"
                        z3="2.2280"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.1174"
                        y3="-1.7456"
                        z3="-1.4112"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.3582"
                        y3="-0.7208"
                        z3="-2.1333"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.8842"
                        y3="-0.4546"
                        z3="1.9932"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4953"
                        y3="0.7738"
                        z3="1.3145"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.9705"
                        y3="2.2061"
                        z3="0.4274"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.8152"
                        y3="0.9120"
                        z3="-1.7353"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.4309"
                        y3="-0.5401"
                        z3="-0.8593"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.3299"
                        y3="-2.9478"
                        z3="-0.3734"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.3935"
                        y3="-1.6142"
                        z3="-0.8729"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.2324"
                        y3="-2.0294"
                        z3="0.8388"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2123"
                        y3="3.7111"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.5373"
                        y3="3.1436"
                        z3="-0.1545"/>
                  <atom elementType="H"
                        id="a33"
                        x3="4.0722"
                        y3="0.9405"
                        z3="-1.0566"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.8589"
                        y3="-1.9538"
                        z3="-0.2664"/>
                  <atom elementType="H"
                        id="a35"
                        x3="6.0887"
                        y3="-0.2012"
                        z3="-0.3383"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.8425"
                        y3="-0.9874"
                        z3="1.2274"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.1790"
                        y3="-1.7103"
                        z3="0.7645"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.5914"
                        y3="-2.0478"
                        z3="1.7434"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.3887"
                        y3="-2.8605"
                        z3="0.1801"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" 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 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,9,12,8,7,4,3,2,13,6,5,1/E:(1,2)/CRV:4.3,6.3,8.3,12.3,13.3,14.3/rA:39CCCCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s5;s8;s6;s5;s9;s12;s13;s13;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9529.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=000068128.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000068128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 3 5 16 4 17 18 7 19 20 6 21 22 8 11 7 10 23 9 24 25 12 26 27 28 29 30 31 32 13 33 14 15 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.5329 1.5379 1.499 1.0985 1.5322 1.0972 1.0981 1.5011 1.0965 1.0977 1.5075 1.0972 1.0967 1.5118 1.3422 1.3438 1.5001 1.0869 1.5345 1.098 1.0983 1.5042 1.0984 1.0947 1.0947 1.0949 1.0951 1.0852 1.0843 1.3465 1.0893 1.502 1.5062 1.0946 1.0949 1.0947 1.0921 1.096 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 1 1 1 4 4 17 1 1 1 7 7 19 2 2 2 6 6 21 1 1 8 4 4 7 3 3 6 5 5 5 9 9 24 8 8 8 12 12 26 6 6 6 28 28 29 5 5 31 9 9 13 12 12 14 13 13 13 34 34 35 13 13 13 37 37 38</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 8 8 8 8 8 8 9 9 9 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">3 5 16 5 16 16 4 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 8 11 11 7 10 10 6 23 23 9 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 32 13 33 33 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">110.1547 111.2672 107.8362 110.8987 107.0149 109.5262 111.273 110.7463 110.7549 109.0358 108.3303 106.5504 113.3671 112.2712 108.8231 107.069 108.5826 106.4454 113.6725 109.2833 108.3586 108.4048 109.8847 107.0297 117.0722 121.391 121.5126 121.8924 116.164 121.9435 123.7395 116.4308 119.8284 114.0656 108.2024 109.9723 109.6632 108.9135 105.6894 112.441 109.2473 111.5817 107.6147 110.6778 104.9146 110.2371 110.3136 112.1769 108.5381 107.7228 107.7302 121.0379 122.3634 116.5982 128.2868 114.3972 117.3088 125.5151 120.2658 114.218 110.424 111.5232 110.4746 107.7943 108.7187 107.7994 114.5394 109.7992 109.9395 106.3318 107.9139 108.0772</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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">3 3 3 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 3 3 16 16 1 1 1 17 17 17 18 18 18 1 1 19 19 20 20 2 2 21 21 22 22 1 1 1 11 11 11 1 1 8 8 4 4 10 10 4 4 4 7 7 7 5 5 5 24 24 24 25 25 25 8 8 26 26 27 27 9 9 33 33 12 12 12 15 15 15 12 12 12 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">4 17 18 4 17 18 4 17 18 7 19 20 7 19 20 7 19 20 8 11 8 11 8 11 6 21 22 6 21 22 6 21 22 6 23 6 23 6 23 7 10 7 10 7 10 9 24 25 9 24 25 31 32 31 32 3 23 3 23 28 29 30 28 29 30 12 26 27 12 26 27 12 26 27 13 33 13 33 13 33 14 15 14 15 34 35 36 34 35 36 37 38 39 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-58.8359 179.714 61.7252 177.7551 56.3051 -61.6837 57.6221 -63.828 178.1833 43.6026 -77.8956 164.5356 167.226 45.7278 -71.841 -73.3676 165.1342 47.5654 -116.6837 61.5486 120.3331 -61.4345 2.4446 -179.3231 43.6209 -77.618 166.0853 166.0635 44.8246 -71.472 -78.3576 160.4035 44.1069 -14.1256 165.4538 110.2447 -70.1759 -135.1942 44.3853 -13.469 166.6432 108.2594 -71.6283 -135.0881 45.0242 61.6432 -60.6865 -175.6719 -116.5868 121.0835 6.0981 -179.0582 0.6806 -0.9045 178.8343 -1.6345 178.7996 178.2467 -1.3191 59.0019 -60.8524 179.0438 -120.8858 119.2599 -0.8438 175.989 56.5828 -58.9663 -62.4854 178.1084 62.5592 52.728 -66.6782 177.7726 91.0737 -87.912 -148.5731 32.4412 -34.4645 146.5498 179.9998 0.3978 -1.0399 179.3582 -120.3705 -0.5423 119.3261 59.2526 179.0808 -61.0508 -9.9575 -129.4893 111.7321 170.3977 50.8659 -67.9127</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">217</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 47358 LenC2= 8668 LenP2D= 28081.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 198 RedAO= T EigKep= 1.25D-03 NBF= 198</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 217</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00037 0.00077 0.00115 0.00338 0.00466 0.00569 0.00603 0.00676 0.00758 0.01151 0.01254 0.01321 0.01466 0.01590 0.01660 0.02808 0.02859 0.02942 0.03035 0.03251 0.04051 0.04115 0.04215 0.04364 0.05002 0.05286 0.05385 0.05428 0.05533 0.05747 0.06108 0.06905 0.07049 0.07067 0.07238 0.07260 0.07319 0.08008 0.08168 0.08833 0.09286 0.09403 0.09578 0.09954 0.11882 0.12811 0.12876 0.13742 0.15863 0.15893 0.15984 0.15996 0.15997 0.16000 0.16006 0.16013 0.16015 0.16059 0.16110 0.16156 0.16290 0.18321 0.19391 0.21102 0.21975 0.22555 0.23192 0.24622 0.24998 0.25144 0.25769 0.27166 0.28002 0.28530 0.28611 0.30663 0.31114 0.31322 0.31837 0.32033 0.32324 0.32573 0.32718 0.33760 0.33851 0.33857 0.33894 0.33918 0.33947 0.33982 0.34017 0.34024 0.34108 0.34163 0.34208 0.34230 0.34241 0.34273 0.34278 0.34296 0.34319 0.34431 0.34767 0.35131 0.35309 0.35497 0.35928 0.36820 0.54680 0.57364 0.59059</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.98043312D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00441730 0.00000890 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000650 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="207">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="207">2.93500 2.94091 2.89968 2.09923 2.92054 2.09140 2.09333 2.87087 2.09805 2.09548 2.88212 2.10133 2.09728 2.87811 2.57139 2.57428 2.86565 2.07913 2.95568 2.09661 2.09241 2.86208 2.09642 2.08913 2.09542 2.09515 2.08645 2.07223 2.07295 2.57961 2.08335 2.87536 2.87106 2.09487 2.08611 2.09500 2.08242 2.09425 2.09469 1.90127 1.98398 1.86912 1.94836 1.86757 1.88825 1.93733 1.92226 1.90127 1.92465 1.91200 1.86476 1.96188 1.90251 1.91448 1.92211 1.91718 1.84180 1.97505 1.91966 1.91548 1.90115 1.90714 1.84044 2.03205 2.13264 2.11846 2.11792 2.02849 2.13675 2.16908 2.03706 2.07705 1.96932 1.91858 1.92430 1.88381 1.89688 1.86771 1.95713 1.87815 1.90971 1.91450 1.94229 1.85835 1.93833 1.94091 1.95293 1.85779 1.88424 1.88583 2.11868 2.13465 2.02985 2.24045 1.99697 2.04567 2.10808 2.17835 1.99674 1.93845 1.95216 1.93760 1.88590 1.85930 1.88688 1.97622 1.92880 1.92978 1.88344 1.88197 1.85900 -1.08049 3.06609 1.02622 3.01812 0.88152 -1.15835 0.93363 -1.20298 3.04034 0.80566 -1.33050 2.94404 3.01089 0.87472 -1.13392 -1.20946 2.93756 0.92892 -2.17490 0.97547 1.94909 -1.18373 -0.10133 3.04904 0.79294 -1.33768 2.92825 2.92817 0.79754 -1.21971 -1.30741 2.84514 0.82789 -0.27887 2.86039 1.84617 -1.29775 -2.41573 0.72354 -0.24283 2.90461 1.89811 -1.23763 -2.38278 0.76466 1.25332 -0.85037 -2.90535 -1.89697 2.28252 0.22755 3.12410 -0.02134 -0.00829 3.12945 -0.01812 3.12585 3.11725 -0.02196 0.98449 -1.08098 3.09142 -2.15119 2.06653 -0.04425 -3.13516 1.04112 -0.97128 -1.01170 -3.11861 1.15218 1.00810 -1.09881 -3.11121 2.06023 -1.06570 -2.13720 1.02005 -0.08536 3.07189 -3.13305 0.01277 -0.00748 3.13833 -2.11205 -0.00344 2.10584 1.02574 3.13435 -1.03956 -0.04028 -2.15552 2.07377 3.10530 0.99006 -1.06384</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="207">0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="207">-0.00002 0.00008 -0.00012 0.00001 -0.00005 -0.00004 0.00004 -0.00003 0.00002 0.00003 0.00003 0.00002 -0.00003 0.00003 -0.00003 0.00002 -0.00005 -0.00001 -0.00007 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00003 0.00003 -0.00004 0.00009 -0.00016 0.00004 -0.00001 -0.00006 -0.00002 0.00002 0.00003 -0.00014 0.00065 -0.00008 -0.00044 -0.00004 0.00002 -0.00026 0.00000 0.00022 0.00014 -0.00016 0.00007 0.00001 -0.00018 0.00008 0.00012 -0.00004 0.00002 -0.00015 -0.00011 0.00016 0.00009 0.00000 0.00003 -0.00018 0.00005 0.00012 -0.00009 0.00014 -0.00005 0.00003 0.00002 -0.00005 -0.00024 0.00006 0.00006 0.00011 0.00001 0.00001 0.00021 -0.00009 -0.00001 -0.00004 0.00004 -0.00014 -0.00001 0.00008 0.00000 -0.00003 -0.00007 0.00003 0.00004 -0.00005 0.00001 -0.00008 0.00008 0.00000 -0.00018 0.00017 0.00001 -0.00009 -0.00013 0.00013 -0.00005 0.00001 0.00013 0.00013 -0.00005 0.00012 -0.00009 -0.00002 -0.00012 -0.00061 -0.00061 -0.00082 -0.00040 -0.00040 -0.00062 -0.00077 -0.00077 -0.00098 -0.00015 -0.00018 -0.00014 0.00028 0.00025 0.00029 0.00003 0.00000 0.00004 -0.00609 -0.00564 -0.00606 -0.00561 -0.00577 -0.00532 0.00101 0.00108 0.00102 0.00093 0.00100 0.00094 0.00100 0.00108 0.00102 0.00056 0.00059 0.00042 0.00045 0.00048 0.00051 -0.00065 -0.00047 -0.00083 -0.00065 -0.00075 -0.00057 0.00322 0.00320 0.00312 0.00277 0.00275 0.00267 -0.00063 -0.00062 -0.00016 -0.00014 -0.00016 -0.00019 -0.00035 -0.00038 0.00167 0.00167 0.00158 0.00185 0.00184 0.00176 0.00092 0.00090 0.00111 0.00091 0.00089 0.00111 0.00099 0.00097 0.00118 -0.00122 -0.00123 -0.00122 -0.00123 -0.00139 -0.00140 -0.00062 -0.00054 -0.00061 -0.00053 0.00486 0.00465 0.00482 0.00479 0.00458 0.00475 0.00383 0.00389 0.00399 0.00391 0.00397 0.00407</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="207">2.93498 2.94099 2.89956 2.09925 2.92049 2.09136 2.09337 2.87083 2.09807 2.09551 2.88215 2.10135 2.09725 2.87813 2.57136 2.57430 2.86560 2.07912 2.95561 2.09659 2.09241 2.86206 2.09641 2.08914 2.09544 2.09513 2.08644 2.07224 2.07292 2.57964 2.08330 2.87545 2.87089 2.09490 2.08610 2.09493 2.08241 2.09426 2.09472 1.90114 1.98464 1.86905 1.94792 1.86752 1.88827 1.93707 1.92226 1.90149 1.92479 1.91184 1.86483 1.96189 1.90233 1.91456 1.92223 1.91714 1.84182 1.97490 1.91955 1.91564 1.90124 1.90714 1.84047 2.03187 2.13270 2.11858 2.11783 2.02864 2.13670 2.16911 2.03708 2.07700 1.96908 1.91863 1.92436 1.88392 1.89690 1.86772 1.95735 1.87806 1.90970 1.91446 1.94233 1.85821 1.93832 1.94099 1.95292 1.85775 1.88417 1.88586 2.11872 2.13460 2.02986 2.24037 1.99705 2.04567 2.10790 2.17853 1.99675 1.93836 1.95203 1.93773 1.88585 1.85931 1.88702 1.97635 1.92876 1.92990 1.88335 1.88195 1.85888 -1.08109 3.06549 1.02540 3.01772 0.88111 -1.15897 0.93287 -1.20374 3.03935 0.80551 -1.33068 2.94390 3.01116 0.87497 -1.13363 -1.20943 2.93757 0.92896 -2.18099 0.96983 1.94303 -1.18934 -0.10709 3.04373 0.79395 -1.33660 2.92927 2.92909 0.79854 -1.21877 -1.30641 2.84622 0.82891 -0.27831 2.86099 1.84659 -1.29730 -2.41525 0.72405 -0.24348 2.90414 1.89728 -1.23829 -2.38353 0.76409 1.25654 -0.84717 -2.90223 -1.89420 2.28528 0.23022 3.12347 -0.02196 -0.00844 3.12931 -0.01829 3.12565 3.11691 -0.02234 0.98616 -1.07932 3.09300 -2.14934 2.06837 -0.04250 -3.13424 1.04201 -0.97016 -1.01079 -3.11772 1.15329 1.00909 -1.09784 -3.11002 2.05901 -1.06693 -2.13842 1.01882 -0.08675 3.07049 -3.13366 0.01223 -0.00809 3.13781 -2.10719 0.00121 2.11066 1.03053 3.13893 -1.03481 -0.03645 -2.15163 2.07776 3.10920 0.99402 -1.05977</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000025 0.000006 0.019518 0.004417</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.996956e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="39">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">2 3 5 16 4 17 18 7 19 20 6 21 22 8 11 7 10 23 9 24 25 12 26 27 28 29 30 31 32 13 33 14 15 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.5531 1.5563 1.5344 1.1109 1.5455 1.1067 1.1077 1.5192 1.1102 1.1089 1.5251 1.112 1.1098 1.523 1.3607 1.3623 1.5164 1.1002 1.5641 1.1095 1.1073 1.5145 1.1094 1.1055 1.1088 1.1087 1.1041 1.0966 1.097 1.3651 1.1025 1.5216 1.5193 1.1086 1.1039 1.1086 1.102 1.1082 1.1085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 3 3 5 1 1 1 4 4 17 1 1 1 7 7 19 2 2 2 6 6 21 1 1 8 4 4 7 3 3 6 5 5 5 9 9 24 8 8 8 12 12 26 6 6 6 28 28 29 5 5 31 9 9 13 12 12 14 13 13 13 34 34 35 13 13 13 37 37 38</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 8 8 8 8 8 8 9 9 9 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">3 5 16 5 16 16 4 17 18 17 18 18 7 19 20 19 20 20 6 21 22 21 22 22 8 11 11 7 10 10 6 23 23 9 24 25 24 25 25 12 26 27 26 27 27 28 29 30 29 30 30 31 32 32 13 33 33 14 15 15 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="72">108.9349 113.6738 107.0929 111.6327 107.0037 108.1888 111.0008 110.1375 108.9347 110.2742 109.5494 106.8428 112.4077 109.0059 109.6915 110.1289 109.8461 105.5274 113.162 109.9883 109.7489 108.9279 109.2712 105.4497 116.4278 122.1915 121.3788 121.3481 116.2241 122.4269 124.2791 116.7148 119.006 112.834 109.9264 110.2541 107.9343 108.6835 107.012 112.1356 107.6103 109.418 109.693 111.2849 106.4753 111.0581 111.206 111.8945 106.4435 107.9588 108.0503 121.3912 122.3064 116.3021 128.3683 114.418 117.2081 120.784 124.8105 114.4051 111.0649 111.8505 111.0162 108.0539 106.5298 108.1104 113.229 110.5124 110.5683 107.9132 107.8289 106.5129</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="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">3 3 3 5 5 5 16 16 16 2 2 2 5 5 5 16 16 16 2 2 3 3 16 16 1 1 1 17 17 17 18 18 18 1 1 19 19 20 20 2 2 21 21 22 22 1 1 1 11 11 11 1 1 8 8 4 4 10 10 4 4 4 7 7 7 5 5 5 24 24 24 25 25 25 8 8 26 26 27 27 9 9 33 33 12 12 12 15 15 15 12 12 12 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">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 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">4 17 18 4 17 18 4 17 18 7 19 20 7 19 20 7 19 20 8 11 8 11 8 11 6 21 22 6 21 22 6 21 22 6 23 6 23 6 23 7 10 7 10 7 10 9 24 25 9 24 25 31 32 31 32 3 23 3 23 28 29 30 28 29 30 12 26 27 12 26 27 12 26 27 13 33 13 33 13 33 14 15 14 15 34 35 36 34 35 36 37 38 39 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-61.9073 175.6742 58.7982 172.9258 50.5072 -66.3688 53.4931 -68.9254 174.1986 46.161 -76.232 168.6811 172.511 50.118 -64.9688 -69.2969 168.3101 53.2232 -124.6125 55.8902 111.6747 -67.8225 -5.8055 174.6972 45.4323 -76.6437 167.7763 167.7715 45.6955 -69.8845 -74.9092 163.0148 47.4348 -15.9783 163.8884 105.7778 -74.3555 -138.4111 41.4555 -13.9133 166.4218 108.7538 -70.9111 -136.5232 43.8119 71.8099 -48.7226 -166.4641 -108.6885 130.779 13.0375 178.9978 -1.2229 -0.4749 179.3045 -1.0383 179.0978 178.6055 -1.2583 56.4071 -61.9357 177.1255 -123.2538 118.4033 -2.5355 -179.6313 59.6515 -55.6502 -57.9661 -178.6832 66.015 57.7598 -62.9573 -178.259 118.0425 -61.0604 -122.4526 58.4445 -4.8906 176.0065 -179.5103 0.7316 -0.4288 179.8132 -121.0113 -0.1969 120.6559 58.7705 179.585 -59.5622 -2.3078 -123.5022 118.8183 177.9204 56.726</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.0495"
                                 y3="0.4761"
                                 z3="0.1406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.7553"
                                 y3="0.3740"
                                 z3="-1.2163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.0864"
                                 y3="0.6085"
                                 z3="1.2686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.7024"
                                 y3="-0.8296"
                                 z3="-1.2611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.0828"
                                 y3="1.6214"
                                 z3="0.1658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.5320"
                                 y3="-0.9938"
                                 z3="-0.0131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.2519"
                                 y3="-0.3256"
                                 z3="1.1186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.3794" y3="1.2837" z3="0.3490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.9650"
                                 y3="0.4112"
                                 z3="-0.7693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.6860"
                                 y3="-1.9476"
                                 z3="-0.1067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4945"
                                 y3="2.8876"
                                 z3="-0.0035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4415"
                                 y3="0.1776"
                                 z3="-0.6018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.0588"
                                 y3="-0.8293"
                                 z3="0.0449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.5453"
                                 y3="-1.0020"
                                 z3="0.1739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.2509"
                                 y3="-1.9123"
                                 z3="0.7105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.5085"
                                 y3="-0.4648"
                                 z3="0.3101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.0238"
                                 y3="0.2842"
                                 z3="-2.0291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.3397"
                                 y3="1.2811"
                                 z3="-1.4202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.4947"
                                 y3="1.6236"
                                 z3="1.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.5943"
                                 y3="0.4026"
                                 z3="2.2280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.1174"
                                 y3="-1.7456"
                                 z3="-1.4112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.3582"
                                 y3="-0.7208"
                                 z3="-2.1333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.8842"
                                 y3="-0.4546"
                                 z3="1.9932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.4953"
                                 y3="0.7738"
                                 z3="1.3145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.9705"
                                 y3="2.2061"
                                 z3="0.4274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.8152"
                                 y3="0.9120"
                                 z3="-1.7353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.4309"
                                 y3="-0.5401"
                                 z3="-0.8593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.3299"
                                 y3="-2.9478"
                                 z3="-0.3734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.3935"
                                 y3="-1.6142"
                                 z3="-0.8729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.2324"
                                 y3="-2.0294"
                                 z3="0.8388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.2123"
                                 y3="3.7111"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.5373"
                                 y3="3.1436"
                                 z3="-0.1545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.0722"
                                 y3="0.9405"
                                 z3="-1.0566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.8589"
                                 y3="-1.9538"
                                 z3="-0.2664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="6.0887"
                                 y3="-0.2012"
                                 z3="-0.3383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.8425"
                                 y3="-0.9874"
                                 z3="1.2274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.1790"
                                 y3="-1.7103"
                                 z3="0.7645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.5914"
                                 y3="-2.0478"
                                 z3="1.7434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.3887"
                                 y3="-2.8605"
                                 z3="0.1801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" 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 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,9,12,8,7,4,3,2,13,6,5,1/E:(1,2)/CRV:4.3,6.3,8.3,12.3,13.3,14.3/rA:39CCCCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s5;s8;s6;s5;s9;s12;s13;s13;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.532891 0.000000 1.537880 2.517806 0.000000 2.530157 1.532207 2.974386 0.000000 1.498952 2.502691 2.501309 3.860796 0.000000 2.889124 2.544647 2.509956 1.507548 4.332235 0.000000 2.539640 2.860246 1.501144 2.493780 3.839509 1.343760 0.000000 2.568113 3.619953 3.648743 4.870272 1.511831 5.425861 4.962970 0.000000 3.149498 3.747242 4.539362 4.854490 2.555872 5.723886 5.596703 1.534529 0.000000 4.377169 3.900005 3.896539 2.552887 5.831078 1.500070 2.487747 6.887528 7.087932 0.000000 2.478734 3.062464 3.057234 4.502661 1.342171 4.928668 4.380299 2.491637 3.573254 6.399881 0.000000 4.561726 5.236689 5.851645 6.260722 3.885159 7.095664 6.929256 2.525814 1.504220 8.415335 4.816031 0.000000 5.273325 6.069787 6.428701 6.886179 4.813876 7.592804 7.406273 3.425847 2.566274 8.817318 5.877944 1.346524 0.000000 6.758497 7.558094 7.876225 8.373381 6.209493 9.079230 8.873596 4.754977 3.962992 10.278735 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0146295 0.2458515 0.2200839</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="198">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="198">1.17424 0.81403 0.72183 0.62394 0.88721 0.90393 0.86898 0.02435 0.14101 0.01512 1.17426 0.81414 0.72392 0.63247 0.89570 0.89491 0.88302 0.17839 0.15761 0.14251 1.17424 0.81410 0.72642 0.64251 0.87593 0.91630 0.89893 0.10602 0.18553 0.16478 1.17422 0.81413 0.72422 0.63764 0.90008 0.89836 0.89674 0.15157 0.16220 0.17291 1.17444 0.81390 0.75964 0.35168 0.89746 0.92785 0.74244 -0.25820 -0.20387 0.15060 1.17441 0.81408 0.75412 0.34267 0.84469 0.82961 0.90147 -0.05019 0.05347 -0.11140 1.17438 0.81407 0.74447 0.53868 0.86062 0.83301 0.92056 0.19503 0.18839 0.14964 1.17426 0.81407 0.72640 0.69137 0.87645 0.91723 0.88976 0.11036 0.24576 0.17652 1.17424 0.81417 0.72730 0.62745 0.87923 0.91751 0.89356 0.09205 0.17489 0.16893 1.17418 0.81428 0.72581 0.72462 0.90116 0.91146 0.93429 0.18063 0.20503 0.26045 1.17434 0.81414 0.74306 0.64065 0.93381 0.93472 0.78619 0.33409 0.15735 0.30814 1.17440 0.81402 0.74781 0.49461 0.89219 0.88949 0.82371 0.12166 0.16520 0.21996 1.17444 0.81408 0.75693 0.34899 0.88872 0.87119 0.80298 -0.15460 -0.01294 0.11728 1.17418 0.81430 0.72709 0.71211 0.88312 0.93305 0.92846 0.14455 0.24488 0.23247 1.17418 0.81427 0.72552 0.71840 0.92278 0.90723 0.91482 0.21639 0.20583 0.21098 0.52274 0.25702 0.51953 0.26074 0.51837 0.25592 0.51676 0.24599 0.51734 0.26717 0.51693 0.26717 0.51698 0.26901 0.52223 0.26100 0.51642 0.26390 0.51724 0.25643 0.51738 0.26053 0.51993 0.26580 0.51360 0.26653 0.51369 0.26657 0.51492 0.25682 0.51903 0.25450 0.51997 0.25908 0.52283 0.25176 0.51248 0.26780 0.51458 0.25419 0.51288 0.26654 0.51771 0.24331 0.51308 0.26933 0.51275 0.26282</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.3536 -0.8880 -0.0644</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.9579</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.3828 -93.8933 -94.0750</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2529 1.8311 -0.7501</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.4009 -1.1096 -1.2913 -0.2529 1.8311 -0.7501</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">5.8910 8.6118 4.9468 3.6534 -3.4614 2.1258 -8.7798 0.1816 -4.0416 -4.7685</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5416.2992 -1166.4503 -487.1494 -3.9670 -6.6801 -4.8256 9.9786 -13.3114 -2.7985 -1089.5248 -978.2202 -298.6189 -19.5444 -8.1548 4.0091</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="-1.113895"
