<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200241</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="-1.91844"
                        y3="1.2752"
                        z3="-1.5838"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.86889"
                        y3="1.10991"
                        z3="-0.08287"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.67281"
                        y3="-0.11592"
                        z3="0.3921"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.41887"
                        y3="1.2821"
                        z3="0.75791"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.70619"
                        y3="2.40688"
                        z3="-0.06347"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.78569"
                        y3="-0.50008"
                        z3="-0.59134"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.42914"
                        y3="0.21116"
                        z3="0.47287"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.54777"
                        y3="-1.74626"
                        z3="-0.11858"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.18131"
                        y3="2.8365"
                        z3="1.32211"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.18288"
                        y3="0.22839"
                        z3="-0.72544"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.6611"
                        y3="-2.13091"
                        z3="-1.09082"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.67216"
                        y3="-0.83454"
                        z3="1.36628"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.1389"
                        y3="-0.74703"
                        z3="-1.02755"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.62594"
                        y3="-1.82315"
                        z3="1.08257"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.35356"
                        y3="-1.77901"
                        z3="-0.10675"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.55263"
                        y3="0.93596"
                        z3="-1.14492"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.10308"
                        y3="0.08041"
                        z3="1.39228"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.98423"
                        y3="-0.97438"
                        z3="0.52262"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.8699"
                        y3="2.27236"
                        z3="0.52643"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.16771"
                        y3="1.31063"
                        z3="1.83536"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.11372"
                        y3="3.22419"
                        z3="-0.52056"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.58571"
                        y3="2.27035"
                        z3="-0.72491"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.35598"
                        y3="-0.68218"
                        z3="-1.59504"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.48983"
                        y3="0.34585"
                        z3="-0.71373"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.84498"
                        y3="-2.5943"
                        z3="-0.00118"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.97541"
                        y3="-1.56664"
                        z3="0.88698"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.83003"
                        y3="3.71712"
                        z3="1.26025"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.34245"
                        y3="3.09226"
                        z3="1.97821"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.75284"
                        y3="2.03968"
                        z3="1.81345"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.39601"
                        y3="-1.3256"
                        z3="-1.20118"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.26574"
                        y3="-2.3520"
                        z3="-2.08872"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.19828"
                        y3="-3.02113"
                        z3="-0.74578"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.1119"
                        y3="-0.88389"
                        z3="2.30015"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.70267"
                        y3="-0.70913"
                        z3="-1.95323"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.79554"
                        y3="-2.62606"
                        z3="1.79601"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.09328"
                        y3="-2.54795"
                        z3="-0.32498"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.4890"
                        y3="1.23932"
                        z3="-2.38892"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 22 O 1"/>
               <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/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,5,6,14,15,3,12,13,4,2,7,10,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3/rA:37OCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s5;s1s7;s8;s7;s10;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s1;/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-19492.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=000200241.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">000200241</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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 37 3 4 5 16 6 17 18 7 19 20 9 21 22 8 23 24 10 12 11 25 26 27 28 29 13 30 31 32 14 33 15 34 15 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.3793 0.9874 1.541 1.5475 1.5439 1.1217 1.534 1.1064 1.1082 1.4996 1.1125 1.1067 1.5265 1.1081 1.1089 1.5353 1.1069 1.1074 1.4158 1.3967 1.5273 1.1076 1.1074 1.0955 1.0952 1.0968 1.3988 1.0958 1.0959 1.0955 1.4027 1.0902 1.3996 1.0845 1.3949 1.0874 1.0891</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">10 3 3 3 4 4 5 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 9 9 21 3 3 3 8 8 23 4 4 10 6 6 6 11 11 25 5 5 5 27 27 28 1 1 7 8 8 8 30 30 31 7 7 14 10 10 15 12 12 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">37 4 5 16 5 16 16 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 10 12 12 11 25 26 25 26 26 27 28 29 28 29 29 7 13 13 30 31 32 31 32 32 14 33 33 15 34 34 15 35 35 14 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">111.6575 110.804 112.4244 108.395 110.5482 107.2805 107.1623 112.339 109.9001 109.1701 109.99 109.4065 105.8213 112.2019 108.8663 110.0577 108.8448 110.8759 105.7619 114.623 108.9325 108.6158 109.4657 109.2205 105.5941 111.4662 109.9306 109.9274 109.7784 109.7819 105.8001 120.721 122.0275 117.2511 111.7297 109.8243 109.8551 109.7035 109.7173 105.8409 111.0569 111.7823 111.3674 107.4371 107.5001 107.4813 115.715 121.7252 122.5596 111.5858 111.5596 111.1987 107.3676 107.4614 107.4432 121.1058 119.5002 119.3939 118.4826 121.0149 120.5024 120.3196 119.588 120.0924 120.2811 119.5338 120.1851</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="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">37 37 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 17 17 17 18 18 18 2 2 19 19 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 12 12 4 4 10 10 6 6 6 25 25 25 26 26 26 1 1 7 7 7 7 33 33 10 10 34 34 12 12 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">10 10 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 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="95">7 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 10 12 10 12 10 12 27 28 29 27 28 29 27 28 29 11 25 26 11 25 26 11 25 26 1 13 1 13 14 33 14 33 30 31 32 30 31 32 30 31 32 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-178.8019 1.0564 167.7165 -69.4759 46.1709 -68.0212 54.7863 170.4332 50.2499 173.0574 -71.2957 -70.2641 169.1955 53.7049 164.4107 43.8703 -71.6203 47.8826 -72.6578 171.8516 -63.3281 173.6643 59.1181 61.0755 -61.9321 -176.4783 177.6768 54.6692 -59.877 -178.3996 -56.4377 59.6362 58.8435 -179.1946 -63.1207 -56.9892 64.9727 -178.9534 -74.8124 105.4131 45.7404 -134.0341 161.6757 -18.0987 175.7397 -64.284 55.9619 -61.5401 58.4362 178.6821 53.6215 173.5978 -66.1563 -179.7738 58.2556 -57.7643 58.1764 -63.7942 -179.8141 -57.7256 -179.6962 64.2839 0.1541 -179.703 179.939 0.0819 179.7259 -0.254 -0.056 179.964 60.0819 -60.0166 -179.9469 -177.878 62.0235 -57.9069 -62.0069 177.8947 57.9643 -179.9342 0.1196 -0.0856 179.9682 0.0368 -179.9732 -179.9833 0.0068 0.0623 -179.9517 -179.9911 -0.0052 -0.0393 179.9749 179.9708 -0.0151</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">209</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= 8337 LenP2D= 27198.