<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.77549"
                        y3="2.06897"
                        z3="1.02714"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.89897"
                        y3="1.50011"
                        z3="-0.30001"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.51239"
                        y3="1.17968"
                        z3="-0.83917"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.26729"
                        y3="0.21121"
                        z3="0.07877"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.72236"
                        y3="0.02702"
                        z3="-0.36791"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.46731"
                        y3="-0.95284"
                        z3="0.54875"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.75632"
                        y3="0.25602"
                        z3="-0.11603"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.61251"
                        y3="2.53115"
                        z3="-1.18343"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.92409"
                        y3="-1.17145"
                        z3="0.11531"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.01959"
                        y3="-0.57841"
                        z3="-1.21277"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.29362"
                        y3="-0.05927"
                        z3="1.13917"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.82228"
                        y3="0.02488"
                        z3="0.42282"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.81346"
                        y3="-1.71693"
                        z3="-1.05141"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.08693"
                        y3="-1.19921"
                        z3="1.29651"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.34856"
                        y3="-2.02953"
                        z3="0.20257"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.43498"
                        y3="0.75463"
                        z3="-1.8577"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.08751"
                        y3="2.11772"
                        z3="-0.95337"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.22685"
                        y3="0.58462"
                        z3="1.12267"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.74609"
                        y3="-0.76704"
                        z3="0.09831"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.24521"
                        y3="1.0027"
                        z3="-0.37339"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.75494"
                        y3="-0.33807"
                        z3="-1.41222"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.93965"
                        y3="-1.92676"
                        z3="0.5580"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.43746"
                        y3="-0.58712"
                        z3="1.5934"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.56062"
                        y3="2.8351"
                        z3="-0.71799"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.8508"
                        y3="2.1291"
                        z3="-2.17322"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.01668"
                        y3="3.43704"
                        z3="-1.32522"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.96462"
                        y3="-1.40106"
                        z3="-0.96746"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.32222"
                        y3="-2.07053"
                        z3="0.62687"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.17293"
                        y3="2.83345"
                        z3="1.02087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.60616"
                        y3="-0.34491"
                        z3="-2.19161"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.08568"
                        y3="0.59274"
                        z3="1.9920"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.48202"
                        y3="0.92745"
                        z3="-0.09738"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.85573"
                        y3="-0.16474"
                        z3="0.11325"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.83507"
                        y3="0.2528"
                        z3="1.4947"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.01523"
                        y3="-2.36179"
                        z3="-1.90436"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.50124"
                        y3="-1.43899"
                        z3="2.27402"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-3.96648"
                        y3="-2.91626"
                        z3="0.32582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C14H22O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H22O/c1-3-4-5-9-12-14(2,15)13-10-7-6-8-11-13/h6-8,10-11,15H,3-5,9,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,6,5,15,13,14,4,10,11,3,7,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3/rA:37OCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s7;s7;s9;s10;s11;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1613.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=000242794.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000242794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 29 3 7 8 4 16 17 5 18 19 6 20 21 9 22 23 10 11 24 25 26 12 27 28 13 30 14 31 32 33 34 15 35 15 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4492 0.9734 1.5444 1.5221 1.5338 1.5331 1.1064 1.1062 1.5332 1.1094 1.1086 1.5347 1.107 1.1068 1.5355 1.1077 1.1072 1.403 1.4013 1.0991 1.0946 1.0935 1.5273 1.1076 1.1084 1.3973 1.0879 1.3977 1.0935 1.0959 1.0954 1.0959 1.3988 1.0882 1.3981 1.0884 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 1 1 1 3 3 7 2 2 2 4 4 16 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 9 9 22 2 2 10 2 2 2 24 24 25 6 6 6 12 12 27 7 7 13 7 7 14 9 9 9 32 32 33 10 10 15 11 11 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">29 3 7 8 7 8 8 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 28 27 28 28 13 30 30 14 31 31 32 33 34 33 34 34 15 35 35 15 36 36 14 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">110.8009 108.8607 104.9601 107.6518 112.7908 111.3159 110.9173 111.8396 109.7029 109.585 110.0578 109.9673 105.4927 111.6393 109.4398 109.6626 110.4366 110.2008 105.2649 111.3068 110.1096 110.0273 109.6596 109.7965 105.7933 112.5076 109.5791 109.8495 109.2145 109.8118 105.6459 119.8239 120.5415 119.6331 110.0778 112.0359 112.2146 107.261 107.2085 107.7979 112.9286 109.8877 109.0243 109.737 109.343 105.658 120.0618 120.2897 119.6484 120.1305 119.442 120.4275 111.5284 111.2448 111.5124 107.5389 107.2539 107.5423 120.1961 119.8472 119.9567 120.1663 119.7898 120.044 119.8123 120.0696 120.1181</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">29 29 29 1 1 1 7 7 7 8 8 8 1 1 3 3 8 8 1 1 1 3 3 3 7 7 7 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 11 11 2 2 10 10 6 6 6 27 27 27 28 28 28 7 7 30 30 7 7 31 31 10 10 35 35 11 11 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">3 7 8 4 16 17 4 16 17 4 16 17 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 12 27 28 12 27 28 12 27 28 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">54.0149 175.0114 -66.7703 58.2234 -179.3659 -63.9897 -57.8442 64.5665 179.9428 176.7303 -60.859 54.5172 -176.9111 3.5246 -58.5375 121.8981 67.1036 -112.4608 -53.9287 -173.188 65.3802 -173.1589 67.5818 -53.8501 60.3791 -58.8802 179.6879 -173.1858 -50.613 64.3856 64.6065 -172.8207 -57.8222 -51.1918 71.381 -173.6205 -179.5111 58.6616 -57.5669 58.4884 -63.3389 -179.5674 -57.3914 -179.2187 64.5528 179.2766 57.5759 -58.0644 -58.6352 179.6641 64.0238 57.1987 -64.502 179.8577 73.3682 -49.5166 -164.878 -164.7241 72.3912 -42.9703 -49.312 -172.1967 72.4418 -179.5701 0.5602 -0.0018 -179.8714 179.5849 -0.4916 0.0197 179.9432 -60.5845 179.3533 59.2976 62.3841 -57.678 -177.7338 177.8415 57.7793 -62.2764 -0.0027 -179.986 179.8678 -0.1155 -0.0331 179.9835 -179.9559 0.0607 -0.0106 179.9883 179.9726 -0.0284 0.0285 -179.9704 -179.9882 0.0129</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">210</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8203 LenP2D= 26681.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 194 RedAO= T EigKep= 9.01D-04 NBF= 194</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 8 out of a maximum of 210</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00177 0.00309 0.00316 0.00322 0.00333 0.00366 0.00437 0.00464 0.00673 0.01438 0.02045 0.02093 0.02094 0.02108 0.02111 0.02115 0.02116 0.02118 0.03346 0.03456 0.03479 0.03515 0.03680 0.04578 0.04747 0.04774 0.04795 0.04813 0.04895 0.05480 0.05498 0.05549 0.05615 0.07420 0.07958 0.08303 0.08332 0.08566 0.08613 0.08733 0.12204 0.12250 0.12370 0.12392 0.12450 0.14523 0.15984 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16012 0.16019 0.16075 0.16363 0.17322 0.18330 0.21549 0.21904 0.21928 0.22001 0.22034 0.22160 0.23644 0.23813 0.26364 0.28026 0.28846 0.29028 0.29123 0.29405 0.29489 0.30326 0.31671 0.32717 0.32785 0.32807 0.32860 0.32874 0.32937 0.32976 0.33037 0.33094 0.33304 0.33809 0.34155 0.34201 0.34214 0.34295 0.34418 0.34502 0.34999 0.35039 0.35057 0.35135 0.36051 0.41640 0.42046 0.45516 0.45773 0.45922 0.47970 0.53817</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.23110821D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00081299 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">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 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 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="200">2.80989 1.87192 2.94547 2.90167 2.92802 2.91595 2.09506 2.10161 2.92037 2.09386 2.09324 2.92241 2.09626 2.09973 2.92734 2.09687 2.09832 2.68158 2.67543 2.08516 2.08717 2.09363 2.92126 2.09674 2.09489 2.66829 2.07331 2.67225 2.06487 2.08846 2.08954 2.09152 2.67340 2.07136 2.67074 2.07163 2.07107 1.87977 1.90094 1.85314 1.89231 1.95205 1.93266 1.92992 1.99951 1.90177 1.88135 1.91301 1.91027 1.85202 1.96544 1.90282 1.91009 1.91536 1.91081 1.85610 1.96700 1.90455 1.91287 1.91625 1.90402 1.85585 1.99677 1.89533 1.90476 1.90248 1.90494 1.85425 2.09116 2.11861 2.07339 1.91703 1.94631 1.93038 1.88998 1.89796 1.88088 1.98879 1.90472 1.89966 1.90959 1.90088 1.85550 2.10820 2.09599 2.07899 2.10238 2.07015 2.11065 1.94813 1.94060 1.93353 1.87743 1.88000 1.88130 2.09662 2.09064 2.09592 2.10267 2.08733 2.09318 2.08311 2.09884 2.10124 1.06720 -3.11122 -1.03712 1.04751 -3.08588 -1.08331 -0.99528 1.15452 -3.12610 3.12682 -1.00656 0.99601 -3.12979 0.01891 -1.05841 2.09030 1.10421 -2.03027 -0.98002 -3.07533 1.11507 -3.06453 1.12334 -0.96944 1.04492 -1.05039 3.14001 -3.01872 -0.88855 1.13494 1.12072 -3.03229 -1.00880 -0.90373 1.22645 -3.03325 -3.13363 1.01598 -1.00975 1.02649 -1.10709 -3.13282 -1.00451 -3.13809 1.11937 3.09252 0.96319 -1.05105 -1.06369 3.09017 1.07593 0.96363 -1.16570 3.10324 1.13654 -1.00352 -3.02159 -3.02123 1.12190 -0.89617 -1.00297 3.14016 1.12208 -3.13473 0.00916 -0.00006 -3.13936 3.13414 -0.00653 -0.00041 -3.14108 -1.10570 3.08094 0.98929 1.03169 -1.06485 3.12668 3.05310 0.95656 -1.13508 0.00081 -3.14143 3.14013 -0.00211 0.00014 -3.14144 3.14079 -0.00079 -0.00107 3.14043 3.14117 -0.00052 0.00060 -3.14090 -3.14100 0.00068</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">-0.00006 0.00006 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 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 -0.00001 -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 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">-0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 -0.00003 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 0.00016 0.00017 -0.00047 -0.00043 -0.00043 -0.00046 -0.00041 -0.00041 -0.00046 -0.00041 -0.00041 0.00002 0.00007 0.00000 0.00004 0.00000 0.00004 0.00006 0.00007 0.00005 0.00007 0.00008 0.00006 0.00006 0.00008 0.00006 0.00010 0.00011 0.00009 0.00005 0.00006 0.00004 0.00006 0.00007 0.00005 -0.00015 -0.00013 -0.00012 -0.00016 -0.00014 -0.00013 -0.00014 -0.00013 -0.00012 -0.00010 -0.00014 -0.00012 -0.00010 -0.00014 -0.00013 -0.00012 -0.00015 -0.00014 -0.00011 -0.00009 -0.00007 -0.00007 -0.00005 -0.00003 -0.00008 -0.00006 -0.00004 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00001 -0.00011 -0.00011 -0.00012 -0.00012 -0.00013 -0.00014 -0.00013 -0.00014 -0.00014 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">-0.00028 0.00008 0.00003 0.00003 0.00006 -0.00004 -0.00004 0.00004 -0.00002 -0.00003 0.00000 0.00003 0.00000 0.00001 -0.00008 -0.00001 -0.00001 -0.00006 -0.00005 -0.00001 -0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00007 0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00006 -0.00001 -0.00002 0.00005 0.00004 0.00001 0.00015 0.00004 -0.00005 -0.00018 -0.00011 0.00002 -0.00005 0.00009 0.00002 0.00004 0.00001 -0.00013 0.00002 0.00003 -0.00001 0.00009 -0.00002 0.00002 0.00004 0.00005 -0.00011 0.00002 -0.00009 0.00002 0.00001 0.00006 -0.00009 0.00010 0.00005 -0.00008 0.00002 0.00009 -0.00021 -0.00002 0.00005 0.00008 0.00002 -0.00010 -0.00010 0.00008 -0.00002 0.00004 0.00012 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00003 0.00004 -0.00010 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00185 0.00192 0.00179 -0.00032 -0.00026 -0.00023 -0.00038 -0.00033 -0.00029 -0.00014 -0.00008 -0.00005 0.00037 0.00056 0.00045 0.00063 0.00028 0.00047 -0.00006 -0.00005 0.00008 -0.00018 -0.00016 -0.00003 -0.00006 -0.00005 0.00008 -0.00024 -0.00029 -0.00025 -0.00026 -0.00031 -0.00027 -0.00037 -0.00042 -0.00037 0.00013 0.00006 0.00001 0.00027 0.00020 0.00014 0.00015 0.00008 0.00003 0.00054 0.00050 0.00036 0.00059 0.00056 0.00042 0.00058 0.00054 0.00040 -0.00054 -0.00037 -0.00050 -0.00053 -0.00036 -0.00048 -0.00042 -0.00025 -0.00038 0.00025 0.00026 0.00006 0.00008 -0.00022 -0.00026 -0.00003 -0.00007 0.00027 0.00024 0.00025 0.00006 0.00002 0.00004 0.00021 0.00017 0.00019 -0.00006 0.00000 -0.00008 -0.00002 0.00000 0.00003 0.00004 0.00007 0.00002 -0.00005 -0.00004 -0.00011 0.00001 0.00008 -0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">-0.00030 0.00006 0.00004 0.00005 0.00005 -0.00003 -0.00003 0.00003 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00001 -0.00008 0.00000 -0.00001 -0.00004 -0.00004 0.00000 -0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00007 0.00002 0.00001 0.00018 0.00004 -0.00005 -0.00018 -0.00010 0.00004 -0.00007 0.00010 -0.00001 0.00004 0.00003 -0.00012 0.00001 0.00002 -0.00001 0.00008 0.00000 0.00003 0.00004 0.00003 -0.00009 0.00001 -0.00010 0.00005 -0.00001 0.00008 -0.00009 0.00009 0.00005 -0.00007 0.00002 0.00009 -0.00017 0.00000 0.00001 0.00007 0.00001 -0.00011 -0.00011 0.00009 -0.00002 0.00007 0.00010 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00005 -0.00009 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00202 0.00208 0.00196 -0.00079 -0.00069 -0.00066 -0.00084 -0.00074 -0.00071 -0.00059 -0.00050 -0.00046 0.00039 0.00062 0.00044 0.00067 0.00028 0.00051 -0.00001 0.00003 0.00013 -0.00011 -0.00008 0.00003 0.00000 0.00004 0.00014 -0.00015 -0.00018 -0.00015 -0.00021 -0.00025 -0.00022 -0.00031 -0.00035 -0.00032 -0.00002 -0.00007 -0.00011 0.00011 0.00006 0.00001 0.00001 -0.00004 -0.00009 0.00044 0.00037 0.00024 0.00049 0.00042 0.00029 0.00046 0.00039 0.00026 -0.00065 -0.00046 -0.00057 -0.00060 -0.00041 -0.00051 -0.00050 -0.00031 -0.00041 0.00027 0.00028 0.00005 0.00006 -0.00024 -0.00029 -0.00001 -0.00007 0.00017 0.00012 0.00014 -0.00007 -0.00011 -0.00010 0.00007 0.00003 0.00004 -0.00006 0.00000 -0.00006 -0.00001 -0.00002 0.00001 0.00004 0.00007 0.00003 -0.00004 -0.00003 -0.00010 0.00001 0.00008 -0.00002 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">2.80959 1.87198 2.94551 2.90173 2.92807 2.91592 2.09503 2.10164 2.92035 2.09384 2.09325 2.92243 2.09627 2.09974 2.92726 2.09686 2.09831 2.68154 2.67539 2.08515 2.08713 2.09366 2.92126 2.09673 2.09488 2.66824 2.07332 2.67222 2.06488 2.08847 2.08954 2.09153 2.67339 2.07136 2.67069 2.07162 2.07106 1.87985 1.90096 1.85314 1.89248 1.95209 1.93261 1.92973 1.99941 1.90181 1.88128 1.91311 1.91026 1.85206 1.96547 1.90270 1.91010 1.91539 1.91079 1.85617 1.96699 1.90458 1.91291 1.91628 1.90392 1.85586 1.99667 1.89538 1.90474 1.90256 1.90484 1.85434 2.09121 2.11854 2.07341 1.91712 1.94614 1.93038 1.88999 1.89803 1.88089 1.98868 1.90462 1.89975 1.90956 1.90095 1.85559 2.10819 2.09599 2.07900 2.10237 2.07014 2.11068 1.94815 1.94065 1.93344 1.87742 1.88001 1.88131 2.09663 2.09063 2.09593 2.10267 2.08733 2.09319 2.08311 2.09884 2.10124 1.06922 -3.10914 -1.03516 1.04671 -3.08657 -1.08397 -0.99612 1.15378 -3.12680 3.12623 -1.00706 0.99555 -3.12940 0.01954 -1.05796 2.09097 1.10449 -2.02976 -0.98002 -3.07530 1.11520 -3.06465 1.12326 -0.96942 1.04492 -1.05035 3.14015 -3.01887 -0.88873 1.13479 1.12051 -3.03254 -1.00902 -0.90404 1.22610 -3.03357 -3.13364 1.01591 -1.00986 1.02660 -1.10703 -3.13280 -1.00451 -3.13813 1.11928 3.09296 0.96355 -1.05081 -1.06320 3.09058 1.07622 0.96409 -1.16531 3.10350 1.13589 -1.00398 -3.02216 -3.02182 1.12150 -0.89668 -1.00347 3.13985 1.12167 -3.13446 0.00944 -0.00001 -3.13930 3.13390 -0.00682 -0.00042 -3.14115 -1.10553 3.08107 0.98943 1.03162 -1.06496 3.12659 3.05318 0.95659 -1.13504 0.00075 -3.14143 3.14006 -0.00212 0.00013 -3.14143 3.14083 -0.00073 -0.00104 3.14039 3.14114 -0.00061 0.00061 -3.14082 -3.14102 0.00073</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">0.000062 0.000011 0.002843 0.000813</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.092739e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">2 29 3 7 8 4 16 17 5 18 19 6 20 21 9 22 23 10 11 24 25 26 12 27 28 13 30 14 31 32 33 34 15 35 15 36 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4869 0.9906 1.5587 1.5355 1.5494 1.5431 1.1087 1.1121 1.5454 1.108 1.1077 1.5465 1.1093 1.1111 1.5491 1.1096 1.1104 1.419 1.4158 1.1034 1.1045 1.1079 1.5459 1.1095 1.1086 1.412 1.0972 1.4141 1.0927 1.1052 1.1057 1.1068 1.4147 1.0961 1.4133 1.0963 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">2 1 1 1 3 3 7 2 2 2 4 4 16 3 3 3 5 5 18 4 4 4 6 6 20 5 5 5 9 9 22 2 2 10 2 2 2 24 24 25 6 6 6 12 12 27 7 7 13 7 7 14 9 9 9 32 32 33 10 10 15 11 11 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">29 3 7 8 7 8 8 4 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 9 22 23 22 23 23 10 11 11 24 25 26 25 26 26 12 27 28 27 28 28 13 30 30 14 31 31 32 33 34 33 34 34 15 35 35 15 36 36 14 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">107.7031 108.9157 106.177 108.4212 111.8443 110.7331 110.5761 114.5632 108.9633 107.7934 109.6076 109.4502 106.113 112.6115 109.0236 109.4399 109.7423 109.4811 106.3465 112.7006 109.1229 109.5996 109.7931 109.092 106.3324 114.4063 108.5945 109.1344 109.0043 109.1449 106.2404 119.8148 121.3873 118.7967 109.8379 111.5152 110.6028 108.2878 108.7452 107.7665 113.949 109.1327 108.8424 109.4113 108.9126 106.3121 120.7909 120.0917 119.1173 120.4573 118.6111 120.9315 111.6194 111.1883 110.783 107.5685 107.716 107.7907 120.1277 119.7849 120.0874 120.4741 119.5954 119.9305 119.3532 120.2548 120.392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">29 29 29 1 1 1 7 7 7 8 8 8 1 1 3 3 8 8 1 1 1 3 3 3 7 7 7 2 2 2 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 2 2 11 11 2 2 10 10 6 6 6 27 27 27 28 28 28 7 7 30 30 7 7 31 31 10 10 35 35 11 11 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">2 2 2 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">3 7 8 4 16 17 4 16 17 4 16 17 10 11 10 11 10 11 24 25 26 24 25 26 24 25 26 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 9 22 23 9 22 23 9 22 23 12 27 28 12 27 28 12 27 28 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 15 35 15 35 15 36 15 36 14 37 14 37 13 37 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">61.1462 -178.2598 -59.4225 60.0177 -176.8077 -62.0689 -57.0255 66.1491 -179.1121 179.1537 -57.6717 57.0671 -179.3237 1.0837 -60.6422 119.7652 63.2668 -116.3258 -56.1508 -176.2034 63.889 -175.5848 64.3626 -55.545 59.8697 -60.1828 179.9096 -172.9601 -50.9101 65.0274 64.2124 -173.7376 -57.8001 -51.7797 70.2702 -173.7922 -179.5436 58.2114 -57.8543 58.8135 -63.4315 -179.4972 -57.5544 -179.7994 64.1349 177.1884 55.1866 -60.2209 -60.9447 177.0535 61.646 55.212 -66.7898 177.8027 65.1188 -57.4973 -173.1244 -173.1036 64.2803 -51.3468 -57.4662 179.9177 64.2906 -179.6067 0.5246 -0.0035 -179.8722 179.5731 -0.374 -0.0235 -179.9707 -63.3521 176.5249 56.6824 59.1113 -61.0117 179.1458 174.93 54.807 -65.0356 0.0461 -179.9905 179.916 -0.1206 0.0082 -179.9913 179.9541 -0.0454 -0.0611 179.9335 179.9757 -0.0297 0.0342 -179.9604 -179.9663</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>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.775489"
                                 y3="2.068967"
                                 z3="1.027139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.89897"
                                 y3="1.500108"
                                 z3="-0.300009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.512394"
                                 y3="1.179684"
                                 z3="-0.839167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.267293"
                                 y3="0.211212"
                                 z3="0.078773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.722358"
                                 y3="0.027016"
                                 z3="-0.367907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.467314"
                                 y3="-0.952841"
                                 z3="0.548751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.756323"
                                 y3="0.256021"
                                 z3="-0.116029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.612505"
                                 y3="2.531151"
                                 z3="-1.183434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.924091"
                                 y3="-1.171451"
                                 z3="0.115306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.019585"
                                 y3="-0.578412"
                                 z3="-1.212767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.293624"
                                 y3="-0.059265"
                                 z3="1.139166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.822276"