                                 y3="0.612826"
                                 z3="0.094238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.858323"
                                 y3="0.338117"
                                 z3="-1.240898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.163771"
                                 y3="0.837114"
                                 z3="1.220917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.714489"
                                 y3="-0.944879"
                                 z3="-1.143854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.11327"
                                 y3="1.773372"
                                 z3="0.014259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.526388"
                                 y3="-1.028252"
                                 z3="0.144537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.268069"
                                 y3="-0.20597"
                                 z3="1.199456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.32088"
                                 y3="1.461106"
                                 z3="0.420855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.06777"
                                 y3="0.569448"
                                 z3="-0.624825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.621134"
                                 y3="-2.076989"
                                 z3="0.180028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.480328"
                                 y3="3.020665"
                                 z3="-0.387093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.488724"
                                 y3="0.261355"
                                 z3="-0.200773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.049582"
                                 y3="-0.955036"
                                 z3="0.06237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.505532"
                                 y3="-1.065035"
                                 z3="0.490514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.323351"
                                 y3="-2.28553"
                                 z3="-0.040792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.553461"
                                 y3="-0.311111"
                                 z3="0.351681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.131966"
                                 y3="0.252532"
                                 z3="-2.071508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.510948"
                                 y3="1.202575"
                                 z3="-1.473024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.59658"
                                 y3="1.853973"
                                 z3="1.11461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.659263"
                                 y3="0.830975"
                                 z3="2.208363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.063162"
                                 y3="-1.84304"
                                 z3="-1.218515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.400953"
                                 y3="-1.004332"
                                 z3="-2.013887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.887548"
                                 y3="-0.289134"
                                 z3="2.1049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.330496"
                                 y3="0.927641"
                                 z3="1.393619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.892696"
                                 y3="2.399009"
                                 z3="0.560068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.076011"
                                 y3="1.118237"
                                 z3="-1.588919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.490317"
                                 y3="-0.357487"
                                 z3="-0.796623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.212473"
                                 y3="-3.086704"
                                 z3="-0.027369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.387715"
                                 y3="-1.882971"
                                 z3="-0.597103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.1283"
                                 y3="-2.109731"
                                 z3="1.160206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.242334"
                                 y3="3.844611"
                                 z3="-0.423913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.506055"
                                 y3="3.259701"
                                 z3="-0.693789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.131637"
                                 y3="1.149085"
                                 z3="-0.082384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.082246"
                                 y3="-1.694746"
                                 z3="-0.216425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.993704"
                                 y3="-0.076395"
                                 z3="0.544601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.592149"
                                 y3="-1.547019"
                                 z3="1.485119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.261599"
                                 y3="-2.180902"
                                 z3="-0.316609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.373097"
                                 y3="-2.83083"
                                 z3="0.922713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.807763"
                                 y3="-2.936046"
                                 z3="-0.796349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,9,12,8,7,4,3,2,13,6,5,1/E:(1,2)/CRV:4.3,6.3,8.3,12.3,13.3,14.3/rA:39CCCCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s5;s8;s6;s5;s9;s12;s13;s13;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.553134 0.000000 1.556262 2.530381 0.000000 2.553667 1.545483 3.011798 0.000000 1.534442 2.584683 2.556786 3.936553 0.000000 2.918183 2.562974 2.548511 1.525150 4.417629 0.000000 2.555857 2.870321 1.519197 2.518638 3.908356 1.362251 0.000000 2.598920 3.758970 3.629360 4.951896 1.523029 5.456121 4.944068 0.000000 3.262196 3.980862 4.624322 5.043072 2.571925 5.868490 5.692140 1.564080 0.000000 4.420768 3.935085 3.951465 2.582563 5.930733 1.516436 2.524030 6.919800 7.238291 0.000000 2.535897 3.134313 3.191798 4.614076 1.360719 5.094589 4.549705 2.515821 3.543697 6.591963 0.000000 4.625437 5.447813 5.856911 6.389386 3.912391 7.141017 6.916162 2.554481 1.514547 8.448826 4.837550 0.000000 5.396360 6.186606 6.569611 6.870788 4.977536 7.576769 7.443257 3.662249 2.593042 8.743794 6.043865 1.365069 0.000000 6.840253 7.693697 7.935356 8.381786 6.313027 9.038619 8.844019 4.888513 3.966576 10.181838 7.300251 2.510917 1.521578 0.000000 5.301684 5.930727 6.438270 6.282484 5.318655 6.966636 7.022080 4.273206 3.173087 7.950289 6.537860 2.557257 1.519298 2.556132 0.000000 1.110865 2.158812 2.160345 2.703392 2.157009 3.065207 2.845852 2.580443 2.932542 4.437764 3.413483 4.119731 4.656860 6.107297 4.368299 0.000000 2.195585 1.106721 3.499489 2.190597 2.775089 3.504928 3.933493 3.699861 3.525853 4.761341 3.305215 4.985028 5.732372 7.235767 5.515017 2.554252 0.000000 2.180796 1.107741 2.740695 2.182050 2.878659 2.936701 3.114383 4.282116 4.699463 4.235683 2.933958 6.204884 7.074834 8.559293 6.946741 3.074500 1.778302 0.000000 2.186312 2.896768 1.110238 3.598352 2.717369 3.180064 2.168286 3.997765 5.141187 4.519373 2.845137 6.426320 7.291722 8.634485 7.315465 3.073107 3.855004 2.669738 0.000000 2.194206 3.489976 1.108880 3.937577 2.844696 3.346977 2.163655 3.531784 4.688937 4.619856 3.594583 5.712283 6.355001 7.607901 6.292674 2.444264 4.350854 3.796849 1.766744 0.000000 2.942058 2.190869 3.625490 1.111978 4.289551 2.159357 3.158858 5.005662 4.820495 2.924701 5.181916 6.023929 6.308316 7.798154 5.531487 2.662991 2.446660 3.088861 4.404080 4.365430 0.000000 3.505713 2.186181 3.922435 1.109831 4.757928 2.162198 3.313701 5.856796 5.857748 2.729963 5.232314 7.235814 7.734581 9.252091 7.123962 3.766255 2.594481 2.440304 4.313284 4.922319 1.767974 0.000000 3.542520 3.963024 2.240818 3.515746 4.782246 2.125971 1.100227 5.746918 6.607146 2.727582 5.364135 7.747810 8.222736 9.562333 7.783743 3.767014 5.032794 4.113607 2.690759 2.496117 4.097328 4.208644 0.000000 2.786134 4.178131 3.499703 5.129035 2.168491 5.382847 4.740208 1.109480 2.178529 6.776614 3.291014 2.764774 3.565126 4.713521 4.043943 2.483834 4.304253 4.801033 4.044485 3.100292 5.100670 6.142493 5.405039 0.000000 3.528035 4.643371 4.396722 5.942313 2.170997 6.425360 5.816204 1.107256 2.186759 7.912583 2.629604 2.774121 4.018641 5.005699 4.934847 3.656755 4.547651 4.995697 4.556114 4.218059 6.066889 6.799315 6.559256 1.782077 0.000000 3.641971 4.026001 5.094110 5.234827 2.791475 6.244930 6.171527 2.174160 1.109375 7.628262 3.405655 2.157998 3.304573 4.566436 3.941850 3.566943 3.357596 4.589197 5.448254 5.334242 5.102853 5.889230 7.154650 3.080202 2.508410 0.000000 2.918400 3.448860 4.341647 4.259811 2.787398 5.148110 5.162318 2.195050 1.105521 6.423423 3.932312 2.175232 2.764918 4.275429 2.765618 2.344735 2.978896 4.347578 5.024550 4.512454 3.874542 5.081797 6.111051 2.544456 3.098514 1.774410 0.000000 4.827266 4.329443 4.599103 2.842166 6.358108 2.176578 3.270417 7.176453 7.291492 1.108847 7.166468 8.399286 8.533089 9.939566 7.578305 4.608250 4.981819 4.835600 5.322173 5.183202 2.754100 2.990166 3.532498 6.989898 8.228682 7.724312 6.368845 0.000000 4.997249 4.219516 4.593242 2.885323 6.446889 2.178328 3.245436 7.564677 7.848528 1.108703 6.940619 9.140371 9.505711 10.977922 8.738090 5.171165 4.984540 4.308552 4.968415 5.397916 3.382366 2.593551 3.477303 7.549627 8.525185 8.105440 7.047995 1.776166 0.000000 4.966292 4.738144 4.180432 3.534410 6.445324 2.183415 2.662011 7.408740 7.883385 1.104100 7.093570 9.040322 9.315153 10.705992 8.538367 4.981756 5.656407 4.975520 4.703471 4.666969 3.889024 3.778954 2.397183 7.141159 8.365601 8.359399 7.120788 1.789846 1.790768 0.000000 3.542919 4.168420 4.188061 5.674534 2.146737 6.186372 5.600488 2.749180 3.754900 7.686574 1.096578 4.840306 6.145585 7.255484 6.871541 4.301728 4.184053 3.957467 3.793300 4.430232 6.188383 6.270072 6.366999 3.605029 2.404512 3.486075 4.399319 8.248981 8.033222 8.173575 0.000000 2.789394 2.993171 3.157153 4.397881 2.156468 4.813634 4.324343 3.531138 4.473750 6.240796 1.096957 5.846449 7.014334 8.322756 7.382354 3.840721 3.328831 2.418425 2.536852 3.787435 5.159813 4.849255 5.108659 4.223955 3.723500 4.268292 4.698178 6.931498 6.443889 6.737117 1.863282 0.000000 5.275829 6.154627 6.436465 7.237461 4.291656 7.964774 7.631182 2.872449 2.211281 9.332063 4.986570 1.102460 2.110691 2.667982 3.528688 4.926533 5.697888 6.786801 6.870121 6.235643 6.972742 8.068941 8.435639 3.173958 2.643465 2.548763 3.123534 9.357836 10.003817 9.894965 4.744383 6.050792 0.000000 7.563454 8.260430 8.744888 8.877216 7.103906 9.638483 9.573378 5.747707 4.627027 10.717538 8.082797 3.248527 2.180968 1.108557 2.826901 6.802190 7.699225 9.155135 9.470326 8.496460 8.208157 9.676704 10.332525 5.661120 5.908815 5.083949 4.817748 10.390117 11.477820 11.302374 8.051838 9.075061 3.451119 0.000000 7.155125 8.063135 8.236280 8.912787 6.402971 9.575920 9.285799 4.920824 4.147002 10.807871 7.236915 2.635257 2.187274 1.103923 3.514790 6.554211 7.597854 8.833781 8.822937 7.884119 8.434613 9.780926 10.005945 4.845042 4.790212 4.618157 4.707270 10.656226 11.580324 11.323091 7.027842 8.301177 2.315644 1.790548 0.000000 7.181261 8.154412 8.118386 8.733516 6.763153 9.231143 8.965684 5.331530 4.620881 10.309960 7.825848 3.246051 2.180406 1.108625 2.832181 6.370296 7.816758 9.053787 8.874644 7.665567 8.124103 9.665063 9.582852 4.928894 5.487514 5.377409 4.842144 10.039366 11.180605 10.740123 7.831641 8.845151 3.443710 1.776871 1.791244 0.000000 4.400872 4.916658 5.572819 5.193606 4.624475 5.919633 6.064326 3.833149 2.774346 6.901410 5.880429 2.735667 2.200740 3.524161 1.101971 3.444894 4.529631 5.963424 6.475378 5.551581 4.430705 6.027401 6.874191 3.668089 4.677632 3.540838 2.037187 6.543527 7.660251 7.536355 6.355766 6.628548 3.826319 3.852755 4.370268 3.839349 0.000000 5.716488 6.487772 6.648282 6.699717 5.846258 7.173405 7.146437 4.783741 3.957354 8.063968 7.127726 3.291991 2.171733 2.802162 1.108228 4.700311 6.226401 7.525284 7.590866 6.355027 5.925664 7.605752 7.782978 4.303496 5.447414 4.856528 3.552239 7.649117 8.942042 8.535229 7.495105 7.969553 4.174366 3.150843 3.820663 2.624627 1.787107 0.000000 6.132728 6.559138 7.346109 6.828270 6.181441 7.636407 7.842445 5.196260 3.917332 8.528633 7.351029 3.268007 2.172620 2.835335 1.108464 5.218096 6.016143 7.583679 8.222631 7.287463 5.986705 7.561713 8.639513 5.085360 5.828392 4.479324 3.466918 8.058424 9.257725 9.184994 7.669961 8.162993 4.159680 2.655261 3.841105 3.212247 1.786341 1.776282 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9005672 0.2457889 0.2120204</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= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 47358 LenC2= 8630 LenP2D= 27788.