</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= 6.76D-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 7 out of a maximum of 209</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">0.00149 0.00236 0.00260 0.00298 0.00303 0.00370 0.00404 0.00756 0.01504 0.01930 0.01982 0.02024 0.02087 0.02099 0.02099 0.02108 0.02123 0.02133 0.03244 0.03372 0.03452 0.03474 0.03565 0.04084 0.04719 0.04768 0.04803 0.04843 0.04978 0.05106 0.05436 0.05479 0.05490 0.05568 0.05578 0.08402 0.08419 0.08630 0.08920 0.09571 0.12249 0.12263 0.12415 0.12569 0.13071 0.15814 0.15968 0.16000 0.16000 0.16000 0.16000 0.16003 0.16005 0.16015 0.16136 0.16201 0.17512 0.17544 0.21888 0.21958 0.22001 0.22133 0.22516 0.23237 0.23468 0.24551 0.25015 0.25262 0.28242 0.28353 0.29003 0.29253 0.29490 0.29743 0.31091 0.31560 0.32330 0.32541 0.32773 0.32795 0.32817 0.32854 0.32882 0.32939 0.32983 0.33053 0.33589 0.34090 0.34147 0.34173 0.34201 0.34225 0.34749 0.34918 0.35108 0.35237 0.36409 0.40649 0.41684 0.44063 0.45232 0.45968 0.47020 0.47373 0.50013</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.39231536D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00269490 0.00000292 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000150 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="199">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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="199">2.67064 1.86944 2.93227 2.95886 2.94101 2.09769 2.92124 2.09856 2.09536 2.86782 2.09239 2.09193 2.92257 2.09588 2.09340 2.92258 2.09882 2.09599 2.68850 2.67546 2.91778 2.09620 2.09676 2.08950 2.08895 2.08920 2.67199 2.09109 2.09101 2.08952 2.67355 2.07266 2.67023 2.07597 2.66879 2.06934 2.07016 1.92827 1.94241 1.98248 1.88080 1.93063 1.86087 1.85991 1.99797 1.91410 1.89343 1.90741 1.89458 1.85048 1.98837 1.87894 1.90664 1.90614 1.90396 1.87659 2.01714 1.88507 1.90259 1.90182 1.90025 1.84976 1.97121 1.90658 1.92259 1.90516 1.89965 1.85499 2.10818 2.13126 2.04375 1.97232 1.90431 1.90480 1.91308 1.91213 1.85338 1.93071 1.94991 1.94857 1.87493 1.87546 1.88086 2.03484 2.12366 2.12465 1.93689 1.93611 1.94744 1.87745 1.88167 1.88149 2.13080 2.06420 2.08817 2.09000 2.09673 2.09645 2.08649 2.09745 2.09924 2.09067 2.08930 2.10321 -3.09857 0.03452 3.04269 -1.08961 0.92415 -1.04787 1.10302 3.11678 1.00829 -3.12401 -1.11025 -1.17121 2.99546 0.96269 2.89083 0.77432 -1.25846 0.87534 -1.24117 3.00924 -1.05512 3.09344 1.09115 1.14376 -0.99086 -2.99315 -3.12334 1.02523 -0.97706 -3.03658 -0.91289 1.11846 1.09211 -3.06738 -1.03603 -0.91867 1.20502 -3.04682 -1.32778 1.81351 0.77354 -2.36835 2.82004 -0.32185 -3.12680 -1.03893 1.06874 -1.00113 1.08675 -3.08878 1.00887 3.09675 -1.07877 -3.13732 1.01292 -1.00523 1.02137 -1.11157 -3.12972 -0.99632 -3.12927 1.13577 -0.01210 3.13800 3.12978 -0.00331 -3.13682 0.01030 0.00448 -3.13158 1.04240 -1.04367 3.14134 -3.11276 1.08436 -1.01382 -1.08557 3.11154 1.01336 -3.13293 0.00567 -0.00028 3.13832 -0.00205 -3.14008 3.13393 -0.00410 0.00285 3.14093 -3.13575 0.00233 -0.00172 -3.13977 3.13631 -0.00174</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="199">0.00001 0.00001 -0.00002 -0.00003 -0.00008 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00002 0.00002 0.00004 0.00000 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00004 0.00002 0.00000 0.00000 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00002 0.00000 0.00008 -0.00001 -0.00004 -0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00009 0.00001 0.00002 0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="199">0.00014 0.00004 0.00000 0.00007 -0.00009 0.00004 0.00009 -0.00004 -0.00001 0.00007 0.00000 -0.00002 0.00006 -0.00002 -0.00002 0.00005 -0.00002 -0.00002 -0.00004 0.00007 0.00009 -0.00003 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 -0.00004 -0.00005 -0.00002 -0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00011 -0.00008 0.00003 0.00000 -0.00005 0.00004 0.00006 0.00020 -0.00001 -0.00014 0.00001 0.00003 -0.00010 -0.00001 0.00004 -0.00004 -0.00002 0.00007 -0.00005 -0.00013 -0.00001 0.00003 0.00002 0.00008 0.00001 0.00001 0.00004 0.00003 -0.00002 -0.00004 -0.00002 0.00006 -0.00002 -0.00003 0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00006 0.00002 0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00001 -0.00002 0.00008 -0.00003 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00015 -0.00011 -0.00045 -0.00031 -0.00052 -0.00056 -0.00041 -0.00062 -0.00046 -0.00031 -0.00052 0.00057 0.00057 0.00063 0.00062 0.00062 0.00068 0.00055 0.00055 0.00061 0.00071 0.00078 0.00075 0.00059 0.00066 0.00063 0.00064 0.00071 0.00069 0.00129 0.00130 0.00131 0.00116 0.00116 0.00118 0.00126 0.00127 0.00129 0.00009 0.00001 0.00013 0.00004 0.00009 0.00000 -0.00063 -0.00058 -0.00063 -0.00072 -0.00067 -0.00072 -0.00065 -0.00060 -0.00065 0.00020 0.00017 0.00022 0.00016 0.00013 0.00018 0.00022 0.00019 0.00024 -0.00006 -0.00010 0.00003 -0.00001 0.00011 -0.00007 0.00002 -0.00015 0.00002 0.00007 0.00005 0.00004 0.00009 0.00007 -0.00001 0.00004 0.00002 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00007 0.00015 0.00011 0.00000 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00006 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="199">-0.00016 -0.00004 0.00001 -0.00009 -0.00006 -0.00004 -0.00009 0.00010 0.00003 -0.00008 -0.00004 0.00006 -0.00011 0.00003 0.00001 -0.00006 0.00006 0.00000 0.00009 -0.00011 -0.00011 0.00005 0.00004 0.00007 0.00007 0.00011 0.00002 0.00007 0.00009 0.00006 0.00004 0.00005 0.00000 0.00009 0.00005 0.00003 0.00003 -0.00012 -0.00015 -0.00004 0.00019 -0.00012 0.00012 0.00004 0.00001 0.00003 -0.00009 0.00002 -0.00016 0.00021 -0.00005 -0.00005 0.00004 0.00018 -0.00026 0.00016 -0.00008 -0.00005 0.00001 0.00014 -0.00004 0.00004 0.00000 -0.00008 0.00004 -0.00003 0.00001 0.00006 -0.00006 -0.00001 0.00007 -0.00004 0.00001 -0.00002 -0.00001 0.00002 0.00004 -0.00007 -0.00002 0.00011 0.00000 0.00003 -0.00004 -0.00001 0.00010 -0.00009 -0.00002 0.00004 -0.00010 0.00002 0.00002 0.00003 0.00000 -0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00002 0.00003 0.00047 0.00066 -0.00040 -0.00034 -0.00013 -0.00072 -0.00067 -0.00045 -0.00057 -0.00052 -0.00030 0.00177 0.00162 0.00143 0.00204 0.00188 0.00169 0.00199 0.00183 0.00164 0.00134 0.00125 0.00123 0.00100 0.00092 0.00089 0.00110 0.00102 0.00100 -0.00048 -0.00057 -0.00052 -0.00053 -0.00063 -0.00058 -0.00071 -0.00080 -0.00076 -0.00055 -0.00059 -0.00051 -0.00056 -0.00037 -0.00041 0.00263 0.00256 0.00257 0.00261 0.00255 0.00256 0.00271 0.00264 0.00265 -0.00030 -0.00026 -0.00031 -0.00018 -0.00014 -0.00019 -0.00023 -0.00020 -0.00024 0.00021 0.00002 0.00025 0.00006 -0.00006 0.00020 -0.00010 0.00016 -0.00008 -0.00013 -0.00013 -0.00011 -0.00015 -0.00015 -0.00004 -0.00009 -0.00009 -0.00019 -0.00015 0.00001 0.00006 0.00006 0.00008 -0.00020 -0.00018 -0.00005 -0.00001 -0.00010 -0.00006 0.00002 -0.00002 0.00000 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="199">-0.00002 0.00000 0.00000 -0.00002 -0.00015 0.00000 0.00001 0.00006 0.00002 -0.00001 -0.00004 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00005 -0.00004 -0.00002 0.00002 0.00002 0.00004 0.00005 0.00007 0.00003 0.00004 0.00005 0.00004 0.00002 0.00003 0.00001 0.00006 0.00003 0.00002 0.00002 -0.00001 -0.00023 -0.00001 0.00019 -0.00017 0.00016 0.00010 0.00020 0.00001 -0.00023 0.00003 -0.00013 0.00011 -0.00007 0.00000 0.00001 0.00016 -0.00019 0.00011 -0.00020 -0.00006 0.00004 0.00016 0.00004 0.00005 0.00001 -0.00004 0.00007 -0.00005 -0.00003 0.00004 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00005 0.00002 0.00004 -0.00006 0.00002 0.00005 -0.00007 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00005 -0.00004 0.00000 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00032 0.00055 -0.00085 -0.00065 -0.00064 -0.00128 -0.00108 -0.00107 -0.00103 -0.00083 -0.00082 0.00234 0.00218 0.00205 0.00266 0.00251 0.00238 0.00254 0.00239 0.00225 0.00205 0.00203 0.00198 0.00159 0.00157 0.00152 0.00175 0.00173 0.00168 0.00081 0.00073 0.00079 0.00062 0.00054 0.00060 0.00055 0.00047 0.00053 -0.00045 -0.00058 -0.00039 -0.00052 -0.00028 -0.00040 0.00200 0.00199 0.00194 0.00189 0.00188 0.00184 0.00206 0.00205 0.00200 -0.00009 -0.00009 -0.00009 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00016 -0.00008 0.00028 0.00004 0.00005 0.00013 -0.00007 0.00001 -0.00007 -0.00006 -0.00008 -0.00007 -0.00006 -0.00008 -0.00005 -0.00005 -0.00007 -0.00023 -0.00017 0.00002 0.00008 0.00004 0.00001 -0.00004 -0.00008 -0.00005 0.00002 -0.00012 -0.00005 0.00002 -0.00004 0.00006 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="199">2.67062 1.86944 2.93227 2.95884 2.94086 2.09769 2.92125 2.09862 2.09538 2.86780 2.09234 2.09197 2.92252 2.09589 2.09339 2.92258 2.09885 2.09596 2.68855 2.67543 2.91776 2.09622 2.09678 2.08955 2.08900 2.08927 2.67201 2.09112 2.09106 2.08956 2.67358 2.07269 2.67025 2.07603 2.66882 2.06936 2.07017 1.92826 1.94217 1.98247 1.88099 1.93045 1.86103 1.86001 1.99817 1.91412 1.89320 1.90744 1.89444 1.85059 1.98830 1.87894 1.90664 1.90630 1.90377 1.87670 2.01694 1.88500 1.90263 1.90198 1.90029 1.84981 1.97122 1.90654 1.92266 1.90511 1.89961 1.85502 2.10818 2.13123 2.04378 1.97232 1.90431 1.90478 1.91308 1.91215 1.85339 1.93067 1.94990 1.94862 1.87495 1.87549 1.88080 2.03486 2.12371 2.12458 1.93687 1.93613 1.94742 1.87745 1.88168 1.88151 2.13082 2.06417 2.08818 2.09005 2.09669 2.09644 2.08646 2.09746 2.09926 2.09066 2.08930 2.10322 -3.09825 0.03508 3.04183 -1.09026 0.92351 -1.04915 1.10194 3.11570 1.00726 -3.12484 -1.11107 -1.16887 2.99765 0.96474 2.89350 0.77683 -1.25608 0.87788 -1.23879 3.01149 -1.05307 3.09548 1.09313 1.14535 -0.98929 -2.99163 -3.12159 1.02696 -0.97538 -3.03577 -0.91216 1.11925 1.09274 -3.06684 -1.03543 -0.91812 1.20548 -3.04629 -1.32824 1.81293 0.77315 -2.36887 2.81976 -0.32226 -3.12481 -1.03694 1.07068 -0.99924 1.08863 -3.08694 1.01093 3.09880 -1.07677 -3.13741 1.01283 -1.00531 1.02136 -1.11158 -3.12973 -0.99634 -3.12928 1.13576 -0.01194 3.13793 3.13006 -0.00326 -3.13677 0.01044 0.00441 -3.13157 1.04233 -1.04373 3.14126 -3.11283 1.08429 -1.01390 -1.08563 3.11149 1.01330 -3.13316 0.00550 -0.00026 3.13840 -0.00201 -3.14007 3.13389 -0.00417 0.00280 3.14095 -3.13586 0.00228 -0.00170 -3.13982 3.13636 -0.00176</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">0.000087 0.000017 0.008159 0.002695</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">-3.317017e-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 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 11 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">10 37 3 4 5 16 6 17 18 7 19 20 9 21 22 8 23 24 10 12 11 25 26 27 28 29 13 30 31 32 14 33 15 34 15 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="37">1.4132 0.9893 1.5517 1.5658 1.5563 1.1101 1.5459 1.1105 1.1088 1.5176 1.1072 1.107 1.5466 1.1091 1.1078 1.5466 1.1106 1.1091 1.4227 1.4158 1.544 1.1093 1.1096 1.1057 1.1054 1.1056 1.414 1.1066 1.1065 1.1057 1.4148 1.0968 1.413 1.0986 1.4123 1.0951 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</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">10 3 3 3 4 4 5 2 2 2 6 6 17 2 2 2 7 7 19 2 2 2 9 9 21 3 3 3 8 8 23 4 4 10 6 6 6 11 11 25 5 5 5 27 27 28 1 1 7 8 8 8 30 30 31 7 7 14 10 10 15 12 12 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">37 4 5 16 5 16 16 6 17 18 17 18 18 7 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 10 12 12 11 25 26 25 26 26 27 28 29 28 29 29 7 13 13 30 31 32 31 32 32 14 33 33 15 34 34 15 35 35 14 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">110.4815 111.2916 113.5875 107.7619 110.6168 106.6197 106.5647 114.4751 109.6701 108.4855 109.2863 108.5512 106.0249 113.925 107.6553 109.2422 109.2137 109.0887 107.5205 115.5738 108.0065 109.0105 108.9664 108.8764 105.9834 112.9417 109.2391 110.156 109.1574 108.8417 106.2829 120.7897 122.112 117.0983 113.0057 109.109 109.137 109.6113 109.5572 106.1909 110.6215 111.7216 111.6448 107.4258 107.4557 107.7651 116.5877 121.677 121.7334 110.9758 110.9308 111.5802 107.5702 107.8116 107.8014 122.0858 118.27 119.6434 119.7483 120.134 120.1175 119.5469 120.1753 120.2775 119.7868 119.7081 120.5048</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 =    0.0001|-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 =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">37 37 4 4 4 5 5 5 16 16 16 3 3 3 5 5 5 16 16 16 3 3 3 4 4 4 16 16 16 2 2 2 17 17 17 18 18 18 2 2 19 19 20 20 2 2 2 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 4 4 12 12 4 4 10 10 6 6 6 25 25 25 26 26 26 1 1 7 7 7 7 33 33 10 10 34 34 12 12 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">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 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">10 10 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 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">7 13 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 10 12 10 12 10 12 27 28 29 27 28 29 27 28 29 11 25 26 11 25 26 11 25 26 1 13 1 13 14 33 14 33 30 31 32 30 31 32 30 31 32 15 34 15 34 15 35 15 35 14 36 14 36 13 36 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-177.5347 1.9781 174.333 -62.4299 52.9498 -60.0386 63.1984 178.5781 57.7705 -178.9924 -63.6127 -67.1052 171.6274 55.1578 165.6325 44.3652 -72.1044 50.1535 -71.1139 172.4166 -60.454 177.2413 62.5184 65.5326 -56.7721 -171.4951 -178.954 58.7413 -55.9816 -173.9832 -52.3047 64.083 62.5734 -175.748 -59.3604 -52.6361 69.0425 -174.5699 -76.0764 103.9066 44.3207 -135.6964 161.5762 -18.4409 -179.1525 -59.5261 61.234 -57.3604 62.266 -176.9739 57.8042 177.4306 -61.8092 -179.7549 58.0363 -57.5952 58.5205 -63.6883 -179.3199 -57.085 -179.2937 65.0747 -0.6932 179.7943 179.3231 -0.1895 -179.7266 0.5904 0.2569 -179.4261 59.7251 -59.798 179.9854 -178.3479 62.1291 -58.0876 -62.1988 178.2781 58.0615 -179.5039 0.3246 -0.0161 179.8124 -0.1175 -179.9136 179.5612 -0.2348 0.1635 179.9622 -179.665 0.1336 -0.0988 -179.8958 179.697</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.918443"
                                 y3="1.275195"
                                 z3="-1.583797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.868888"
                                 y3="1.109914"
                                 z3="-0.082873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.672807"
                                 y3="-0.115918"
                                 z3="0.392103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.418868"
                                 y3="1.282102"
                                 z3="0.757907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.706187"
                                 y3="2.406876"
                                 z3="-0.063471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.785689"
                                 y3="-0.500084"
                                 z3="-0.591341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.429136"
                                 y3="0.211161"
                                 z3="0.472871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.547766"
                                 y3="-1.746258"
                                 z3="-0.118579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.181309"
                                 y3="2.836499"
                                 z3="1.322107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.18288"
                                 y3="0.228393"
                                 z3="-0.725443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.661103"
                                 y3="-2.130914"
                                 z3="-1.090815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.672157"
                                 y3="-0.834543"
                                 z3="1.366275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.138895"
                                 y3="-0.747026"
                                 z3="-1.027547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.625941"
                                 y3="-1.823147"
                                 z3="1.082573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.353561"
                                 y3="-1.779009"
                                 z3="-0.106747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.552633"
                                 y3="0.935964"
                                 z3="-1.144923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.10308"
                                 y3="0.080409"
                                 z3="1.392276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.984231"
                                 y3="-0.974382"
                                 z3="0.52262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.869897"
                                 y3="2.272355"
                                 z3="0.526426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.167713"
                                 y3="1.310628"
                                 z3="1.835364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.113717"
                                 y3="3.224191"
                                 z3="-0.520563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.585706"