                                 y3="0.024883"
                                 z3="0.422817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.813464"
                                 y3="-1.716925"
                                 z3="-1.051414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.086935"
                                 y3="-1.199211"
                                 z3="1.296511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.348562"
                                 y3="-2.02953"
                                 z3="0.202574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.434981"
                                 y3="0.754634"
                                 z3="-1.857699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.087507"
                                 y3="2.117723"
                                 z3="-0.953365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.22685"
                                 y3="0.584622"
                                 z3="1.122673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.746085"
                                 y3="-0.767044"
                                 z3="0.098314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.245214"
                                 y3="1.002702"
                                 z3="-0.373391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.754939"
                                 y3="-0.33807"
                                 z3="-1.412218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.93965"
                                 y3="-1.926763"
                                 z3="0.557997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.437457"
                                 y3="-0.587116"
                                 z3="1.593402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.560624"
                                 y3="2.835103"
                                 z3="-0.717993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.850795"
                                 y3="2.129099"
                                 z3="-2.173225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.016678"
                                 y3="3.43704"
                                 z3="-1.325221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.964618"
                                 y3="-1.401056"
                                 z3="-0.96746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.322216"
                                 y3="-2.070528"
                                 z3="0.626867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.172933"
                                 y3="2.833446"
                                 z3="1.020867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.606162"
                                 y3="-0.344912"
                                 z3="-2.191605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.085676"
                                 y3="0.592743"
                                 z3="1.992004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.482023"
                                 y3="0.92745"
                                 z3="-0.09738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.855728"
                                 y3="-0.164742"
                                 z3="0.113247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.835068"
                                 y3="0.2528"
                                 z3="1.494699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.015225"
                                 y3="-2.361787"
                                 z3="-1.904361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.501238"
                                 y3="-1.438987"
                                 z3="2.274024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.966475"
                                 y3="-2.916264"
                                 z3="0.325815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-3-4-5-9-12-14(2,15)13-10-7-6-8-11-13/h6-8,10-11,15H,3-5,9,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,6,5,15,13,14,4,10,11,3,7,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3/rA:37OCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s7;s7;s9;s10;s11;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="194">1.13227 0.85950 0.93777 0.92107 1.24279 1.13446 1.08951 0.44543 0.34665 0.37143 1.17444 0.81384 0.74256 0.51370 0.90515 0.87550 0.74115 0.03307 0.05012 -0.02984 1.17430 0.81411 0.72364 0.64452 0.86384 0.90181 0.90017 0.08597 0.19397 0.20501 1.17426 0.81418 0.72068 0.62556 0.87086 0.90132 0.89804 0.05963 0.14052 0.14522 1.17428 0.81420 0.72382 0.61254 0.87374 0.89924 0.89028 0.08109 0.16455 0.15642 1.17430 0.81422 0.72476 0.61166 0.87198 0.89701 0.89087 0.06345 0.16228 0.15968 1.17436 0.81386 0.75495 0.41340 0.81507 0.86318 0.92536 0.09607 -0.06355 -0.19554 1.17423 0.81419 0.72731 0.69051 0.91972 0.89367 0.91404 0.21331 0.19124 0.22099 1.17429 0.81427 0.72464 0.61178 0.86570 0.88351 0.90998 0.07592 0.13366 0.18101 1.17433 0.81401 0.74991 0.52907 0.82809 0.88242 0.92817 0.19359 0.11663 0.20527 1.17436 0.81401 0.75209 0.54880 0.80749 0.88720 0.93379 0.14953 0.12660 0.19810 1.17423 0.81438 0.72767 0.66584 0.90711 0.89299 0.91879 0.20023 0.17167 0.23053 1.17438 0.81410 0.75415 0.51802 0.81439 0.88235 0.92692 0.16052 0.13294 0.07871 1.17438 0.81410 0.75441 0.51575 0.81463 0.87639 0.93056 0.18428 0.05137 0.11286 1.17438 0.81414 0.75478 0.52336 0.82162 0.88964 0.91130 0.21098 0.16389 -0.01687 0.51493 0.27586 0.51529 0.28118 0.51067 0.27908 0.51266 0.26674 0.51651 0.28549 0.51561 0.29221 0.51562 0.27902 0.51444 0.29525 0.50999 0.24104 0.51496 0.26325 0.51621 0.27709 0.51479 0.29198 0.51563 0.28223 0.49571 0.16594 0.52174 0.24554 0.51084 0.19421 0.51642 0.26624 0.51556 0.26664 0.51497 0.27209 0.52042 0.25314 0.52013 0.25243 0.52015 0.25111</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0492 0.8166 -1.1409</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7519</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-96.4433 -86.7248 -90.1272</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.8768 0.6473 -0.2846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.3448 4.3736 0.9712 4.8768 0.6473 -0.2846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.5052 6.9294 8.1124 -22.9669 -22.1313 9.3553 -24.6508 -8.2400 2.7905 3.7484</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5204.2282 -1090.3476 -528.1314 35.4147 -114.1372 45.7938 79.6624 -80.5504 69.3838 -1000.0970 -913.6398 -284.2588 9.3367 -14.0226 19.4545</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.844016"
                                 y3="2.148008"
                                 z3="1.091022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.93405"
                                 y3="1.532909"
                                 z3="-0.259723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.503505"
                                 y3="1.192568"
                                 z3="-0.756791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.276284"
                                 y3="0.205298"
                                 z3="0.142723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.749219"
                                 y3="0.033324"
                                 z3="-0.292172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.522668"
                                 y3="-0.964327"
                                 z3="0.601162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.796416"
                                 y3="0.272617"
                                 z3="-0.099263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.619213"
                                 y3="2.543785"
                                 z3="-1.213372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.985237"
                                 y3="-1.218838"
                                 z3="0.158708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.057767"
                                 y3="-0.55143"
                                 z3="-1.22456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.349994"
                                 y3="-0.08753"
                                 z3="1.15304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.898795"
                                 y3="0.023494"
                                 z3="0.266969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.854834"
                                 y3="-1.710498"
                                 z3="-1.102149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.148849"
                                 y3="-1.247798"
                                 z3="1.276596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.405741"
                                 y3="-2.064237"
                                 z3="0.151947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.442012"
                                 y3="0.787359"
                                 z3="-1.786912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.07116"
                                 y3="2.14583"
                                 z3="-0.833469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.23475"
                                 y3="0.563023"
                                 z3="1.190589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.769718"
                                 y3="-0.779688"
                                 z3="0.129249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.251584"
                                 y3="1.02216"
                                 z3="-0.273083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.788258"
                                 y3="-0.31669"
                                 z3="-1.346011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.974844"
                                 y3="-1.929235"
                                 z3="0.610394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.518048"
                                 y3="-0.594576"
                                 z3="1.648164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.602849"
                                 y3="2.834676"
                                 z3="-0.806714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.773521"
                                 y3="2.112107"
                                 z3="-2.218222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.99811"
                                 y3="3.454003"
                                 z3="-1.328193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.989522"
                                 y3="-1.589713"
                                 z3="-0.887008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.4106"
                                 y3="-2.032836"
                                 z3="0.779513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.314306"
                                 y3="2.98093"
                                 z3="1.00801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.637694"
                                 y3="-0.293448"
                                 z3="-2.204726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.147214"