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 198 RedAO= T EigKep= 1.35D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-584.695720336688</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-584.838901246188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143180909500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.100083073436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.261181827248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.097434583131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002648490304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.103596074739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006161491608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.103988527811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000392453071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.103996894028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008366217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.104038430189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041536161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.104038203178</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000227011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.104038819000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000615821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.104038913127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.104038915494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.104038915538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.104038915584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.104038915607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-585.104038916</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.826526462558e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.302244066787e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.161688610718e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   402653184 MDV=   208440018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440018 LenY=   208400373</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.39128227e-01 -3.49348365e-01 -2.53241467e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008067165 0.000892496 0.001633970</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005308459 -0.004998987 -0.004454664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004795663 -0.004441934 0.004138746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002991052 0.001482338 0.000678729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014093133 -0.002976602 -0.002005309</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005564670 -0.004342555 -0.005696533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004801172 0.002477020 0.005991878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004379752 0.006970547 0.005248578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003723048 -0.004005778 -0.007260342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001119754 0.001167188 0.002652373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000011734 0.012796657 -0.000776452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006813228 0.012368097 -0.007960888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010764655 -0.010724853 0.007518042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000900060 0.009061945 -0.005585065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000539064 -0.002643207 0.004190634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002870982 -0.006418792 0.000471767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005349931 0.001027106 -0.003889260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000793507 0.006478147 0.001798972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002815167 0.009545108 -0.000551642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003623912 0.001635749 0.007024652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003248872 -0.008378275 -0.003502124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005310201 -0.002532799 -0.006298219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005485475 -0.001648217 0.006576867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003065579 -0.006386538 0.005851140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003065877 0.004746494 -0.000411379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002418916 0.004962915 -0.004205988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004888217 -0.006390192 0.002450690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319019 -0.008310346 -0.004277777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005822733 -0.000667928 -0.007047888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002571610 -0.000304447 0.005442362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004112629 0.006463788 -0.000250897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007800158 0.002814113 -0.000696826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005309508 0.006400590 -0.003304487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003663356 -0.007825324 -0.000962135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003746722 0.004558645 -0.003088197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003474194 -0.002236266 0.007365813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005960614 0.002483719 -0.002219477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003302985 -0.004054931 0.006872076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001033913 -0.009044693 -0.001461738</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014093133</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005237870</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113998904131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.114017640595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018736464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.114017611624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000028971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.114017674470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.114017682426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.114017683611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.114017683627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.114017683619</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">-585.114017684</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">5.817662062391e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.268956021263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.145578818707e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153367.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138616 IEndB=      138616 NGot=   402653184 MDV=   208440018</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208440018 LenY=   208400373</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                     <array dataType="xsd:string" dictRef="x:label" size="198">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="198">-9.903312 -9.900979 -9.897079 -9.897051 -9.891444 -9.890753 -9.890589 -9.888485 -9.886189 -9.885571 -9.885401 -9.883445 -9.882915 -9.882704 -9.875986 -0.759215 -0.734766 -0.719047 -0.683437 -0.661370 -0.655308 -0.618648 -0.603188 -0.599694 -0.549943 -0.545951 -0.526575 -0.466970 -0.454575 -0.446653 -0.420237 -0.409423 -0.397390 -0.388324 -0.383428 -0.377742 -0.375819 -0.370367 -0.356067 -0.351087 -0.343542 -0.334340 -0.332592 -0.330160 -0.318547 -0.317664 -0.314912 -0.312433 -0.303374 -0.286648 -0.281419 -0.272736 -0.268209 -0.253781 -0.207173 -0.194094 -0.192820 -0.017672 -0.002035 0.002619 0.080362 0.088762 0.091068 0.101245 0.108653 0.112958 0.116251 0.129562 0.129851 0.136414 0.139082 0.141848 0.146631 0.152344 0.155036 0.157782 0.163045 0.165768 0.169688 0.179166 0.180457 0.184350 0.187442 0.190968 0.196141 0.201928 0.208699 0.211190 0.215821 0.220716 0.228606 0.233935 0.238683 0.240358 0.244435 0.247527 0.256789 0.261128 0.268536 0.281053 0.290469 0.294276 0.303867 0.324682 0.326736 0.334639 0.340082 0.349495 0.356654 0.363415 0.369599 0.377587 0.378225 0.388967 0.393728 0.398379 0.407188 0.409835 0.423193 0.426200 0.436004 0.444157 0.451968 0.464302 0.482949 0.487030 0.496619 0.509234 0.520492 0.530813 0.535442 0.543137 0.555773 0.575193 0.584787 0.612301 0.620632 0.637717 0.647425 0.667978 0.694351 0.701980 0.756963 0.775777 0.816744 0.855369 0.871790 0.896014 0.909957 0.916100 0.932461 0.952502 0.961949 0.984524 0.993503 1.015469 1.026268 1.035131 1.038895 1.055651 1.073417 1.079664 1.083130 1.100031 1.110982 1.121046 1.126564 1.132960 1.155521 1.174589 1.200204 1.218418 1.230493 1.239999 1.262882 1.279603 1.291233 1.326721 1.367952 1.386036 1.404170 1.459393 1.543293 22.377447 22.429716 22.497807 22.599568 22.608712 22.615660 22.628325 22.655281 22.658199 22.672375 22.699396 22.708686 22.718875 22.752446 22.756108</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="198">15.958058 15.956227 15.957074 15.958064 15.957570 15.956875 15.957071 15.957048 15.957560 15.956065 15.956335 15.956528 15.956026 15.956292 15.955246 1.353543 1.418632 1.460512 1.410094 1.436249 1.471937 1.351186 1.464203 1.477853 1.379985 1.444330 1.380530 1.205774 1.281413 1.104289 0.980759 1.037939 1.149385 1.047000 1.019924 0.901889 1.102909 1.102848 0.996444 1.079053 1.200712 1.004891 1.134030 1.143303 1.145960 1.188428 1.118452 1.235106 1.293528 1.156574 1.331938 1.216294 1.334413 1.414835 1.207318 1.173692 1.172910 1.384705 1.402499 1.393859 1.092296 1.019176 1.001838 0.980140 1.049262 1.041527 1.056721 0.997155 1.112983 1.035430 1.058646 1.088102 1.062227 1.069316 0.996306 1.189336 1.110705 0.966870 1.085773 1.192551 1.166826 1.124175 1.114196 1.162787 1.245001 1.151650 1.212152 1.326561 1.110468 1.215177 1.082087 1.234249 1.351605 1.300532 1.213949 1.303260 1.359749 1.320776 1.337289 1.502081 1.499949 1.601197 1.651109 1.648939 1.489835 1.341637 1.325779 1.508127 1.757211 1.638118 1.921410 1.871584 1.869945 1.782495 1.671546 1.644853 1.891605 1.883818 1.824040 1.903255 1.555625 1.612640 2.047385 2.100088 1.969165 1.607048 2.114756 2.281323 2.585430 2.052624 2.053065 2.156736 2.104748 2.137772 2.481861 2.870120 2.489572 2.440377 2.053509 1.756426 1.946406 2.062341 2.142006 2.060427 2.195563 2.753519 3.007166 2.903158 2.963338 3.013520 3.053862 3.035593 3.117393 3.013623 3.038167 2.997347 2.951802 2.869430 2.771140 2.817887 2.580397 2.647712 2.655587 2.605620 2.735394 2.619697 2.691633 2.667009 2.626192 2.680289 2.763729 2.626254 2.707488 2.640742 2.734174 2.606148 2.675437 2.624227 2.777365 2.863734 2.750406 2.844522 3.022632 57.410921 57.408841 57.405290 57.403606 57.404994 57.403703 57.394376 57.399403 57.398265 57.377031 57.385729 57.394759 57.397404 57.392473 57.389430</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.817662062391D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4453.