                                 y3="2.270348"
                                 z3="-0.724914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.35598"
                                 y3="-0.682176"
                                 z3="-1.595042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.489825"
                                 y3="0.345849"
                                 z3="-0.713734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.844984"
                                 y3="-2.594296"
                                 z3="-0.001184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.975411"
                                 y3="-1.566642"
                                 z3="0.886982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.830031"
                                 y3="3.717118"
                                 z3="1.260247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.342448"
                                 y3="3.092257"
                                 z3="1.978211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.752842"
                                 y3="2.03968"
                                 z3="1.81345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.396014"
                                 y3="-1.325598"
                                 z3="-1.201177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.265742"
                                 y3="-2.352003"
                                 z3="-2.088717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.198276"
                                 y3="-3.021132"
                                 z3="-0.745775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.111895"
                                 y3="-0.883891"
                                 z3="2.300148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.702669"
                                 y3="-0.709132"
                                 z3="-1.953231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.795541"
                                 y3="-2.626059"
                                 z3="1.796013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.093275"
                                 y3="-2.547951"
                                 z3="-0.324981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.488998"
                                 y3="1.239322"
                                 z3="-2.38892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,5,6,14,15,3,12,13,4,2,7,10,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3/rA:37OCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s5;s1s7;s8;s7;s10;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.170064 0.000000 4.328562 1.540958 0.000000 2.780710 1.547538 2.542317 0.000000 4.090237 1.543877 2.563816 2.540795 0.000000 5.124982 2.554361 1.534031 3.907153 3.145535 0.000000 2.366743 2.529332 3.120185 1.499600 3.865110 4.404903 0.000000 6.415254 3.916041 2.536587 5.066890 4.543454 1.535322 5.380600 0.000000 5.262121 2.584089 3.136917 3.081459 1.526481 3.893500 4.544108 4.994441 0.000000 1.379309 3.240874 4.029117 2.534239 4.506533 5.023479 1.415762 6.091620 5.480951 0.000000 7.425297 5.089185 3.897328 6.393165 5.511670 2.535007 6.709802 1.527325 6.053657 7.248443 0.000000 3.635186 3.512528 3.557277 2.533975 4.895322 4.880217 1.396684 5.503055 5.322377 2.401240 6.915783 0.000000 2.426581 4.516964 5.056301 3.834547 5.861003 5.945751 2.468330 6.821739 6.831332 1.398812 7.922065 2.808801 0.000000 4.148470 4.709028 4.676603 3.823500 6.162292 5.817063 2.437722 6.289939 6.699204 2.770206 7.610476 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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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                  <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">1.13225 0.85949 0.94440 0.89364 1.23399 1.17940 1.06115 0.44933 0.41547 0.26550 1.17434 0.81405 0.72275 0.57912 0.85182 0.86193 0.89562 -0.00326 -0.00844 0.10323 1.17427 0.81414 0.72125 0.64257 0.88840 0.89365 0.88590 0.10892 0.15486 0.14783 1.17423 0.81408 0.71866 0.72376 0.87530 0.90028 0.91268 0.10336 0.18399 0.20390 1.17429 0.81422 0.72290 0.63792 0.90484 0.88315 0.87320 0.16870 0.13121 0.11782 1.17429 0.81421 0.72491 0.60619 0.88965 0.88493 0.88735 0.11759 0.11933 0.15037 1.17433 0.81388 0.75431 0.36610 0.84735 0.88578 0.87840 0.02566 -0.02253 -0.13058 1.17429 0.81427 0.72457 0.60136 0.88471 0.88626 0.88932 0.10393 0.13544 0.14360 1.17421 0.81437 0.72537 0.67671 0.91915 0.91904 0.88611 0.23147 0.23422 0.15153 1.17440 0.81381 0.77260 0.34015 0.89244 0.80582 0.85501 0.09610 0.06983 0.04982 1.17423 0.81433 0.72654 0.67296 0.89804 0.91926 0.90134 0.18500 0.22818 0.19303 1.17437 0.81400 0.75346 0.53243 0.84930 0.87384 0.90276 0.19669 0.10267 0.21841 1.17428 0.81409 0.74373 0.52771 0.86358 0.88458 0.90980 0.19037 0.12807 0.19561 1.17435 0.81415 0.75096 0.50888 0.84779 0.88848 0.89671 0.11614 0.16911 0.09853 1.17438 0.81413 0.75518 0.51227 0.85426 0.87931 0.88698 0.17976 0.13440 0.02177 0.51187 0.25050 0.51606 0.29833 0.51509 0.26375 0.50891 0.27274 0.51503 0.26806 0.51486 0.27852 0.51641 0.28342 0.51472 0.29373 0.51620 0.28687 0.51481 0.28751 0.51528 0.28916 0.51506 0.26859 0.51748 0.25027 0.51610 0.26375 0.51527 0.27201 0.51526 0.27124 0.51591 0.26701 0.51973 0.23427 0.51914 0.25854 0.51996 0.25296 0.51932 0.25358 0.48485 0.16029</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9372 -0.2346 -1.1523</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5037</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-90.2744 -93.6964 -86.2455</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3448 7.8846 -2.3852</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2023 -3.6243 3.8266 2.3448 7.8846 -2.3852</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-84.3349 -2.3953 -17.1100 -31.1844 -4.1884 -27.7259 -43.9211 2.5007 3.2944 4.9975</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3884.5295 -1551.2614 -581.7176 4.1924 160.9241 -33.6967 -94.1038 94.8621 -109.3375 -867.9272 -703.7935 -360.7087 -54.4639 7.5972 -33.3354</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="-2.043487"
                                 y3="1.290462"
                                 z3="-1.627524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.862062"
                                 y3="1.125017"
                                 z3="-0.120924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.647911"
                                 y3="-0.137042"
                                 z3="0.323371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.450534"
                                 y3="1.300805"
                                 z3="0.714421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.710115"
                                 y3="2.429613"
                                 z3="-0.090071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.886111"
                                 y3="-0.458939"
                                 z3="-0.544335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.488667"
                                 y3="0.222635"
                                 z3="0.463644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.556031"
                                 y3="-1.800211"
                                 z3="-0.164784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.278532"
                                 y3="2.82382"
                                 z3="1.293164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.274205"
                                 y3="0.229828"
                                 z3="-0.722496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.796529"
                                 y3="-2.120296"
                                 z3="-1.026592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.721296"
                                 y3="-0.826978"
                                 z3="1.384877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.243808"
                                 y3="-0.766989"
                                 z3="-0.978416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.685301"
                                 y3="-1.83502"
                                 z3="1.147896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.448172"
                                 y3="-1.803617"
                                 z3="-0.040184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.549603"
                                 y3="0.975536"
                                 z3="-1.175551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.960969"
                                 y3="-0.028556"
                                 z3="1.383304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.961116"