                                 y3="0.549422"
                                 z3="2.017406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.56525"
                                 y3="0.834096"
                                 z3="-0.406129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.94291"
                                 y3="-0.223731"
                                 z3="-0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.899177"
                                 y3="0.421901"
                                 z3="1.299558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.046019"
                                 y3="-2.335283"
                                 z3="-1.982244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.570548"
                                 y3="-1.513325"
                                 z3="2.253041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.0256"
                                 y3="-2.962828"
                                 z3="0.249103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-3-4-5-9-12-14(2,15)13-10-7-6-8-11-13/h6-8,10-11,15H,3-5,9,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,6,5,15,13,14,4,10,11,3,7,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3/rA:37OCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s7;s7;s9;s10;s11;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.486932 0.000000 2.478526 1.558676 0.000000 3.028047 2.609615 1.543054 0.000000 4.392773 3.976968 2.569620 1.545395 0.000000 5.384657 5.180699 3.951149 2.573797 1.546473 0.000000 2.416803 1.535500 2.562867 3.082949 4.556015 5.505750 0.000000 2.463290 1.549440 2.557378 3.961239 5.121935 6.483697 2.535911 0.000000 6.795959 6.541036 5.170971 3.973002 2.602111 1.549080 6.948511 7.723904 0.000000 3.757935 2.556975 3.133760 3.682118 4.931368 5.886000 1.419032 3.126149 7.208520 0.000000 2.696191 2.574222 3.664500 3.775763 5.301436 5.963347 1.415775 3.613553 7.488269 2.439996 0.000000 7.117452 7.017371 5.614621 4.627752 3.198838 2.594890 7.707947 8.066208 1.545865 8.115544 8.296985 0.000000 4.872520 3.862484 4.452584 4.720818 5.924727 6.643085 2.461458 4.431484 7.956017 1.411999 2.823962 9.028135 0.000000 4.108307 3.872718 4.840427 4.793638 6.236146 6.711610 2.456364 4.787048 8.210595 2.816233 1.414092 9.192137 2.441098 0.000000 5.018695 4.383855 5.168635 5.203099 6.517709 7.029542 2.848494 5.127343 8.433461 2.449570 2.454416 9.536574 1.414704 1.413294 0.000000 3.433328 2.186709 1.108660 2.181352 2.850618 4.273377 2.850207 2.768145 5.333963 2.890932 4.147776 5.880340 4.192540 5.140159 5.166815 0.000000 2.715063 2.173872 1.112123 2.181900 2.751647 4.212022 3.502995 2.746051 5.255988 4.149499 4.542951 5.387145 5.509708 5.811846 6.224014 1.774915 0.000000 2.615982 2.783482 2.173323 1.108023 2.184669 2.813324 3.306965 4.224636 4.278547 4.232684 3.643490 4.785131 5.210589 4.743670 5.432810 3.089381 2.574655 0.000000 3.478584 2.898660 2.178470 1.107695 2.181057 2.799201 2.782914 4.307562 4.238434 3.143179 3.355568 5.193409 3.939560 4.109830 4.368643 2.496939 3.094567 1.773575 0.000000 4.461195 4.216701 2.795523 2.177606 1.109293 2.187218 5.106303 5.188848 2.866020 5.618781 5.885823 2.880402 6.741151 6.965612 7.350270 3.200079 2.516131 2.533922 3.093248 0.000000 5.020686 4.296116 2.800917 2.185146 1.111130 2.179513 4.787578 5.256016 2.811542 4.853227 5.718340 3.520350 5.817789 6.557002 6.607831 2.630245 3.045509 3.101874 2.542689 1.777178 0.000000 5.607015 5.293675 4.209794 2.767680 2.171905 1.109614 5.302517 6.666287 2.179532 5.531056 5.660411 3.532786 6.079951 6.197403 6.398459 4.420656 4.723865 3.094496 2.532892 3.093194 2.542172 0.000000 5.182642 5.290312 4.250313 2.816320 2.179509 1.110383 5.661189 6.665519 2.181931 6.272489 5.910683 2.820933 7.030159 6.709120 7.234461 4.813678 4.433462 2.600550 3.145582 2.525080 3.094334 1.775768 0.000000 2.677014 2.186021 3.514035 4.781499 6.062751 7.344147 2.777583 1.103417 8.656908 3.455058 3.527585 9.018507 4.561730 4.615722 5.055988 3.797825 3.738123 4.886388 5.031288 6.151777 6.267853 7.470857 7.433140 0.000000 3.437494 2.208144 2.857653 4.302476 5.337245 6.742625 2.806106 1.104482 7.901001 2.857024 4.066464 8.330841 4.126398 5.039269 5.071853 2.617169 3.163999 4.803056 4.510118 5.497566 5.241149 6.846933 7.090542 1.789482 0.000000 2.753538 2.199167 2.774065 4.229722 5.178500 6.609198 3.502682 1.107903 7.736069 4.144527 4.530625 7.866399 5.492776 5.789433 6.199877 3.065186 2.497589 4.437082 4.813886 5.008694 5.343691 6.965755 6.756137 1.797412 1.787205 0.000000 7.205091 6.725545 5.280378 4.250946 2.829671 2.181151 7.080803 7.801775 1.109545 7.131357 7.764461 2.181944 7.848236 8.427999 8.472606 5.209621 5.413937 4.800937 4.415390 3.196751 2.583957 2.533064 3.095583 8.787819 7.823961 7.841267 0.000000 7.529723 7.351811 6.069847 4.744187 3.535601 2.176650 7.617640 8.621793 1.108569 7.873206 8.009405 2.174748 8.483040 8.609736 8.838705 6.263139 6.236481 4.934085 4.850877 3.886169 3.786778 2.443817 2.530790 9.509161 8.819216 8.695942 1.775094 0.000000 0.990577 2.021879 2.642266 3.314035 4.445676 5.518419 3.279887 2.613123 6.815021 4.527868 3.685174 6.920851 5.737294 5.097932 5.978588 3.632541 2.451112 2.877357 4.011181 4.265389 5.103098 5.923371 5.280244 2.924387 3.645920 2.479764 7.253445 7.613449 0.000000 4.177629 2.759299 2.981525 3.774988 4.796837 5.912058 2.186000 3.005497 7.092629 1.097151 3.438657 7.937782 2.169133 3.913307 3.437382 2.380733 3.894652 4.529088 3.388142 5.419143 4.508546 5.645902 6.443378 3.559652 2.409424 3.901380 6.880166 7.849179 4.774366 0.000000 2.260970 2.761219 3.890516 3.918316 5.438342 6.036948 2.163323 3.833300 7.579799 3.424941 1.092683 8.250993 3.916578 2.186795 3.448918 4.607987 4.586276 3.481593 3.720236 5.883607 6.035032 5.861647 5.791396 3.661371 4.530140 4.577124 7.996532 8.082140 3.207906 4.335485 0.000000 6.711670 6.538399 5.086524 4.369422 2.929889 2.901913 7.389421 7.429077 2.206806 7.791013 8.119821 1.105164 8.823674 9.115995 9.444070 5.306252 4.701075 4.623442 5.088030 2.325106 3.149503 3.921673 3.232995 8.419063 7.666457 7.126838 2.537235 3.106278 6.416997 7.509242 8.089292 0.000000 8.212918 8.074630 6.636591 5.684639 4.211698 3.550790 8.753971 9.079702 2.201808 9.089485 9.365173 1.105735 9.970991 10.223620 10.512144 6.817367 6.386445 5.883871 6.199526 3.905461 4.368193 4.362001 3.818920 10.056137 9.292586 8.851510 2.543255 2.495739 7.997088 8.859558 9.343375 1.783749 0.000000 6.963733 7.096385 5.825442 4.770358 3.550610 2.838517 7.823115 8.206301 2.197464 8.404254 8.266185 1.106783 9.324593 9.200826 9.699453 6.280168 5.552610 4.667833 5.396738 3.137397 4.149984 3.815037 2.612379 9.085279 8.608244 7.979429 3.107272 2.556343 6.726142 8.342431 8.079354 1.786275 1.787587 0.000000 5.864612 4.731849 5.152338 5.445396 6.484707 7.190352 3.450835 5.141230 8.386370 2.175513 3.920057 9.520109 1.096118 3.437038 2.181201 4.685660 6.192836 6.065643 4.630133 7.338491 6.206312 6.567910 7.700448 5.320408 4.631869 6.175561 8.144037 8.901302 6.683262 2.490375 5.012641 9.310373 10.400290 9.919113 0.000000 4.710586 4.748121 5.742722 5.558678 6.986393 7.303686 3.445355 5.681890 8.813309 3.912475 2.175465 9.796670 3.436339 1.096257 2.178362 6.141255 6.667939 5.341434 4.887395 7.703991 7.404022 6.761171 7.173436 5.404041 6.030361 6.642065 9.118144 9.116041 5.687842 5.009562 2.517207 9.800223 10.829254 9.712359 4.346077 0.000000 6.078812 5.479803 6.228317 6.177242 7.427521 7.816285 3.944455 6.184846 9.178499 3.443674 3.448492 10.363978 2.182866 2.183063 1.095961 6.178092 7.297075 6.402288 5.270251 8.313255 7.481651 7.085553 8.029484 6.062180 6.075732 7.268376 9.189593 9.496741 7.048255 4.341539 4.357882 10.335877 11.308094 10.538550 2.516406 2.514736 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8975139 0.2568775 0.2276270</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 191 191 191 191 192 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8173 LenP2D= 26527.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 194 RedAO= T EigKep= 9.79D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 191 191 191 191 191 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-620.668056166639</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.789937325487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121881158848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.044702255263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.254764929776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.049125320699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004423065436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054597501273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005472180575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054853417389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000255916116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054877619358</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024201969</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054880223175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002603816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054753765051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000126458124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054754046214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054753980313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054754148858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054754152087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054754152217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054754152249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054754152211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-621.054754152</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.182799011454e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.419485030350e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.192289814089e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   939524096 MDV=   760492167</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492167 LenY=   760454090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">4.12776731e-01 3.21282019e-01 -4.48851349e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005107154 -0.000878611 0.022158936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000287751 0.005647145 -0.007391208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002410379 -0.005852913 -0.001506535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000597437 0.000083255 -0.000452259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001356912 -0.001017020 0.003976121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000492202 -0.004501077 -0.002248861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006130309 0.006801205 -0.003137435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009053105 0.000036441 -0.003452363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002238374 -0.009012272 0.002733586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001096753 0.001102262 -0.003974723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000960044 0.006056428 0.010725516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003628688 0.002190101 -0.001469884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001382877 -0.005391603 -0.008390611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003482366 -0.002283207 0.006922773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006308340 -0.008832231 0.001643761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000228742 -0.001138787 -0.000874103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000251083 0.003746182 0.001375675</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001248075 0.000639405 -0.001363443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001220403 0.000160181 -0.001445676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000559924 0.001915426 0.000709756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193546 -0.001988589 -0.001686585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001841246 -0.000233695 -0.001377964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000631978 0.001357979 0.001204993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003069096 -0.000580145 0.002396411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000519687 -0.002766737 -0.006477406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007449755 0.005988172 -0.000625169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001151540 0.000102616 -0.001142565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001291871 0.000185105 0.000521767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008543234 0.011477271 -0.002549443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002158221 0.001215212 -0.005398179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000639960 -0.000023820 -0.001926338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001435354 0.005158992 -0.003317994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006627239 -0.000525987 -0.001970716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000510072 0.000458670 0.006955112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001042773 -0.003311611 -0.004261857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002036249 -0.001255922 0.004656010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003228514 -0.004727819 0.000460900</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022158936</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004387215</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">-621.060536054062</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060564969206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028915144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060564907131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060565048105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000140973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060565053784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060565054569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060565054696</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060565054709</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-621.060565055</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">6.176465099850e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.394570004719e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.180209929699e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739270.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      133860 IEndB=      133860 NGot=   939524096 MDV=   760492167</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760492167 LenY=   760454090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                     <array dataType="xsd:string" dictRef="x:label" size="194">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.176465099850D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1788.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-16T16:10:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.480896 0.180306 -0.507335 -0.350277 -0.390165 -0.370211 0.402843 -0.759198 -0.374752 -0.421488 -0.391957 -0.703428 -0.256476 -0.228731 -0.247222 0.209209 0.203531 0.210247 0.220593 0.197999 0.192186 0.205364 0.190318 0.248969 0.221796 0.206695 0.193227 0.202141 0.338343 0.232718 0.294949 0.217338 0.217798 0.212941 0.226431 0.227449 0.228741</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="194">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="194">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
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                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.66693534e-01 3.18607628e-01 -5.16042136e-01</array>
                  </module>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-43.7241 9.5943 5.2079 -23.9001 -24.5745 9.6877 -24.1042 -9.4142 1.7124 4.0732</array>
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                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.518E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.083E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-3.9774756,3.5886026,0.3888729,3.4674215,0.6780052,-0.5026117</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3666935 0.3186076 -0.5160421</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003941 -0.000096768 -0.000040905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000020592 0.000012787 0.000092604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015925 -0.000041055 -0.000021998</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006019 0.000028193 -0.000009429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000437 -0.000023004 0.000008425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020628 -0.000024174 -0.000028592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000058237 0.000038024 -0.000042077</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009699 -0.000022811 0.000014629</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014141 -0.000008526 -0.000004346</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O/c1-3-4-5-9-12-14(2,15)13-10-7-6-8-11-13/h6-8,10-11,15H,3-5,9,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,6,5,15,13,14,4,10,11,3,7,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3/rA:37OCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s7;s7;s9;s10;s11;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000242794</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H22O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.84402"
                        y3="2.14801"
                        z3="1.09102"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.93405"
                        y3="1.53291"
                        z3="-0.25972"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.50351"
                        y3="1.19257"
                        z3="-0.75679"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.27628"
                        y3="0.2053"
                        z3="0.14272"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.74922"
                        y3="0.03332"
                        z3="-0.29217"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.52267"
                        y3="-0.96433"
                        z3="0.60116"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.79642"
                        y3="0.27262"
                        z3="-0.09926"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.61921"
                        y3="2.54379"
                        z3="-1.21337"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.98524"
                        y3="-1.21884"
                        z3="0.15871"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.05777"
                        y3="-0.55143"
                        z3="-1.22456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.34999"
                        y3="-0.08753"
                        z3="1.15304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.8988"
                        y3="0.02349"
                        z3="0.26697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.85483"
                        y3="-1.7105"
                        z3="-1.10215"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14885"
                        y3="-1.2478"
                        z3="1.2766"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.40574"
                        y3="-2.06424"
                        z3="0.15195"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.44201"
                        y3="0.78736"
                        z3="-1.78691"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.07116"
                        y3="2.14583"
                        z3="-0.83347"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.23475"
                        y3="0.56302"
                        z3="1.19059"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.76972"
                        y3="-0.77969"
                        z3="0.12925"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.25158"
                        y3="1.02216"
                        z3="-0.27308"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.78826"
                        y3="-0.31669"
                        z3="-1.34601"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.97484"
                        y3="-1.92924"
                        z3="0.61039"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.51805"
                        y3="-0.59458"
                        z3="1.64816"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.60285"
                        y3="2.83468"
                        z3="-0.80671"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.77352"
                        y3="2.11211"
                        z3="-2.21822"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.99811"
                        y3="3.4540"
                        z3="-1.32819"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.98952"
                        y3="-1.58971"
                        z3="-0.88701"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.4106"
                        y3="-2.03284"
                        z3="0.77951"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.31431"
                        y3="2.98093"
                        z3="1.00801"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.63769"
                        y3="-0.29345"
                        z3="-2.20473"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.14721"
                        y3="0.54942"
                        z3="2.01741"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.56525"
                        y3="0.8341"
                        z3="-0.40613"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.94291"
                        y3="-0.22373"
                        z3="-0.00015"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.89918"
                        y3="0.4219"
                        z3="1.29956"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.04602"
                        y3="-2.33528"
                        z3="-1.98224"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.57055"
                        y3="-1.51333"
                        z3="2.25304"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.0256"
                        y3="-2.96283"