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 16:21:17 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.174647 -0.496942 -0.504753 -0.532072 0.644055 0.447069 -0.418841 -0.622178 -0.469323 -0.831910 -0.826491 -0.343040 0.392948 -0.794210 -0.810385 0.220235 0.219729 0.225706 0.237257 0.215485 0.215903 0.214015 0.216773 0.219674 0.226334 0.222090 0.214274 0.219871 0.219747 0.228261 0.226465 0.220953 0.225409 0.219720 0.231228 0.220580 0.238988 0.217595 0.224430</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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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="198">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="198">1   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="198">1.17431 0.81405 0.71930 0.64608 0.87429 0.88927 0.86084 0.03640 0.13943 0.03426 1.17430 0.81418 0.72291 0.64180 0.89321 0.88203 0.87808 0.17398 0.13741 0.14694 1.17429 0.81414 0.72521 0.65597 0.86686 0.90258 0.89531 0.11251 0.16815 0.16523 1.17427 0.81415 0.72242 0.65920 0.89587 0.88736 0.88706 0.15401 0.15633 0.16763 1.17450 0.81393 0.75799 0.38544 0.88073 0.90588 0.75250 -0.23294 -0.17986 0.12387 1.17446 0.81411 0.75427 0.36689 0.82770 0.84126 0.88200 -0.01516 0.01847 -0.09684 1.17442 0.81410 0.74464 0.55427 0.84474 0.84088 0.90478 0.19725 0.16056 0.15542 1.17431 0.81411 0.72457 0.70449 0.86656 0.90955 0.88448 0.10650 0.23964 0.18789 1.17429 0.81417 0.72571 0.64442 0.87040 0.90917 0.88437 0.09218 0.16987 0.16106 1.17422 0.81431 0.72361 0.73819 0.89595 0.90065 0.92742 0.18794 0.20200 0.26063 1.17438 0.81417 0.74269 0.65515 0.92030 0.91785 0.79275 0.31545 0.16049 0.30170 1.17444 0.81406 0.74893 0.50129 0.87952 0.91852 0.78621 0.12684 0.09584 0.25046 1.17449 0.81410 0.75617 0.38026 0.86947 0.90238 0.76739 -0.10295 -0.12102 0.19064 1.17423 0.81432 0.72574 0.72388 0.87738 0.92845 0.91263 0.15095 0.25944 0.21786 1.17421 0.81430 0.72365 0.72798 0.91820 0.88819 0.91730 0.21946 0.19065 0.21914 0.51720 0.27713 0.51448 0.27397 0.51412 0.27664 0.51057 0.26449 0.51276 0.27319 0.51082 0.27924 0.51164 0.27895 0.51615 0.27662 0.51158 0.27055 0.51395 0.27317 0.51083 0.27381 0.51650 0.28175 0.50814 0.27456 0.50814 0.27276 0.51108 0.26244 0.51381 0.26660 0.51388 0.27142 0.51643 0.26974 0.50772 0.27733 0.51166 0.26017 0.50791 0.27682 0.51322 0.26067 0.50783 0.27343 0.50741 0.27225</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.188221 -0.464847 -0.480261 -0.518319 0.617978 0.432848 -0.391065 -0.612107 -0.445633 -0.824913 -0.794937 -0.296108 0.369061 -0.784874 -0.793085 0.205663 0.211558 0.209243 0.224939 0.214053 0.209938 0.209414 0.207235 0.217869 0.212878 0.215365 0.201744 0.217308 0.219096 0.226487 0.219583 0.214698 0.213831 0.214954 0.228165 0.215271 0.226110 0.218739 0.220340</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">1.09127276e-01 -3.87725983e-01 -2.65030556e-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">0.2774 -0.9855 -0.0674</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.0260</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.8656 -92.6032 -95.1562</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.3176 1.9682 0.2841</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0094 0.2718 -2.2812 0.3176 1.9682 0.2841</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">3.2594 3.5913 3.2996 7.4561 -8.5781 2.7329 -11.2751 -2.4951 -4.9095 -1.2584</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5486.2490 -1391.6387 -456.1245 39.3821 27.9911 32.9635 -0.3438 -2.8111 9.0886 -1107.5861 -994.1555 -323.2363 1.2800 7.4508 5.8160</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-585.1140177</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.708E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.199E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.4939395,0.2020844,-1.6960239,0.2361171,1.4633236,0.211248</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H24)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1091273 -0.387726 -0.0265031</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="-1.11389461"
                        y3="0.61282598"
                        z3="0.09423763">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000026638 0.000021936 0.000029882</array>
                     </property>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000023387 0.000002451 0.000009354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003101 -0.000005725 -0.000007480</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002035 0.000000004 0.000005607</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001771 -0.000014101 0.000010006</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002051 0.000008408 -0.000001309</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002416 0.000004141 -0.000007627</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000001184 0.000003135 -0.000008912</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004682 -0.000006881 -0.000004587</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001762 -0.000006763 0.000021587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006828 -0.000011611 0.000006357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000818 0.000005465 0.000007031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002483 -0.000000051 -0.000013006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000000138 -0.000002610 -0.000007917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003705 -0.000011045 -0.000004476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004501 0.000009109 -0.000009965</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000133 -0.000005928 -0.000016719</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000001388 -0.000007891 0.000004455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002428 0.000007693 0.000000965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001615 -0.000011932 0.000005939</array>
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                  </atom>
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                        id="a2"
                        x3="-1.85832263"
                        y3="0.33811682"
                        z3="-1.24089801"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.16377096"
                        y3="0.83711355"
                        z3="1.22091717"/>
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                        x3="-2.7144888"
                        y3="-0.94487917"
                        z3="-1.14385362"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11327043"
                        y3="1.77337221"
                        z3="0.01425928"/>
                  <atom elementType="C"
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                        z3="0.1445373"/>
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                        y3="-0.20597035"
                        z3="1.19945592"/>
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                        id="a8"
                        x3="1.32087956"
                        y3="1.4611059"
                        z3="0.420855"/>
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                        id="a9"
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                        x3="3.48872437"
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                        z3="0.5600676"/>
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                        id="a28"
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                        id="a31"
                        x3="0.24233429"
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                        z3="-0.4239135"/>
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                        id="a32"
                        x3="-1.50605521"
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                        z3="-0.69378874"/>
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                        id="a34"
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                        y3="-1.69474618"
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                        id="a35"
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                        y3="-0.07639511"
                        z3="0.54460103"/>
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                        id="a36"
                        x3="5.59214932"
                        y3="-1.54701858"
                        z3="1.48511907"/>
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                        id="a37"
                        x3="2.26159936"
                        y3="-2.18090241"
                        z3="-0.31660939"/>
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                        id="a38"
                        x3="3.37309709"
                        y3="-2.83083049"
                        z3="0.92271276"/>
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                        id="a39"
                        x3="3.80776273"
                        y3="-2.93604634"
                        z3="-0.79634855"/>
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               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" 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/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,9,12,8,7,4,3,2,13,6,5,1/E:(1,2)/CRV:4.3,6.3,8.3,12.3,13.3,14.3/rA:39CCCCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s5;s8;s6;s5;s9;s12;s13;s13;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000068128</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
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                        z3="-1.2409"/>
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                        x3="-2.16377"
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                        z3="1.22092"/>
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                        x3="-2.71449"
                        y3="-0.94488"
                        z3="-1.14385"/>
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                        id="a5"
                        x3="-0.11327"
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                        z3="0.01426"/>
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                        x3="1.32088"
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                        x3="2.06777"
                        y3="0.56945"
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                        id="a10"
                        x3="-4.62113"
                        y3="-2.07699"
                        z3="0.18003"/>
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                        id="a11"
                        x3="-0.48033"
                        y3="3.02067"
                        z3="-0.38709"/>
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                        id="a12"
                        x3="3.48872"
                        y3="0.26136"
                        z3="-0.20077"/>
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                        id="a13"
                        x3="4.04958"
                        y3="-0.95504"
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                        id="a14"
                        x3="5.50553"
                        y3="-1.06503"
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                        id="a15"
                        x3="3.32335"
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                        z3="-0.04079"/>
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                        z3="-1.21852"/>
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                        id="a22"
                        x3="-3.40095"
                        y3="-1.00433"
                        z3="-2.01389"/>
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                        x3="-3.88755"
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                        x3="1.3305"
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                        x3="1.8927"
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                        x3="-1.50606"
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                        y3="-1.69475"
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                        id="a35"
                        x3="5.9937"
                        y3="-0.0764"
                        z3="0.5446"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.59215"
                        y3="-1.54702"
                        z3="1.48512"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.2616"
                        y3="-2.1809"
                        z3="-0.31661"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.3731"
                        y3="-2.83083"
                        z3="0.92271"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.80776"
                        y3="-2.93605"
                        z3="-0.79635"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.16049999999996</scalar>
               </property>
               <list cmlx:templateRef="charge">
                  <list>
                     <scalar dataType="xsd:integer" dictRef="g:charge">0</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:mult">1</scalar>