                                 y3="-1.007077"
                                 z3="0.294569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.881555"
                                 y3="2.288163"
                                 z3="0.45882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.197812"
                                 y3="1.31638"
                                 z3="1.792077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.078251"
                                 y3="3.258332"
                                 z3="-0.469624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.548529"
                                 y3="2.332045"
                                 z3="-0.80751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.585672"
                                 y3="-0.491173"
                                 z3="-1.613089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.636045"
                                 y3="0.35352"
                                 z3="-0.456481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.813051"
                                 y3="-2.617952"
                                 z3="-0.263488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.844934"
                                 y3="-1.772283"
                                 z3="0.906137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.852113"
                                 y3="3.766612"
                                 z3="1.224181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.475202"
                                 y3="2.978699"
                                 z3="2.036559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.960312"
                                 y3="2.049109"
                                 z3="1.689717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.565917"
                                 y3="-1.331953"
                                 z3="-0.92161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.527699"
                                 y3="-2.184104"
                                 z3="-2.098056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.256547"
                                 y3="-3.082759"
                                 z3="-0.735593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.133016"
                                 y3="-0.845767"
                                 z3="2.31038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.838038"
                                 y3="-0.734202"
                                 z3="-1.9018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.84052"
                                 y3="-2.631868"
                                 z3="1.882794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.199992"
                                 y3="-2.575225"
                                 z3="-0.238838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.662049"
                                 y3="1.229534"
                                 z3="-2.397145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,5,6,14,15,3,12,13,4,2,7,10,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3/rA:37OCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s5;s1s7;s8;s7;s10;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.277108 0.000000 4.412503 1.551692 0.000000 2.832369 1.565763 2.573674 0.000000 4.213189 1.556315 2.600485 2.567064 0.000000 5.341783 2.604797 1.545856 3.976728 3.151676 0.000000 2.412689 2.584945 3.160247 1.517584 3.925501 4.540842 0.000000 6.560982 3.976977 2.577857 5.142166 4.615669 1.546564 5.471362 0.000000 5.437044 2.625255 3.178818 3.178414 1.546556 3.810783 4.652532 5.013909 0.000000 1.413242 3.316538 4.075711 2.556853 4.594978 5.209126 1.422691 6.198690 5.614186 0.000000 7.666825 5.179992 3.958470 6.501286 5.577158 2.577280 6.871230 1.544021 6.013806 7.457267 0.000000 3.696204 3.570920 3.599218 2.567452 4.955345 5.008544 1.415795 5.585590 5.416213 2.421481 7.068939 0.000000 2.468850 4.601430 5.101020 3.865728 5.962280 6.152985 2.477784 6.925848 6.967799 1.413956 8.153575 2.811902 0.000000 4.228891 4.791191 4.726488 3.874981 6.248147 5.983132 2.476706 6.377975 6.809223 2.816196 7.796637 1.414783 2.444141 0.000000 3.750482 5.211673 5.373984 4.380947 6.673129 6.495034 2.863424 7.005312 7.482388 2.445127 8.309535 2.442687 1.413026 1.412265 0.000000 2.650958 1.110051 2.165843 2.162884 2.153926 2.813436 2.721831 4.214858 3.535520 2.955542 5.257636 3.868053 4.179142 4.874652 4.999496 0.000000 5.180789 2.191126 1.110511 2.833718 2.876867 2.181034 3.578947 2.842456 2.871415 4.736862 4.268884 3.767833 5.763048 4.990646 5.868217 3.089967 0.000000 4.242732 2.174459 1.108818 2.737764 3.538332 2.170212 2.746309 2.752027 4.172356 3.609939 4.206556 2.901128 4.399946 3.835363 4.493145 2.502269 1.772725 0.000000 2.588113 2.174675 3.506874 1.107243 2.652931 4.769507 2.152909 6.065958 3.311979 2.751677 7.340408 3.356614 4.120661 4.552907 4.855841 2.538183 3.781773 3.779024 0.000000 3.885982 2.195342 2.770600 1.107002 2.902061 4.256896 2.151120 5.256784 2.941695 3.437307 6.685737 2.660977 4.614558 4.066188 4.863784 3.079224 2.576099 2.997348 1.785900 0.000000 3.867622 2.172409 3.532976 2.751556 1.109093 4.134253 4.083567 5.641026 2.176441 4.524903 6.562426 5.288327 5.928092 6.536278 6.804135 2.447235 3.875070 4.334908 2.375726 3.242654 0.000000 4.779532 2.184602 2.861188 3.517685 1.107780 2.823618 4.729101 4.301592 2.174298 5.261682 4.992478 5.746077 6.571483 6.970008 7.324815 2.443619 3.273734 3.858004 3.656636 3.915586 1.770280 0.000000 4.960197 2.794541 2.180524 4.224576 3.408399 1.110648 4.628453 2.180084 4.419256 4.993136 2.808185 5.258379 5.870411 6.100173 6.372112 2.547205 3.095584 2.558222 4.902977 4.755017 4.199836 2.936137 0.000000 5.874205 2.898755 2.191231 4.355282 2.855455 1.109148 5.208304 2.174866 3.317602 5.917526 2.791328 5.786646 6.990017 6.879181 7.417052 3.229564 2.517274 3.093629 4.998932 4.547699 3.870454 2.284836 1.776100 0.000000 6.381399 4.223328 2.803011 5.192682 5.169570 2.178428 5.205999 1.109263 5.685223 5.848137 2.182699 5.146358 6.373596 5.730345 6.317904 4.343755 3.184798 2.517142 6.183996 5.363731 6.130476 4.986823 2.529093 3.089370 0.000000 7.104461 4.283308 2.800097 5.285043 4.817242 2.179010 5.711637 1.109557 4.871096 6.641141 2.182220 5.666191 7.403542 6.535010 7.354312 4.768977 2.611052 3.045647 6.247161 5.164158 5.903757 4.632792 3.094105 2.533653 1.774250 0.000000 6.183077 3.570383 4.183309 4.153015 2.195218 4.580840 5.655136 5.780505 1.105717 6.525145 6.595636 6.484055 7.909818 7.876995 8.504096 4.341701 3.901636 5.218061 4.088014 3.953250 2.504777 2.505577 5.123459 3.884375 6.555711 5.636152 0.000000 5.353207 2.909778 3.559871 2.876080 2.208899 4.524272 4.342173 5.658068 1.105424 5.406174 6.812771 5.012531 6.737159 6.424281 7.170984 3.897056 3.115493 4.380094 2.918972 2.371086 2.552786 3.107881 5.156849 4.216166 6.196979 5.428196 1.782316 0.000000 6.051251 2.921476 2.892845 3.625608 2.208036 3.359583 4.963132 4.314083 1.105557 6.043900 5.304145 5.502932 7.317134 6.874080 7.674941 3.895361 2.325783 3.909411 4.041311 3.243628 3.109200 2.546716 4.183529 2.817410 5.061438 3.999949 1.782764 1.786054 0.000000 8.079505 5.366940 4.281186 6.767990 5.450508 2.843562 7.355462 2.198110 5.743045 7.996643 1.106555 7.660180 8.828005 8.521650 9.069353 5.527421 4.472931 4.773764 7.522015 6.899154 6.435382 4.747897 3.172839 2.604144 3.108889 2.548790 6.161535 6.638255 5.003976 0.000000 7.448121 5.319419 4.283334 6.696075 5.766903 2.843423 6.967880 2.197511 6.452785 7.347457 1.106516 7.281659 7.978605 7.917413 8.245855 5.163292 4.832634 4.453152 7.469860 7.051026 6.646096 5.096884 2.621578 3.151087 2.548310 3.108205 7.018252 7.284731 5.892708 1.785520 0.000000 8.556349 6.115120 4.777123 7.340909 6.586359 3.541183 7.606688 2.205109 6.918967 8.227127 1.105727 7.633822 8.813501 8.256956 8.825640 6.230460 4.967767 4.880616 8.243162 7.449267 7.598574 6.054638 3.823596 3.809454 2.531719 2.530865 7.519036 7.663202 6.122980 1.787634 1.787486 0.000000 4.571600 3.711545 3.490566 2.760551 4.957184 4.944938 2.162962 5.387445 5.112656 3.414316 6.922377 1.096806 3.908687 2.177057 3.435487 4.277858 3.331673 2.911168 3.648702 2.412079 5.427868 5.776980 5.417378 5.642494 5.033574 5.254552 6.191536 4.637274 5.051818 7.453712 7.298571 7.423516 0.000000 2.719357 5.359026 5.950095 4.739309 6.638832 6.865323 3.468488 7.669803 7.764003 2.183045 8.788800 3.910429 1.098555 3.441112 2.182032 4.764666 6.702114 5.284921 4.842315 5.576814 6.493178 7.168513 6.434786 7.689864 7.104194 8.245617 8.647959 7.584644 8.177003 9.473777 8.492720 9.465054 5.007200 0.000000 5.323746 5.642534 5.366747 4.747952 7.086541 6.588389 3.462611 6.767577 7.504458 3.911208 8.188452 2.181332 3.439031 1.095050 2.180157 5.818915 5.484617 4.428865 5.483790 4.751925 7.455541 7.805127 6.800539 7.505374 6.047279 6.810877 8.589551 7.080081 7.456439 8.956709 8.386794 8.521840 2.507699 4.349636 0.000000 4.639235 6.271371 6.360722 5.476381 7.745961 7.401679 3.958887 7.795000 8.571347 3.436700 9.042395 3.440457 2.175082 2.182939 1.095480 6.003665 6.861072 5.420392 5.928853 5.940256 7.870420 8.363445 7.230289 8.368296 7.013216 8.165569 9.596432 8.260225 8.739207 9.868377 8.932091 9.483168 4.346939 2.507154 2.520455 0.000000 0.989266 4.196602 5.276788 3.818078 5.087101 6.088179 3.251889 7.268240 6.369416 1.988538 8.290366 4.406580 2.517407 4.686080 3.920875 3.445507 6.103023 5.037369 3.528086 4.861027 4.671317 5.558110 5.578007 6.648275 7.023700 7.890717 7.068008 6.311430 6.998935 8.742874 7.964600 9.168467 5.367086 2.341917 5.767161 4.636782 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7180582 0.3146396 0.2609131</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= 192 192 193 193 193 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="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= 8296 LenP2D= 26991.