                        z3="0.2491"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <formula concise="C14H22O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</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/C14H22O/c1-3-4-5-9-12-14(2,15)13-10-7-6-8-11-13/h6-8,10-11,15H,3-5,9,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,6,5,15,13,14,4,10,11,3,7,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3/rA:37OCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s7;s7;s9;s10;s11;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9859.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=000242794-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=7GB</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">000242794</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000289 0.000077 0.085000 0.028481</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">-1.119756e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">975.6529791955</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">448</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">194</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.844016"
                                 y3="2.148008"
                                 z3="1.091022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.93405"
                                 y3="1.532909"
                                 z3="-0.259723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.503505"
                                 y3="1.192568"
                                 z3="-0.756791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.276284"
                                 y3="0.205298"
                                 z3="0.142723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.749219"
                                 y3="0.033324"
                                 z3="-0.292172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.522668"
                                 y3="-0.964327"
                                 z3="0.601162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.796416"
                                 y3="0.272617"
                                 z3="-0.099263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.619213"
                                 y3="2.543785"
                                 z3="-1.213372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.985237"
                                 y3="-1.218838"
                                 z3="0.158708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.057767"
                                 y3="-0.55143"
                                 z3="-1.22456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.349994"
                                 y3="-0.08753"
                                 z3="1.15304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.898795"
                                 y3="0.023494"
                                 z3="0.266969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.854834"
                                 y3="-1.710498"
                                 z3="-1.102149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.148849"
                                 y3="-1.247798"
                                 z3="1.276596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.405741"
                                 y3="-2.064237"
                                 z3="0.151947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.442012"
                                 y3="0.787359"
                                 z3="-1.786912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.07116"
                                 y3="2.14583"
                                 z3="-0.833469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.23475"
                                 y3="0.563023"
                                 z3="1.190589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.769718"
                                 y3="-0.779688"
                                 z3="0.129249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.251584"
                                 y3="1.02216"
                                 z3="-0.273083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.788258"
                                 y3="-0.31669"
                                 z3="-1.346011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.974844"
                                 y3="-1.929235"
                                 z3="0.610394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.518048"
                                 y3="-0.594576"
                                 z3="1.648164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.602849"
                                 y3="2.834676"
                                 z3="-0.806714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.773521"
                                 y3="2.112107"
                                 z3="-2.218222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.99811"
                                 y3="3.454003"
                                 z3="-1.328193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.989522"
                                 y3="-1.589713"
                                 z3="-0.887008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.4106"
                                 y3="-2.032836"
                                 z3="0.779513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.314306"
                                 y3="2.98093"
                                 z3="1.00801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.637694"
                                 y3="-0.293448"
                                 z3="-2.204726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.147214"
                                 y3="0.549422"
                                 z3="2.017406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.56525"
                                 y3="0.834096"
                                 z3="-0.406129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.94291"
                                 y3="-0.223731"
                                 z3="-0.000152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.899177"
                                 y3="0.421901"
                                 z3="1.299558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.046019"
                                 y3="-2.335283"
                                 z3="-1.982244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.570548"
                                 y3="-1.513325"
                                 z3="2.253041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.0256"
                                 y3="-2.962828"
                                 z3="0.249103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-3-4-5-9-12-14(2,15)13-10-7-6-8-11-13/h6-8,10-11,15H,3-5,9,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,6,5,15,13,14,4,10,11,3,7,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3/rA:37OCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s7;s7;s9;s10;s11;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 1.486931 0.000000 2.478526 1.558677 0.000000 3.028046 2.609615 1.543054 0.000000 4.392773 3.976969 2.569620 1.545395 0.000000 5.384656 5.180699 3.951149 2.573797 1.546472 0.000000 2.416803 1.535499 2.562867 3.082949 4.556015 5.505750 0.000000 2.463291 1.549440 2.557379 3.961239 5.121935 6.483697 2.535911 0.000000 6.795958 6.541036 5.170971 3.973003 2.602110 1.549080 6.948511 7.723904 0.000000 3.757935 2.556975 3.133760 3.682118 4.931369 5.886000 1.419032 3.126149 7.208521 0.000000 2.696191 2.574222 3.664500 3.775762 5.301435 5.963346 1.415774 3.613553 7.488269 2.439996 0.000000 7.117452 7.017372 5.614621 4.627753 3.198838 2.594890 7.707948 8.066209 1.545865 8.115545 8.296985 0.000000 4.872521 3.862484 4.452584 4.720817 5.924727 6.643084 2.461458 4.431484 7.956017 1.411998 2.823963 9.028136 0.000000 4.108308 3.872718 4.840428 4.793637 6.236146 6.711610 2.456364 4.787048 8.210595 2.816233 1.414092 9.192138 2.441099 0.000000 5.018696 4.383855 5.168635 5.203098 6.517709 7.029541 2.848494 5.127343 8.433461 2.449569 2.454416 9.536574 1.414704 1.413295 0.000000 3.433328 2.186709 1.108659 2.181352 2.850618 4.273376 2.850207 2.768145 5.333963 2.890933 4.147776 5.880340 4.192539 5.140158 5.166815 0.000000 2.715063 2.173873 1.112124 2.181901 2.751648 4.212023 3.502996 2.746052 5.255988 4.149500 4.542952 5.387145 5.509708 5.811847 6.224014 1.774915 0.000000 2.615981 2.783483 2.173323 1.108023 2.184669 2.813324 3.306966 4.224636 4.278546 4.232685 3.643490 4.785131 5.210589 4.743671 5.432810 3.089381 2.574655 0.000000 3.478584 2.898660 2.178470 1.107695 2.181057 2.799201 2.782913 4.307563 4.238434 3.143179 3.355568 5.193409 3.939559 4.109830 4.368643 2.496938 3.094568 1.773576 0.000000 4.461194 4.216702 2.795523 2.177606 1.109293 2.187218 5.106303 5.188849 2.866020 5.618781 5.885823 2.880402 6.741151 6.965612 7.350270 3.200079 2.516131 2.533922 3.093248 0.000000 5.020685 4.296116 2.800917 2.185147 1.111130 2.179512 4.787578 5.256017 2.811542 4.853227 5.718339 3.520351 5.817788 6.557002 6.607830 2.630245 3.045510 3.101874 2.542688 1.777179 0.000000 5.607014 5.293675 4.209794 2.767680 2.171905 1.109614 5.302517 6.666288 2.179533 5.531056 5.660410 3.532787 6.079950 6.197402 6.398458 4.420656 4.723866 3.094496 2.532892 3.093194 2.542172 0.000000 5.182642 5.290312 4.250313 2.816320 2.179509 1.110383 5.661188 6.665519 2.181932 6.272489 5.910682 2.820934 7.030158 6.709119 7.234461 4.813677 4.433462 2.600550 3.145582 2.525080 3.094333 1.775768 0.000000 2.677015 2.186021 3.514036 4.781499 6.062752 7.344147 2.777583 1.103417 8.656908 3.455058 3.527585 9.018508 4.561730 4.615722 5.055988 3.797825 3.738123 4.886389 5.031288 6.151777 6.267853 7.470857 7.433140 0.000000 3.437494 2.208144 2.857653 4.302475 5.337245 6.742625 2.806107 1.104482 7.901000 2.857025 4.066464 8.330841 4.126399 5.039270 5.071853 2.617169 3.163999 4.803056 4.510118 5.497566 5.241148 6.846932 7.090541 1.789482 0.000000 2.753538 2.199167 2.774065 4.229722 5.178500 6.609197 3.502682 1.107903 7.736069 4.144527 4.530625 7.866399 5.492776 5.789433 6.199877 3.065186 2.497588 4.437081 4.813885 5.008694 5.343690 6.965754 6.756136 1.797413 1.787204 0.000000 7.205090 6.725545 5.280378 4.250947 2.829671 2.181151 7.080803 7.801775 1.109544 7.131357 7.764460 2.181943 7.848235 8.427999 8.472605 5.209620 5.413937 4.800937 4.415390 3.196750 2.583957 2.533064 3.095582 8.787819 7.823960 7.841266 0.000000 7.529722 7.351812 6.069847 4.744187 3.535601 2.176651 7.617640 8.621793 1.108569 7.873206 8.009404 2.174748 8.483039 8.609735 8.838704 6.263138 6.236481 4.934085 4.850877 3.886169 3.786778 2.443817 2.530790 9.509162 8.819216 8.695941 1.775093 0.000000 0.990577 2.021879 2.642267 3.314035 4.445677 5.518419 3.279888 2.613124 6.815022 4.527868 3.685174 6.920852 5.737295 5.097932 5.978589 3.632542 2.451113 2.877357 4.011181 4.265390 5.103099 5.923371 5.280244 2.924388 3.645920 2.479764 7.253445 7.613449 0.000000 4.177629 2.759299 2.981525 3.774988 4.796837 5.912057 2.186000 3.005498 7.092629 1.097152 3.438658 7.937783 2.169133 3.913308 3.437381 2.380733 3.894652 4.529088 3.388141 5.419143 4.508546 5.645902 6.443378 3.559652 2.409424 3.901380 6.880165 7.849178 4.774367 0.000000 2.260971 2.761219 3.890516 3.918315 5.438342 6.036948 2.163323 3.833301 7.579799 3.424941 1.092683 8.250993 3.916579 2.186795 3.448919 4.607987 4.586277 3.481593 