                  </list>
               </list>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,9,12,8,7,4,3,2,13,6,5,1/E:(1,2)/CRV:4.3,6.3,8.3,12.3,13.3,14.3/rA:39CCCCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s5;s8;s6;s5;s9;s12;s13;s13;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13963.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=000068128-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">000068128</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000100 0.000023 0.028063 0.009720</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.608314e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">956.4969789391</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">456</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">198</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.113895"
                                 y3="0.612826"
                                 z3="0.094238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.858323"
                                 y3="0.338117"
                                 z3="-1.240898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.163771"
                                 y3="0.837114"
                                 z3="1.220917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.714489"
                                 y3="-0.944879"
                                 z3="-1.143854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.11327"
                                 y3="1.773372"
                                 z3="0.014259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.526388"
                                 y3="-1.028252"
                                 z3="0.144537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.268069"
                                 y3="-0.20597"
                                 z3="1.199456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.32088"
                                 y3="1.461106"
                                 z3="0.420855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.06777"
                                 y3="0.569448"
                                 z3="-0.624825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.621134"
                                 y3="-2.076989"
                                 z3="0.180028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.480328"
                                 y3="3.020665"
                                 z3="-0.387093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.488724"
                                 y3="0.261355"
                                 z3="-0.200773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.049582"
                                 y3="-0.955036"
                                 z3="0.06237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.505532"
                                 y3="-1.065035"
                                 z3="0.490514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.323351"
                                 y3="-2.28553"
                                 z3="-0.040792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.553461"
                                 y3="-0.311111"
                                 z3="0.351681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.131966"
                                 y3="0.252532"
                                 z3="-2.071508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.510948"
                                 y3="1.202575"
                                 z3="-1.473024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.59658"
                                 y3="1.853973"
                                 z3="1.11461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.659263"
                                 y3="0.830975"
                                 z3="2.208363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.063162"
                                 y3="-1.84304"
                                 z3="-1.218515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.400953"
                                 y3="-1.004332"
                                 z3="-2.013887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.887548"
                                 y3="-0.289134"
                                 z3="2.1049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.330496"
                                 y3="0.927641"
                                 z3="1.393619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.892696"
                                 y3="2.399009"
                                 z3="0.560068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.076011"
                                 y3="1.118237"
                                 z3="-1.588919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.490317"
                                 y3="-0.357487"
                                 z3="-0.796623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.212473"
                                 y3="-3.086704"
                                 z3="-0.027369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.387715"
                                 y3="-1.882971"
                                 z3="-0.597103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.1283"
                                 y3="-2.109731"
                                 z3="1.160206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.242334"
                                 y3="3.844611"
                                 z3="-0.423913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.506055"
                                 y3="3.259701"
                                 z3="-0.693789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.131637"
                                 y3="1.149085"
                                 z3="-0.082384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.082246"
                                 y3="-1.694746"
                                 z3="-0.216425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.993704"
                                 y3="-0.076395"
                                 z3="0.544601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.592149"
                                 y3="-1.547019"
                                 z3="1.485119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.261599"
                                 y3="-2.180902"
                                 z3="-0.316609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.373097"
                                 y3="-2.83083"
                                 z3="0.922713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.807763"
                                 y3="-2.936046"
                                 z3="-0.796349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,9,12,8,7,4,3,2,13,6,5,1/E:(1,2)/CRV:4.3,6.3,8.3,12.3,13.3,14.3/rA:39CCCCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s5;s8;s6;s5;s9;s12;s13;s13;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.553134 0.000000 1.556262 2.530381 0.000000 2.553668 1.545483 3.011799 0.000000 1.534443 2.584683 2.556786 3.936554 0.000000 2.918183 2.562974 2.548511 1.525150 4.417629 0.000000 2.555856 2.870321 1.519197 2.518638 3.908356 1.362252 0.000000 2.598920 3.758970 3.629361 4.951897 1.523029 5.456122 4.944069 0.000000 3.262196 3.980862 4.624321 5.043072 2.571925 5.868489 5.692139 1.564080 0.000000 4.420768 3.935085 3.951465 2.582563 5.930733 1.516436 2.524031 6.919801 7.238291 0.000000 2.535897 3.134313 3.191798 4.614076 1.360718 5.094589 4.549704 2.515821 3.543696 6.591963 0.000000 4.625437 5.447813 5.856911 6.389386 3.912390 7.141017 6.916161 2.554481 1.514547 8.448826 4.837549 0.000000 5.396360 6.186606 6.569611 6.870789 4.977536 7.576769 7.443257 3.662249 2.593042 8.743794 6.043865 1.365069 0.000000 6.840253 7.693698 7.935356 8.381786 6.313027 9.038619 8.844019 4.888512 3.966576 10.181838 7.300251 2.510917 1.521577 0.000000 5.301684 5.930727 6.438270 6.282484 5.318654 6.966636 7.022080 4.273206 3.173086 7.950289 6.537859 2.557257 1.519299 2.556131 0.000000 1.110866 2.158812 2.160345 2.703392 2.157010 3.065207 2.845852 2.580444 2.932542 4.437764 3.413483 4.119731 4.656860 6.107297 4.368299 0.000000 2.195585 1.106721 3.499489 2.190597 2.775089 3.504928 3.933493 3.699862 3.525853 4.761342 3.305215 4.985028 5.732373 7.235767 5.515017 2.554253 0.000000 2.180796 1.107741 2.740695 2.182050 2.878659 2.936701 3.114383 4.282117 4.699463 4.235682 2.933959 6.204884 7.074834 8.559293 6.946741 3.074500 1.778301 0.000000 2.186312 2.896767 1.110237 3.598352 2.717370 3.180064 2.168285 3.997766 5.141187 4.519372 2.845137 6.426320 7.291722 8.634484 7.315465 3.073107 3.855004 2.669738 0.000000 2.194206 3.489976 1.108880 3.937578 2.844697 3.346978 2.163655 3.531785 4.688937 4.619857 3.594582 5.712283 6.355001 7.607900 6.292674 2.444264 4.350854 3.796849 1.766744 0.000000 2.942058 2.190869 3.625490 1.111978 4.289551 2.159357 3.158858 5.005662 4.820494 2.924701 5.181916 6.023929 6.308316 7.798154 5.531487 2.662991 2.446660 3.088860 4.404079 4.365430 0.000000 3.505713 2.186181 3.922435 1.109831 4.757928 2.162198 3.313701 5.856796 5.857748 2.729963 5.232314 7.235813 7.734581 9.252091 7.123962 3.766255 2.594481 2.440303 4.313284 4.922320 1.767974 0.000000 3.542520 3.963024 2.240819 3.515746 4.782247 2.125972 1.100227 5.746918 6.607146 2.727582 5.364135 7.747810 8.222736 9.562333 7.783743 3.767014 5.032794 4.113607 2.690758 2.496118 4.097328 4.208645 0.000000 2.786135 4.178132 3.499703 5.129035 2.168491 5.382847 4.740208 1.109481 2.178530 6.776615 3.291013 2.764773 3.565126 4.713521 4.043943 2.483835 4.304253 4.801034 4.044485 3.100292 5.100670 6.142494 5.405039 0.000000 3.528036 4.643371 4.396722 5.942314 2.170997 6.425360 5.816204 1.107256 2.186759 7.912583 2.629603 2.774121 4.018641 5.005699 4.934847 3.656755 4.547652 4.995698 4.556115 4.218059 6.066890 6.799316 6.559256 1.782077 0.000000 3.641972 4.026002 5.094110 5.234828 2.791475 6.244931 6.171527 2.174160 1.109376 7.628263 3.405655 2.157998 3.304572 4.566435 3.941850 3.566944 3.357596 4.589198 5.448255 5.334242 5.102853 5.889230 7.154651 3.080203 2.508411 0.000000 2.918400 3.448860 4.341647 4.259811 2.787397 5.148110 5.162318 2.195049 1.105520 6.423423 3.932311 2.175232 2.764918 4.275429 2.765618 2.344735 2.978896 4.347578 5.024549 4.512454 3.874542 5.081797 6.111051 2.544456 3.098514 1.774410 0.000000 4.827266 4.329443 4.599103 2.842166 6.358108 2.176577 3.270417 7.176453 7.291492 1.108847 7.166468 8.399286 8.533089 9.939566 7.578305 4.608250 4.981819 4.835599 5.322172 5.183202 2.754100 2.990166 3.532498 6.989898 8.228683 7.724312 6.368845 0.000000 4.997248 4.219516 4.593242 2.885323 6.446889 2.178328 3.245436 7.564677 7.848528 1.108703 6.940619 9.140371 9.505711 10.977921 8.738089 5.171165 4.984540 4.308552 4.968415 5.397916 3.382366 2.593551 3.477303 7.549627 8.525185 8.105440 7.047995 1.776165 0.000000 4.966292 4.738144 4.180432 3.534410 6.445325 2.183415 2.662012 7.408741 7.883385 1.104101 7.093570 9.040322 9.315153 10.705992 8.538367 4.981757 5.656408 4.975520 4.703470 4.666969 3.889024 3.778955 2.397183 7.141159 8.365601 8.359400 7.120789 1.789846 1.790768 0.000000 3.542919 4.168420 4.188060 5.674534 2.146737 6.186372 5.600488 2.749180 3.754900 7.686574 1.096578 4.840306 6.145585 7.255484 6.871541 4.301728 4.184053 3.957468 3.793300 4.430231 6.188383 6.270072 6.366998 3.605029 2.404512 3.486076 4.399318 8.248981 8.033221 8.173575 0.000000 2.789395 2.993171 3.157153 4.397882 2.156468 4.813634 4.324343 3.531138 4.473750 6.240796 1.096958 5.846449 7.014334 8.322756 7.382354 3.840721 3.328831 2.418426 2.536853 3.787436 5.159813 4.849255 5.108659 4.223955 3.723501 4.268293 4.698177 6.931498 6.443889 6.737118 1.863281 0.000000 5.275829 6.154628 6.436465 7.237461 4.291656 7.964775 7.631182 2.872449 2.211282 9.332064 4.986570 1.102460 2.110690 2.667982 3.528688 4.926533 5.697889 6.786802 6.870121 6.235643 6.972743 8.068942 8.435639 3.173959 2.643466 2.548764 3.123535 9.357837 10.003817 9.894966 4.744384 6.050792 0.000000 7.563455 8.260431 8.744888 8.877216 7.103906 9.638483 9.573378 5.747707 4.627027 10.717538 8.082797 3.248528 2.180968 1.108557 2.826902 6.802191 7.699226 9.155135 9.470326 8.496460 8.208157 9.676704 10.332526 5.661120 5.908815 5.083948 4.817749 10.390117 11.477820 11.302374 8.051838 9.075061 3.451118 0.000000 7.155125 8.063136 8.236280 8.912787 6.402971 9.575920 9.285799 4.920824 4.147002 10.807871 7.236914 2.635258 2.187274 1.103923 3.514790 6.554211 7.597854 8.833781 8.822937 7.884119 8.434613 9.780926 10.005945 4.845042 4.790212 4.618157 4.707270 10.656226 11.580324 11.323091 7.027842 8.301177 2.315644 1.790547 0.000000 7.181261 8.154412 8.118386 8.733516 6.763152 9.231143 8.965683 5.331530 4.620881 10.309960 7.825848 3.246051 2.180406 1.108625 2.832181 6.370296 7.816758 9.053787 8.874644 7.665567 8.124103 9.665063 9.582852 4.928894 5.487514 5.377409 4.842144 10.039366 11.180605 10.740123 7.831641 8.845151 3.443710 1.776871 1.791244 0.000000 4.400872 4.916658 5.572819 5.193606 4.624474 5.919633 6.064325 3.833149 2.774345 6.901410 5.880428 2.735667 2.200740 3.524161 1.101971 3.444894 4.529631 5.963423 6.475377 5.551580 4.430705 6.027401 6.874191 3.668088 4.677632 3.540838 2.037187 6.543527 7.660251 7.536356 6.355765 6.628548 3.826319 3.852756 4.370268 3.839348 0.000000 5.716488 6.487773 6.648281 6.699717 5.846257 7.173405 7.146437 4.783740 3.957353 8.063968 7.127725 3.291990 2.171733 2.802161 1.108228 4.700311 6.226401 7.525284 7.590866 6.355026 5.925664 7.605752 7.782978 4.303496 5.447414 4.856527 3.552239 7.649118 8.942041 8.535229 7.495104 7.969553 4.174365 3.150843 3.820662 2.624626 1.787108 0.000000 6.132728 6.559138 7.346109 6.828270 6.181440 7.636407 7.842445 5.196260 3.917331 8.528634 7.351029 3.268007 2.172619 2.835334 1.108464 5.218097 6.016144 7.583679 8.222631 7.287463 5.986706 7.561713 8.639514 5.085360 5.828393 4.479324 3.466918 8.058425 9.257726 9.184995 7.669961 8.162993 4.159680 2.655261 3.841105 3.212246 1.786342 1.776282 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="-1.155574"