</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= 7.21D-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= 191 192 192 192 192 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">-620.667887811178</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.788921495476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121033684298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.047925215509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.259003720033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.049713705968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001788490459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057004089620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007290383651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057484487052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000480397433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057499754991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015267938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057502706831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002951840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057585919448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083212617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057586419663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000500215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057586314164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000105499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057586635480</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000321317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057586645092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057586645360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057586645416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.057586645422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-621.057586645</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">6.182404620542e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.439127104103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.202103933563e+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">-3.68704245e-01 -9.23025505e-02 -4.53355826e-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">0.003785848 0.018962622 -0.015896322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001879686 0.001346333 -0.005674310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003874296 0.000331672 -0.003650933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003868756 0.011526303 0.000584292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001890571 0.001548086 -0.010226895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000496268 -0.001647237 0.004624639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001248052 0.003036203 0.002113390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582412 -0.000322928 -0.000521067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001963035 0.001454355 0.003155844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001964490 -0.003321249 0.005884947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003565722 -0.004514111 0.000628424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000230310 -0.004177128 0.005255914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000636435 -0.001548315 0.002179883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000223514 -0.007923829 0.009239773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008611915 -0.007812166 -0.003881158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001980104 0.000814636 0.007348607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001230602 -0.000130771 0.001430626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000499119 -0.000530100 -0.001216452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002096832 -0.001710757 -0.001202659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038422 -0.003310861 -0.000002323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000983023 -0.000009863 0.000092410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000192265 0.001059778 0.000401635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001556488 -0.001177643 -0.001120705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002012013 -0.000697749 0.000543606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001454009 -0.000055123 -0.000359410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000220864 0.001258219 0.000984522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003701017 0.005319304 -0.000221087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004955359 0.001754562 0.003840155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003680959 -0.002944021 0.002841986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004109943 0.005620607 -0.000230480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003291567 -0.001085529 -0.005958866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004138286 -0.005829702 0.001476396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002296663 0.001141446 0.003441751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004480849 0.000894633 -0.007835852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001293251 -0.004296280 0.003265665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003132066 -0.003309524 -0.000705235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000521848 0.000286128 -0.000630712</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018962622</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004202354</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">-621.063035096366</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.063067278054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032181687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.063067206417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.063067332566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000126149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.063067345942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.063067347031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.063067347093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.063067347088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-621.063067347</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">6.176503320005e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.412095191865e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.188937213014e+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>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="194">-18.791198 -9.962545 -9.907676 -9.906852 -9.905639 -9.900288 -9.897896 -9.886910 -9.885042 -9.881206 -9.879552 -9.877464 -9.873929 -9.873896 -9.873369 -0.967293 -0.773298 -0.730939 -0.700231 -0.683331 -0.667198 -0.645646 -0.621544 -0.574929 -0.563103 -0.548755 -0.525047 -0.506441 -0.486673 -0.471310 -0.434128 -0.421445 -0.411166 -0.393085 -0.387180 -0.382393 -0.375906 -0.356970 -0.353088 -0.350753 -0.340920 -0.332693 -0.326120 -0.324451 -0.314997 -0.304881 -0.301603 -0.290189 -0.288281 -0.281679 -0.279314 -0.269020 -0.259906 -0.255327 -0.252508 -0.216644 -0.191787 -0.034046 -0.023164 0.032325 0.081898 0.091719 0.093990 0.100768 0.103313 0.115438 0.123735 0.130148 0.135607 0.139284 0.143187 0.149495 0.155018 0.159359 0.162545 0.171876 0.172233 0.176016 0.181072 0.183443 0.186453 0.195308 0.198889 0.203675 0.212611 0.218813 0.219192 0.227816 0.233456 0.243743 0.255305 0.261698 0.267620 0.272358 0.276770 0.282252 0.289206 0.294867 0.300943 0.307196 0.326418 0.331053 0.339177 0.341528 0.344183 0.354264 0.362301 0.366109 0.371714 0.380197 0.383626 0.391305 0.401754 0.403880 0.411073 0.420234 0.430428 0.436632 0.452282 0.455997 0.473204 0.477544 0.486716 0.508096 0.512017 0.517721 0.525754 0.545454 0.552871 0.568021 0.589045 0.612657 0.621895 0.623047 0.654989 0.671664 0.703915 0.716152 0.731390 0.748412 0.765950 0.783257 0.861700 0.871025 0.902040 0.918166 0.930586 0.939483 0.943752 0.955909 0.977490 0.997718 1.023876 1.030576 1.038891 1.045542 1.066362 1.088780 1.097751 1.105814 1.115827 1.124914 1.135803 1.149737 1.168258 1.179532 1.191263 1.205330 1.211903 1.241511 1.269476 1.288059 1.301881 1.355883 1.400979 1.458279 1.480981 1.529533 1.733386 22.328447 22.505063 22.541757 22.565724 22.581502 22.617029 22.645356 22.664325 22.670860 22.681146 22.704473 22.712591 22.716209 22.785249 41.525525</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1625.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 11:26:57 2017</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>