3.720237 5.883608 6.035032 5.861647 5.791396 3.661372 4.530141 4.577124 7.996532 8.082140 3.207906 4.335486 0.000000 6.711670 6.538400 5.086524 4.369423 2.929890 2.901913 7.389422 7.429077 2.206806 7.791014 8.119821 1.105165 8.823674 9.115995 9.444070 5.306252 4.701075 4.623442 5.088031 2.325106 3.149503 3.921673 3.232995 8.419063 7.666456 7.126837 2.537234 3.106278 6.416998 7.509242 8.089293 0.000000 8.212918 8.074631 6.636591 5.684640 4.211698 3.550791 8.753971 9.079703 2.201808 9.089486 9.365173 1.105735 9.970991 10.223620 10.512144 6.817367 6.386445 5.883871 6.199527 3.905461 4.368193 4.362002 3.818920 10.056138 9.292585 8.851509 2.543255 2.495739 7.997089 8.859558 9.343375 1.783750 0.000000 6.963734 7.096386 5.825442 4.770359 3.550610 2.838517 7.823116 8.206302 2.197464 8.404255 8.266185 1.106783 9.324593 9.200826 9.699453 6.280168 5.552611 4.667833 5.396739 3.137397 4.149984 3.815037 2.612380 9.085280 8.608244 7.979429 3.107271 2.556343 6.726143 8.342431 8.079355 1.786275 1.787586 0.000000 5.864612 4.731850 5.152338 5.445396 6.484707 7.190352 3.450836 5.141230 8.386370 2.175513 3.920057 9.520110 1.096118 3.437039 2.181201 4.685660 6.192836 6.065643 4.630133 7.338492 6.206311 6.567910 7.700448 5.320408 4.631869 6.175560 8.144037 8.901302 6.683262 2.490375 5.012641 9.310374 10.400291 9.919114 0.000000 4.710586 4.748120 5.742722 5.558677 6.986393 7.303685 3.445354 5.681890 8.813309 3.912475 2.175464 9.796670 3.436339 1.096257 2.178362 6.141254 6.667939 5.341434 4.887394 7.703991 7.404021 6.761171 7.173435 5.404041 6.030361 6.642065 9.118144 9.116041 5.687842 5.009562 2.517207 9.800223 10.829253 9.712359 4.346077 0.000000 6.078811 5.479803 6.228317 6.177242 7.427522 7.816284 3.944455 6.184846 9.178500 3.443674 3.448492 10.363979 2.182866 2.183063 1.095961 6.178092 7.297076 6.402289 5.270250 8.313255 7.481651 7.085553 8.029484 6.062180 6.075732 7.268375 9.189593 9.496741 7.048255 4.341539 4.357881 10.335878 11.308094 10.538550 2.516406 2.514736 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H22O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.026765"
                                 y3="1.891354"
                                 z3="1.409153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.154173"
                                 y3="1.465983"
                                 z3="-0.009929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.269923"
                                 y3="1.217508"
                                 z3="-0.592752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.081044"
                                 y3="0.127377"
                                 z3="0.138488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.540833"
                                 y3="0.037644"
                                 z3="-0.36072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.352528"
                                 y3="-1.061912"
                                 z3="0.362954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.998375"
                                 y3="0.183432"
                                 z3="0.00206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.879706"
                                 y3="2.588164"
                                 z3="-0.794197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.802532"
                                 y3="-1.232506"
                                 z3="-0.154766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.287664"
                                 y3="-0.482237"
                                 z3="-1.217304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.50771"
                                 y3="-0.352818"
                                 z3="1.209301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="5.706734"
                                 y3="-0.003846"
                                 z3="0.095256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.068834"
                                 y3="-1.658384"
                                 z3="-1.231068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.290618"
                                 y3="-1.530336"
                                 z3="1.19656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.575506"
                                 y3="-2.188495"
                                 z3="-0.021253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.17929"
                                 y3="0.956484"
                                 z3="-1.666426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.825328"
                                 y3="2.180275"
                                 z3="-0.554988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.069752"
                                 y3="0.337469"
                                 z3="1.226353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.584104"
                                 y3="-0.853584"
                                 z3="0.005244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.033718"
                                 y3="1.021589"
                                 z3="-0.221259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.549363"
                                 y3="-0.164028"
                                 z3="-1.453362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.814885"
                                 y3="-2.026687"
                                 z3="0.256209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.377981"
                                 y3="-0.839264"
                                 z3="1.450488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.852564"
                                 y3="2.806522"
                                 z3="-0.321551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.062025"
                                 y3="2.296137"
                                 z3="-1.843654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.271686"
                                 y3="3.514287"
                                 z3="-0.801746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.776796"
                                 y3="-1.456448"
                                 z3="-1.241171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.255734"
                                 y3="-2.117768"
                                 z3="0.334973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.508295"
                                 y3="2.735257"
                                 z3="1.425265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.901975"
                                 y3="-0.086382"
                                 z3="-2.165082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.28351"
                                 y3="0.162471"
                                 z3="2.146407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.343647"
                                 y3="0.886528"
                                 z3="-0.449528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="6.7441"
                                 y3="-0.197219"
                                 z3="-0.235089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.736438"
                                 y3="0.249231"
                                 z3="1.172307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.282073"
                                 y3="-2.159301"
                                 z3="-2.182429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.677978"
                                 y3="-1.933178"
                                 z3="2.139667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.182967"
                                 y3="-3.100663"
                                 z3="-0.029633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a29" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H22O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-3-4-5-9-12-14(2,15)13-10-7-6-8-11-13/h6-8,10-11,15H,3-5,9,12H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,6,5,15,13,14,4,10,11,3,7,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3/rA:37OCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s7;s7;s9;s10;s11;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8975138 0.2568775 0.2276270</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 44932 LenC2= 8173 LenP2D= 26527.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 194 RedAO= T EigKep= 9.79D-04 NBF= 194</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 191 191 191 191 192 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-620.692667397842</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.805178128313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112510730470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.047581483694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.242403355382</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054493190941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006911707247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060133109327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005639918385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060391014502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000257905175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060418439207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027424705</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060421356111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002916904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060569146275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000147790164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060569444082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060569418837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060569486951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060569489205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060569489380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.060569489411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-621.060569489</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">6.176464473954e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.394570006713e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.180210010633e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=182739598.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      134188 IEndB=      134188 NGot=   939524096 MDV=   760491839</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   760491839 LenY=   760453762</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  18915 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523528 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=182616182.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 7.81D-15 1.00D-09 XBig12= 2.14D+02 6.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 7.81D-15 1.00D-09 XBig12= 3.17D+01 9.53D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 7.81D-15 1.00D-09 XBig12= 1.22D-01 3.86D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 7.81D-15 1.00D-09 XBig12= 2.05D-05 4.27D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 4 Test12= 7.81D-15 1.00D-09 XBig12= 2.26D-09 3.93D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 1.09D-13 3.16D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 1.73D-16 1.82D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 497 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 149.58 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">156.490 23.519 151.648 -2.726 -0.295 140.609</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">211.660 57.018 257.767 -9.557 5.900 282.388</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">PT2163.