                                 y3="0.623233"
                                 z3="0.099215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.896002"
                                 y3="0.359117"
                                 z3="-1.240276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.208496"
                                 y3="0.812061"
                                 z3="1.229546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.731756"
                                 y3="-0.938692"
                                 z3="-1.164612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.173439"
                                 y3="1.800623"
                                 z3="0.038561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.541816"
                                 y3="-1.056381"
                                 z3="0.122257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.29618"
                                 y3="-0.247843"
                                 z3="1.190742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.265599"
                                 y3="1.50432"
                                 z3="0.439798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.026145"
                                 y3="0.642158"
                                 z3="-0.620669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.619841"
                                 y3="-2.122737"
                                 z3="0.140302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.560292"
                                 y3="3.048485"
                                 z3="-0.341889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.451928"
                                 y3="0.349527"
                                 z3="-0.201907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.032024"
                                 y3="-0.86207"
                                 z3="0.040856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.48967"
                                 y3="-0.956175"
                                 z3="0.467014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.326875"
                                 y3="-2.201969"
                                 z3="-0.08446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.580526"
                                 y3="-0.295899"
                                 z3="0.341162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.168654"
                                 y3="0.2989"
                                 z3="-2.072244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.562282"
                                 y3="1.216907"
                                 z3="-1.457897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.657354"
                                 y3="1.823585"
                                 z3="1.140257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.703633"
                                 y3="0.797415"
                                 z3="2.216721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.066341"
                                 y3="-1.825074"
                                 z3="-1.254298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.417478"
                                 y3="-0.994456"
                                 z3="-2.035474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.913973"
                                 y3="-0.35589"
                                 z3="2.094709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.28396"
                                 y3="0.954911"
                                 z3="1.40352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.822567"
                                 y3="2.44869"
                                 z3="0.594615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.025399"
                                 y3="1.207025"
                                 z3="-1.575467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.463356"
                                 y3="-0.290791"
                                 z3="-0.807883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.195343"
                                 y3="-3.122264"
                                 z3="-0.083949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.389646"
                                 y3="-1.927914"
                                 z3="-0.633434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.126107"
                                 y3="-2.179848"
                                 z3="1.119828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.149247"
                                 y3="3.88425"
                                 z3="-0.364992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.589768"
                                 y3="3.276365"
                                 z3="-0.644488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.080771"
                                 y3="1.245208"
                                 z3="-0.068754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="6.076032"
                                 y3="-1.564804"
                                 z3="-0.250375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.962175"
                                 y3="0.039017"
                                 z3="0.537569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.584216"
                                 y3="-1.453265"
                                 z3="1.453428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.263512"
                                 y3="-2.109547"
                                 z3="-0.358426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.385545"
                                 y3="-2.762422"
                                 z3="0.869804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.82126"
                                 y3="-2.832045"
                                 z3="-0.850802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.16049999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,9,12,8,7,4,3,2,13,6,5,1/E:(1,2)/CRV:4.3,6.3,8.3,12.3,13.3,14.3/rA:39CCCCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s5;s8;s6;s5;s9;s12;s13;s13;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9005673 0.2457889 0.2120204</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 47358 LenC2= 8630 LenP2D= 27788.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 198 RedAO= T EigKep= 1.35D-03 NBF= 198</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 195 195 195 195 195 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-584.735113029872</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-584.866540280214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131427250342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.110380481903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.243840201689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.107625663306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002754818597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113608934399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005983271093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.114004929288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000395994889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.114013226388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008297100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113998195485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000015030903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113997839045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000356440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113998591063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000752018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113998670432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113998676293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113998676739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113998676873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-585.113998676869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-585.113998677</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.817663081852e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.268956132980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.145578847179e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=198153703.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      138952 IEndB=      138952 NGot=   402653184 MDV=   208439682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   208439682 LenY=   208400037</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19701 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652592 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=198026057.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 8.04D-15 1.00D-09 XBig12= 2.51D+02 6.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 8.04D-15 1.00D-09 XBig12= 5.10D+01 1.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 8.04D-15 1.00D-09 XBig12= 1.22D-01 2.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 8.04D-15 1.00D-09 XBig12= 2.31D-05 4.50D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">44 vectors produced by pass 4 Test12= 8.04D-15 1.00D-09 XBig12= 1.12D-09 2.93D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.04D-15 1.00D-09 XBig12= 4.41D-14 1.35D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 515 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 162.01 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">181.009 -2.521 175.836 6.451 1.675 129.183</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">244.581 -19.741 316.677 17.309 4.985 230.685</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">PT2243.