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                     </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>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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">-0.442897 -0.001975 -0.420609 -0.592350 -0.420929 -0.365459 0.401990 -0.356315 -0.721543 0.116721 -0.698544 -0.398638 -0.403024 -0.260886 -0.214962 0.234239 0.184445 0.212191 0.217724 0.208188 0.200068 0.207351 0.186511 0.196606 0.195844 0.193071 0.212283 0.225922 0.219862 0.208651 0.209674 0.214142 0.236643 0.212628 0.224764 0.225386 0.353226</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">-3.88920338e-01 -1.44189199e-01 -3.94853704e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9885 -0.3665 -1.0036</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4556</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7753 7.8170 -2.2382</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.5187 -3.7095 3.1908 2.7753 7.8170 -2.2382</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-85.0857 -2.5306 -15.9930 -29.4724 -6.6516 -29.9289 -42.4879 1.4416 3.7907 5.8140</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4075.9090 -1564.6951 -573.4878 5.2623 182.1290 -34.1101 -79.9580 98.5942 -95.1124 -899.8491 -732.6674 -363.7410 -51.4141 5.9677 -34.5130</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-621.0630673</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.254E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.153E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.3856087,-2.757919,2.3723103,2.0633724,5.8117741,-1.6640122</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3889203 -0.1441892 -0.3948537</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="-2.04348729"
                        y3="1.29046247"
                        z3="-1.62752433">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000024555 -0.000001023 0.000002327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004196 0.000000971 -0.000036412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015074 0.000044602 0.000022863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000016437 0.000069442 -0.000002959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000026235 0.000015877 -0.000020438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000034098 0.000009962 0.000011903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004781 -0.000061837 0.000055449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000000028 0.000002905 0.000002883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000019667 -0.000037185 -0.000007652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000027945 0.000019020 -0.000037292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000131 0.000006764 -0.000003873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005337 0.000014124 -0.000041891</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000038279 -0.000032162 0.000076496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000012001 -0.000015619 0.000026024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009416 -0.000007606 -0.000015646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013551 0.000017217 -0.000011737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000027927 0.000022024 0.000024201</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000009531 -0.000026032 -0.000013509</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001173 -0.000026877 0.000023722</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000027454 -0.000005600 0.000001041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000016959 -0.000008552 0.000003229</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013887 -0.000004501 -0.000015267</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,5,6,14,15,3,12,13,4,2,7,10,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3/rA:37OCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s5;s1s7;s8;s7;s10;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s1;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000200241</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">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="-2.04349"
                        y3="1.29046"
                        z3="-1.62752"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.86206"
                        y3="1.12502"
                        z3="-0.12092"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.64791"
                        y3="-0.13704"
                        z3="0.32337"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.45053"
                        y3="1.3008"
                        z3="0.71442"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.71012"
                        y3="2.42961"
                        z3="-0.09007"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.88611"
                        y3="-0.45894"
                        z3="-0.54434"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.48867"
                        y3="0.22264"
                        z3="0.46364"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.55603"
                        y3="-1.80021"
                        z3="-0.16478"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.27853"
                        y3="2.82382"
                        z3="1.29316"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.27421"
                        y3="0.22983"
                        z3="-0.7225"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.79653"
                        y3="-2.1203"
                        z3="-1.02659"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7213"
                        y3="-0.82698"
                        z3="1.38488"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.24381"
                        y3="-0.76699"
                        z3="-0.97842"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6853"
                        y3="-1.83502"
                        z3="1.1479"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.44817"
                        y3="-1.80362"
                        z3="-0.04018"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.5496"
                        y3="0.97554"
                        z3="-1.17555"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.96097"
                        y3="-0.02856"
                        z3="1.3833"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.96112"
                        y3="-1.00708"
                        z3="0.29457"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.88156"
                        y3="2.28816"
                        z3="0.45882"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.19781"
                        y3="1.31638"
                        z3="1.79208"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.07825"
                        y3="3.25833"
                        z3="-0.46962"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.54853"
                        y3="2.33204"
                        z3="-0.80751"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.58567"
                        y3="-0.49117"
                        z3="-1.61309"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.63605"
                        y3="0.35352"
                        z3="-0.45648"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.81305"
                        y3="-2.61795"
                        z3="-0.26349"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.84493"