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-16T16:19:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.75580 -9.96247 -9.90683 -9.90067 -9.89957 -9.89878 -9.89791 -9.89389 -9.89120 -9.88808 -9.88483 -9.88210 -9.88133 -9.87914 -9.87601 -0.92552 -0.77073 -0.72735 -0.71005 -0.67883 -0.66585 -0.65327 -0.62804 -0.58069 -0.55942 -0.53770 -0.52445 -0.50328 -0.49716 -0.45496 -0.43029 -0.41547 -0.40396 -0.39663 -0.39086 -0.38046 -0.37775 -0.37422 -0.36413 -0.35840 -0.34742 -0.33670 -0.33069 -0.31803 -0.31315 -0.30498 -0.29989 -0.29755 -0.28725 -0.27994 -0.27139 -0.26811 -0.26405 -0.26020 -0.22218 -0.21683 -0.20963</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.03199 -0.02780 0.04158 0.08900 0.09277 0.09655 0.09838 0.10039 0.10690 0.11499 0.12294 0.13040 0.13819 0.14150 0.14437 0.15074 0.15714 0.15882 0.16675 0.16795 0.16931 0.18259 0.18758 0.18906 0.19117 0.19744 0.20428 0.21146 0.21659 0.21926 0.22533 0.23546 0.24068 0.24339 0.25349 0.25584 0.26655 0.27284 0.28390 0.28654 0.29609 0.30052 0.30783 0.31005 0.31801 0.32407 0.33270 0.34553 0.34921 0.35851 0.36892 0.37041 0.38313 0.38474 0.39205 0.40517 0.41079 0.41695 0.42216 0.42462 0.43438 0.45602 0.46002 0.46436 0.47347 0.48134 0.48784 0.50790 0.51014 0.53481 0.53951 0.55202 0.55811 0.58370 0.58891 0.61603 0.63595 0.64352 0.67434 0.68490 0.70050 0.73925 0.77603 0.81391 0.83119 0.86894 0.87862 0.90068 0.91919 0.92309 0.93744 0.94107 0.96188 0.96926 0.99784 1.01411 1.03009 1.04368 1.05682 1.06277 1.07570 1.08452 1.09029 1.10690 1.12187 1.12705 1.14550 1.16866 1.17965 1.21863 1.22037 1.23077 1.24394 1.24719 1.25893 1.31409 1.32533 1.36055 1.38306 1.51079 1.51811 1.76808 22.33824 22.50091 22.54869 22.56593 22.58064 22.61721 22.63145 22.65255 22.66521 22.67244 22.68668 22.69300 22.70653 22.78886 41.55251</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.478947 0.135257 -0.463396 -0.348350 -0.377452 -0.366007 0.413229 -0.731585 -0.370536 -0.406795 -0.399624 -0.694058 -0.251737 -0.222653 -0.244674 0.201474 0.192991 0.209077 0.214702 0.197792 0.184065 0.199977 0.188415 0.248702 0.218781 0.198649 0.192376 0.200663 0.336975 0.223674 0.289537 0.217915 0.213217 0.208039 0.222224 0.222794 0.225287</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">O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.141972 0.135257 -0.068932 0.075429 0.004405 0.022385 0.413229 -0.065452 0.022503 -0.183120 -0.110086 -0.054886 -0.029512 0.000141 -0.019387</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">3.46827391e-01 3.91609623e-01 -4.78166893e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.56490001e+02 2.35192292e+01 1.51647968e+02 -2.72613711e+00 -2.95236717e-01 1.40609187e+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">-10.6983 -6.1683 0.0007 0.0007 0.0008 8.6588 18.0860 30.1029 34.8842</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">17.2402 29.8965 34.8280 73.7935 90.7441 107.6372 133.5388 159.9720 178.4518 214.8589 248.1587 248.6802 253.6983 275.3654 300.5574 326.4301 340.2878 375.5102 402.7433 434.4635 466.0836 492.1597 546.5071 584.7653 617.2290 706.0511 708.1828 727.0913 753.5081 771.2643 781.9944 842.9383 855.7088 866.1732 892.8200 911.8638 925.7689 965.6117 978.5057 989.9245 990.9573 999.8402 1012.2603 1026.5278 1040.1867 1063.4128 1072.4073 1081.3685 1097.8620 1115.4081 1134.6876 1146.8426 1169.8934 1173.3892 1177.1434 1190.6562 1232.7650 1247.1504 1269.0553 1289.3099 1290.9379 1309.9479 1315.2696 1338.9299 1347.6217 1357.2170 1359.9061 1380.0581 1385.1026 1387.5397 1433.5709 1453.5391 1459.8593 1465.7276 1466.9793 1468.3118 1469.2493 1478.6766 1485.1923 1486.6558 1489.4136 1590.9550 1614.1749 2946.7671 2950.5673 2957.5478 2966.1422 2973.7329 2974.7940 2981.2093 2993.1402 3006.1729 3015.0669 3024.4004 3049.9543 3067.6010 3068.0212 3075.6812 3096.8419 3113.2455 3125.0750 3138.4287 3157.3869 3181.1533 3565.0434</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">2.5306 3.6287 4.0277 2.9158 3.1096 1.8208 2.0994 2.5521 2.4340 2.9279 2.3914 1.1066 1.5190 1.0839 2.4627 3.5429 3.1131 3.1858 2.8428 2.9365 3.4221 2.8719 3.2923 3.2121 6.4096 1.9368 3.5481 1.1242 1.2129 1.7117 1.4233 2.2344 1.2551 2.3861 1.4765 1.8664 1.4269 1.7830 1.3670 3.9028 1.5439 1.3202 3.6389 2.4412 1.4339 2.2569 2.2295 1.5647 2.2594 1.8287 2.2338 2.0073 1.3052 1.6168 1.7620 1.1497 1.3258 1.3459 1.2373 1.1087 1.1492 1.3219 1.3385 1.4966 1.5503 1.5754 1.6442 4.4082 1.3881 1.2213 2.2277 1.0783 1.0695 1.0873 1.1141 1.0697 1.0955 1.0518 1.2077 1.7183 1.0592 6.2556 6.0954 1.0618 1.0607 1.0596 1.0617 1.0377 1.0375 1.0595 1.0954 1.0959 1.0994 1.1032 1.1039 1.0992 1.0968 1.0996 1.0999 1.0861 1.0873 1.0936 1.0992 1.0949 1.0657</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0004 0.0019 0.0029 0.0094 0.0151 0.0124 0.0221 0.0385 0.0457 0.0796 0.0868 0.0403 0.0576 0.0484 0.1311 0.2224 0.2124 0.2647 0.2717 0.3266 0.4380 0.4099 0.5793 0.6471 1.4387 0.5689 1.0484 0.3502 0.4057 0.5999 0.5128 0.9354 0.5415 1.0547 0.6934 0.9143 0.7205 0.9795 0.7712 2.2533 0.8932 0.7776 2.1969 1.5156 0.9141 1.5037 1.5107 1.0780 1.6045 1.3405 1.6945 1.5555 1.0525 1.3116 1.4385 0.9603 1.1871 1.2334 1.1741 1.0858 1.1284 1.3365 1.3643 1.5808 1.6588 1.7098 1.7916 4.9466 1.5690 1.3854 2.6974 1.3423 1.3430 1.3762 1.4126 1.3587 1.3933 1.3549 1.5695 2.2376 1.3844 9.3290 9.3573 5.4323 5.4406 5.4608 5.5037 5.4068 5.4095 5.5482 5.7820 5.8349 5.8883 5.9456 6.0504 6.0946 6.0826 6.1284 6.2148 6.2022 6.2562 6.3467 6.4563 6.5280 7.9804</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0293 0.1353 0.0012 0.2396 1.5925 0.0549 0.7958 0.2921 2.8781 2.4537 0.1972 5.8339 0.4498 136.3111 16.4362 4.5746 8.4615 2.6413 0.3187 5.7633 1.4820 2.6825 8.6260 21.8275 0.0934 48.8275 15.1507 8.0975 7.2946 27.9070 14.7688 20.9746 0.2678 3.3414 13.0996 1.2429 6.3409 1.4306 0.8285 0.2165 2.1553 1.1596 4.6038 19.9526 30.5383 3.5882 2.1036 7.4029 1.9547 9.0023 24.6402 48.0238 4.7136 4.6353 12.0743 0.7938 12.0169 6.3791 2.1780 0.5443 1.8067 1.3652 2.0481 1.9387 4.6920 11.8035 15.5207 5.8623 10.6410 17.4894 15.1924 0.8053 1.9665 8.0336 1.0016 4.2072 0.7719 10.9609 4.6738 25.3657 19.1899 0.7348 6.4341 11.7471 17.2022 56.2520 37.5593 33.1943 29.7014 44.6048 1.1241 18.2072 29.6039 29.5730 86.2878 58.1528 56.7595 69.2389 19.5042 10.3191 2.6702 39.4158 29.6286 5.2830 4.3857</array>
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                        y3="-1.218838"
                        z3="0.158708"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.057767"
                        y3="-0.55143"
                        z3="-1.22456"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.349994"
                        y3="-0.08753"
                        z3="1.15304"/>
                  <atom elementType="C"
                        id="a12"
                        x3="5.898795"
                        y3="0.023494"
                        z3="0.266969"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.854834"
                        y3="-1.710498"
                        z3="-1.102149"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.148849"
                        y3="-1.247798"
                        z3="1.276596"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.405741"
                        y3="-2.064237"
                        z3="0.151947"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.442012"
                        y3="0.787359"
                        z3="-1.786912"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.07116"
                        y3="2.14583"
                        z3="-0.833469"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.23475"
                        y3="0.563023"
                        z3="1.190589"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.769718"
                        y3="-0.779688"
                        z3="0.129249"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.251584"
                        y3="1.02216"
                        z3="-0.273083"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.788258"
                        y3="-0.31669"
                        z3="-1.346011"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.974844"
                        y3="-1.929235"
                        z3="0.610394"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.518048"
                        y3="-0.594576"
                        z3="1.648164"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.602849"
                        y3="2.834676"
                        z3="-0.806714"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.773521"
                        y3="2.112107"
                        z3="-2.218222"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.99811"
                        y3="3.454003"
                        z3="-1.328193"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.989522"
                        y3="-1.589713"
                        z3="-0.887008"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.4106"
                        y3="-2.032836"
                        z3="0.779513"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.314306"
                        y3="2.98093"
                        z3="1.00801"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.637694"
                        y3="-0.293448"
                        z3="-2.204726"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.147214"
                        y3="0.549422"
                        z3="2.017406"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.56525"
                        y3="0.834096"
                        z3="-0.406129"/>
                  <atom elementType="H"
                        id="a33"
                        x3="6.94291"
                        y3="-0.223731"
                        z3="-0.000152"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.899177"
                        y3="0.421901"
                        z3="1.299558"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-3.046019"
                        y3="-2.335283"
                        z3="-1.982244"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.570548"
                        y3="-1.513325"
                        z3="2.253041"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.0256"
                        y3="-2.962828"
                        z3="0.249103"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a29" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O/c1-3-4-5-9-12-14(2,15)13-10-7-6-8-11-13/h6-8,10-11,15H,3-5,9,12H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,8,9,6,5,15,13,14,4,10,11,3,7,2,1/E:(7,8)(10,11)/CRV:6.3,7.3,8.3,10.3,11.3,13.3/rA:37OCCCCCC3CCC3C3CC3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s2;s2;s6;s7;s7;s9;s10;s11;s13s14;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s9;s1;s10;s11;s12;s12;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