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 16:30:44 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-9.90331 -9.90098 -9.89708 -9.89705 -9.89144 -9.89075 -9.89059 -9.88848 -9.88619 -9.88557 -9.88540 -9.88345 -9.88291 -9.88270 -9.87599 -0.75921 -0.73477 -0.71905 -0.68344 -0.66137 -0.65531 -0.61865 -0.60319 -0.59969 -0.54994 -0.54595 -0.52657 -0.46697 -0.45457 -0.44665 -0.42023 -0.40942 -0.39739 -0.38832 -0.38343 -0.37774 -0.37582 -0.37037 -0.35607 -0.35109 -0.34354 -0.33434 -0.33259 -0.33016 -0.31855 -0.31766 -0.31491 -0.31243 -0.30337 -0.28665 -0.28142 -0.27274 -0.26821 -0.25378 -0.20717 -0.19409 -0.19282</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.01767 -0.00203 0.00262 0.08036 0.08877 0.09107 0.10125 0.10865 0.11296 0.11625 0.12956 0.12985 0.13642 0.13908 0.14185 0.14663 0.15234 0.15504 0.15778 0.16305 0.16577 0.16969 0.17917 0.18046 0.18435 0.18744 0.19097 0.19614 0.20193 0.20870 0.21119 0.21582 0.22072 0.22861 0.23393 0.23868 0.24036 0.24443 0.24753 0.25679 0.26112 0.26854 0.28105 0.29047 0.29428 0.30387 0.32468 0.32673 0.33464 0.34008 0.34949 0.35665 0.36341 0.36960 0.37759 0.37823 0.38897 0.39373 0.39838 0.40719 0.40984 0.42321 0.42621 0.43600 0.44416 0.45197 0.46431 0.48295 0.48703 0.49662 0.50924 0.52050 0.53082 0.53544 0.54314 0.55577 0.57521 0.58479 0.61230 0.62063 0.63772 0.64742 0.66798 0.69436 0.70198 0.75697 0.77579 0.81675 0.85538 0.87179 0.89602 0.90996 0.91610 0.93246 0.95251 0.96195 0.98452 0.99350 1.01547 1.02627 1.03513 1.03890 1.05566 1.07342 1.07966 1.08313 1.10003 1.11098 1.12104 1.12656 1.13296 1.15552 1.17459 1.20021 1.21842 1.23049 1.24000 1.26289 1.27960 1.29123 1.32672 1.36795 1.38604 1.40417 1.45939 1.54330 22.37745 22.42972 22.49781 22.59957 22.60871 22.61566 22.62832 22.65528 22.65820 22.67237 22.69940 22.70869 22.71887 22.75245 22.75611</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.187969 -0.464961 -0.480327 -0.518343 0.617908 0.432854 -0.391033 -0.612045 -0.445671 -0.824920 -0.794936 -0.296095 0.369087 -0.784904 -0.793100 0.205623 0.211565 0.209256 0.224928 0.214046 0.209940 0.209416 0.207234 0.217858 0.212865 0.215368 0.201752 0.217309 0.219098 0.226488 0.219587 0.214700 0.213824 0.214959 0.228170 0.215274 0.226115 0.218740 0.220343</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">0.017654 -0.044140 -0.041354 -0.098987 0.617908 0.432854 -0.183799 -0.181322 -0.028552 -0.162025 -0.360649 -0.082272 0.369087 -0.126501 -0.127903</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">1.15216783e-01 -3.85471009e-01 -3.29481632e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.81009251e+02 -2.52139737e+00 1.75836083e+02 6.45052835e+00 1.67475908e+00 1.29183068e+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">-10.8593 -7.8727 0.0004 0.0005 0.0007 9.2617 13.2179 23.6827 27.2704</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">10.4591 23.1970 26.9861 60.0363 84.8552 93.7825 127.2024 149.6968 170.9046 176.2069 189.2978 192.1893 254.9503 279.2638 294.2505 311.4288 331.4629 338.9415 395.1310 421.2121 438.4906 451.7047 495.4753 514.9816 538.6799 618.8790 652.0933 704.8052 749.4932 753.8867 790.6627 802.5925 814.5179 837.4166 903.3059 914.8510 917.6712 925.3746 946.3629 954.3920 985.3437 990.2205 993.3550 1008.2391 1021.3833 1022.9991 1037.8089 1057.6626 1076.4999 1081.5514 1112.6711 1126.3390 1140.8975 1145.5866 1164.1990 1203.8081 1222.9459 1232.6351 1253.8180 1257.2150 1275.3944 1296.5609 1311.9148 1314.8434 1316.9715 1330.0206 1357.3220 1361.2815 1367.6427 1387.7717 1392.8001 1398.4138 1428.2378 1452.8677 1455.2554 1455.8982 1458.7374 1461.8740 1467.5688 1470.0235 1471.6471 1472.5437 1473.9577 1480.8043 1656.6905 1694.7366 1694.8641 2942.2906 2955.1483 2955.7014 2956.1795 2962.0159 2962.9685 2963.9876 2973.8359 2980.7845 2997.3144 3006.9050 3021.9245 3024.2562 3027.0349 3031.2966 3043.9306 3045.9574 3065.7652 3074.9643 3079.5099 3084.3420 3090.1496 3092.9315 3181.6834</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">2.8904 2.8678 3.4552 3.0377 2.7104 2.5408 1.0768 2.7696 1.3153 1.7729 1.4267 1.8788 2.2458 2.3371 2.8060 2.5797 2.4668 2.5110 2.3306 2.0557 2.4766 2.3547 3.0114 2.7869 2.9112 3.3332 3.7725 1.0830 2.1331 1.9456 1.7029 1.3066 1.7193 1.4423 2.2456 2.1304 1.6190 1.4272 1.3891 1.8929 2.0483 1.8014 1.4198 3.1954 1.6755 1.5549 1.6809 2.2105 1.9107 1.6656 1.5954 2.4454 1.5262 1.3909 1.9121 1.4443 1.8754 1.4359 1.4495 1.4429 1.1857 1.4043 1.3596 1.3790 1.4700 1.3583 1.5063 1.7218 1.7820 1.3116 1.2414 1.2331 1.1588 1.0902 1.0545 1.0764 1.0789 1.0492 1.0872 1.0864 1.0636 1.0523 1.0745 1.0897 4.8727 6.4727 6.5190 1.0618 1.0395 1.0659 1.0375 1.0636 1.0574 1.0533 1.0619 1.0728 1.0847 1.0983 1.0962 1.0965 1.0970 1.0964 1.1005 1.1011 1.0925 1.0980 1.0970 1.0621 1.0907 1.0956 1.1134</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0002 0.0009 0.0015 0.0065 0.0115 0.0132 0.0103 0.0366 0.0226 0.0324 0.0301 0.0409 0.0860 0.1074 0.1431 0.1474 0.1597 0.1700 0.2144 0.2149 0.2806 0.2831 0.4356 0.4355 0.4977 0.7522 0.9451 0.3170 0.7060 0.6515 0.6272 0.4959 0.6721 0.5959 1.0796 1.0505 0.8033 0.7201 0.7330 1.0159 1.1717 1.0407 0.8254 1.9138 1.0299 0.9588 1.0666 1.4569 1.3046 1.1479 1.1638 1.8278 1.1704 1.0755 1.5269 1.2332 1.6526 1.2855 1.3425 1.3437 1.1363 1.3909 1.3787 1.4046 1.5022 1.4157 1.6350 1.8799 1.9638 1.4883 1.4188 1.4208 1.3928 1.3558 1.3158 1.3443 1.3527 1.3211 1.3796 1.3832 1.3572 1.3444 1.3754 1.4078 7.8796 10.9532 11.0331 5.4160 5.3483 5.4861 5.3419 5.4981 5.4694 5.4519 5.5331 5.6159 5.7414 5.8505 5.8982 5.9089 5.9226 5.9359 6.0077 6.0192 6.0498 6.1170 6.1297 5.9533 6.1364 6.1753 6.6408</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.0268 0.0405 0.0273 0.1182 0.1369 0.3349 0.1126 0.1583 0.6387 0.4886 0.8329 0.1807 2.5629 0.4423 0.1320 1.4831 1.7592 0.9541 1.5990 6.4336 1.4156 3.6865 0.7792 3.0581 0.9765 5.4892 6.9286 0.7108 1.3353 5.1031 8.5539 7.3255 2.1778 20.6176 6.0896 7.1612 5.5635 53.2597 1.4361 1.2459 3.2510 0.9120 7.5699 0.5700 6.2699 4.1732 7.9071 3.2473 0.1610 3.1942 19.0854 2.8915 2.7832 0.8299 5.6360 2.8143 2.7269 4.5829 1.1438 6.5302 4.3327 1.3925 4.4507 3.0921 2.4513 3.1257 5.7012 7.8111 0.3397 24.9158 11.8133 9.3522 6.0429 2.6065 3.3970 7.3612 4.4220 10.3223 4.7084 9.7359 10.2987 25.0040 17.4451 12.0520 31.9254 2.8390 1.6217 29.7302 76.0603 8.4461 37.8638 52.5856 7.5005 33.1451 49.7253 15.7188 40.2215 43.6097 2.5553 30.7626 6.8044 49.6210 39.4123 49.0592 36.9802 23.9409 51.1527 9.4843 49.8993 41.1002 32.0356</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="12987">0.01 0.01 0.09 0.13 -0.07 0.03 -0.09 0.07 -0.02 0.13 -0.07 0.03 0.00 0.02 0.08 0.01 0.00 -0.04 -0.08 0.06 -0.06 0.03 0.01 -0.01 -0.05 -0.04 -0.02 0.02 0.00 -0.07 -0.02 0.03 0.13 -0.02 -0.02 -0.11 -0.02 -0.01 -0.04 0.01 0.02 -0.14 -0.04 -0.01 0.14 0.00 0.03 0.18 0.20 -0.11 0.10 0.14 -0.08 -0.07 -0.09 0.06 -0.11 -0.18 0.12 0.03 0.14 -0.07 0.14 0.21 -0.12 -0.03 -0.16 0.11 -0.11 0.08 0.05 0.01 0.05 0.01 -0.08 -0.12 -0.10 -0.05 -0.07 -0.06 0.07 0.04 -0.01 0.01 0.08 -0.04 -0.15 -0.07 0.05 -0.11 -0.02 0.03 0.10 -0.04 0.04 0.20 0.00 -0.02 -0.24 -0.05 -0.06 -0.13 0.03 0.02 -0.27 0.08 0.11 -0.10 -0.06 -0.02 0.21 0.02 0.08 0.19 -0.11 -0.09 0.16 0.00 -0.04 -0.03 -0.08 0.07 -0.01 0.06 -0.09 0.04 -0.11 0.08 -0.05 0.01 -0.05 0.00 -0.05 0.02 -0.02 0.03 -0.06 0.02 0.01 -0.08 -0.02 0.01 -0.04 -0.05 -0.08 0.05 -0.04 0.03 -0.03 0.04 0.03 0.01 -0.10 0.04 0.04 0.02 0.07 0.09 -0.05 0.03 0.02 0.23 -0.01 -0.06 -0.12 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                        id="a2"
                        x3="-1.858323"
                        y3="0.338117"
                        z3="-1.240898"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-2.163771"
                        y3="0.837114"
                        z3="1.220917"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.714489"
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                        z3="-1.143854"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.11327"
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                        z3="0.014259"/>
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                        id="a6"
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                        y3="-1.028252"
                        z3="0.144537"/>
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                        x3="-3.268069"
                        y3="-0.20597"
                        z3="1.199456"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.32088"
                        y3="1.461106"
                        z3="0.420855"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.06777"
                        y3="0.569448"
                        z3="-0.624825"/>
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                        id="a10"
                        x3="-4.621134"
                        y3="-2.076989"
                        z3="0.180028"/>
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                        id="a11"
                        x3="-0.480328"
                        y3="3.020665"
                        z3="-0.387093"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.488724"
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                        z3="-0.200773"/>
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                        id="a13"
                        x3="4.049582"
                        y3="-0.955036"
                        z3="0.06237"/>
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                        id="a14"
                        x3="5.505532"
                        y3="-1.065035"
                        z3="0.490514"/>
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                        id="a15"
                        x3="3.323351"
                        y3="-2.28553"
                        z3="-0.040792"/>
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                        id="a16"
                        x3="-0.553461"
                        y3="-0.311111"
                        z3="0.351681"/>
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                        x3="-1.131966"
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                        z3="-2.071508"/>
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                        x3="-2.510948"
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                        z3="-1.218515"/>
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                        id="a22"
                        x3="-3.400953"
                        y3="-1.004332"
                        z3="-2.013887"/>
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                        id="a23"
                        x3="-3.887548"
                        y3="-0.289134"
                        z3="2.1049"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.330496"
                        y3="0.927641"
                        z3="1.393619"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.892696"
                        y3="2.399009"
                        z3="0.560068"/>
                  <atom elementType="H"
                        id="a26"
                        x3="2.076011"
                        y3="1.118237"
                        z3="-1.588919"/>
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                        id="a27"
                        x3="1.490317"
                        y3="-0.357487"
                        z3="-0.796623"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.212473"
                        y3="-3.086704"
                        z3="-0.027369"/>
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                        id="a29"
                        x3="-5.387715"
                        y3="-1.882971"
                        z3="-0.597103"/>
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                        id="a30"
                        x3="-5.1283"
                        y3="-2.109731"
                        z3="1.160206"/>
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                        id="a31"
                        x3="0.242334"
                        y3="3.844611"
                        z3="-0.423913"/>
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                        id="a32"
                        x3="-1.506055"
                        y3="3.259701"
                        z3="-0.693789"/>
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                        id="a33"
                        x3="4.131637"
                        y3="1.149085"
                        z3="-0.082384"/>
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                        id="a34"
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                        y3="-1.694746"
                        z3="-0.216425"/>
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                        id="a35"
                        x3="5.993704"
                        y3="-0.076395"
                        z3="0.544601"/>
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                        id="a36"
                        x3="5.592149"
                        y3="-1.547019"
                        z3="1.485119"/>
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                        id="a37"
                        x3="2.261599"
                        y3="-2.180902"
                        z3="-0.316609"/>
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                        id="a38"
                        x3="3.373097"
                        y3="-2.83083"
                        z3="0.922713"/>
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                        id="a39"
                        x3="3.807763"
                        y3="-2.936046"
                        z3="-0.796349"/>
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               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" 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/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8,15H,4-5,7,9-11H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,10,11,9,12,8,7,4,3,2,13,6,5,1/E:(1,2)/CRV:4.3,6.3,8.3,12.3,13.3,14.3/rA:39CCCCC3C3C3CCCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s2;s1;s4;s3s6;s5;s8;s6;s5;s9;s12;s13;s13;s1;s2;s2;s3;s3;s4;s4;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