                        y3="-1.77228"
                        z3="0.90614"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.85211"
                        y3="3.76661"
                        z3="1.22418"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.4752"
                        y3="2.9787"
                        z3="2.03656"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.96031"
                        y3="2.04911"
                        z3="1.68972"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.56592"
                        y3="-1.33195"
                        z3="-0.92161"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.5277"
                        y3="-2.1841"
                        z3="-2.09806"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.25655"
                        y3="-3.08276"
                        z3="-0.73559"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.13302"
                        y3="-0.84577"
                        z3="2.31038"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.83804"
                        y3="-0.7342"
                        z3="-1.9018"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.84052"
                        y3="-2.63187"
                        z3="1.88279"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.19999"
                        y3="-2.57523"
                        z3="-0.23884"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.66205"
                        y3="1.22953"
                        z3="-2.39715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <formula concise="C 14 H 22 O 1"/>
               <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/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,5,6,14,15,3,12,13,4,2,7,10,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3/rA:37OCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s5;s1s7;s8;s7;s10;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s1;/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-24864.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=000200241-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">000200241</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">0.000560 0.000119 0.111786 0.028468</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.210812e-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">984.4445925909</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="-2.043487"
                                 y3="1.290462"
                                 z3="-1.627524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.862062"
                                 y3="1.125017"
                                 z3="-0.120924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.647911"
                                 y3="-0.137042"
                                 z3="0.323371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.450534"
                                 y3="1.300805"
                                 z3="0.714421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.710115"
                                 y3="2.429613"
                                 z3="-0.090071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.886111"
                                 y3="-0.458939"
                                 z3="-0.544335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.488667"
                                 y3="0.222635"
                                 z3="0.463644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.556031"
                                 y3="-1.800211"
                                 z3="-0.164784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.278532"
                                 y3="2.82382"
                                 z3="1.293164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.274205"
                                 y3="0.229828"
                                 z3="-0.722496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.796529"
                                 y3="-2.120296"
                                 z3="-1.026592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.721296"
                                 y3="-0.826978"
                                 z3="1.384877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.243808"
                                 y3="-0.766989"
                                 z3="-0.978416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.685301"
                                 y3="-1.83502"
                                 z3="1.147896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.448172"
                                 y3="-1.803617"
                                 z3="-0.040184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.549603"
                                 y3="0.975536"
                                 z3="-1.175551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.960969"
                                 y3="-0.028556"
                                 z3="1.383304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.961116"
                                 y3="-1.007077"
                                 z3="0.294569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.881555"
                                 y3="2.288163"
                                 z3="0.45882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.197812"
                                 y3="1.31638"
                                 z3="1.792077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.078251"
                                 y3="3.258332"
                                 z3="-0.469624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.548529"
                                 y3="2.332045"
                                 z3="-0.80751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.585672"
                                 y3="-0.491173"
                                 z3="-1.613089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.636045"
                                 y3="0.35352"
                                 z3="-0.456481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.813051"
                                 y3="-2.617952"
                                 z3="-0.263488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.844934"
                                 y3="-1.772283"
                                 z3="0.906137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.852113"
                                 y3="3.766612"
                                 z3="1.224181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.475202"
                                 y3="2.978699"
                                 z3="2.036559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.960312"
                                 y3="2.049109"
                                 z3="1.689717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.565917"
                                 y3="-1.331953"
                                 z3="-0.92161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.527699"
                                 y3="-2.184104"
                                 z3="-2.098056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.256547"
                                 y3="-3.082759"
                                 z3="-0.735593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.133016"
                                 y3="-0.845767"
                                 z3="2.31038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.838038"
                                 y3="-0.734202"
                                 z3="-1.9018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.84052"
                                 y3="-2.631868"
                                 z3="1.882794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.199992"
                                 y3="-2.575225"
                                 z3="-0.238838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.662049"
                                 y3="1.229534"
                                 z3="-2.397145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,5,6,14,15,3,12,13,4,2,7,10,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3/rA:37OCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s5;s1s7;s8;s7;s10;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 3.277107 0.000000 4.412502 1.551693 0.000000 2.832369 1.565762 2.573674 0.000000 4.213188 1.556315 2.600485 2.567064 0.000000 5.341782 2.604797 1.545856 3.976728 3.151675 0.000000 2.412688 2.584945 3.160248 1.517584 3.925501 4.540842 0.000000 6.560981 3.976978 2.577857 5.142165 4.615669 1.546565 5.471362 0.000000 5.437045 2.625255 3.178818 3.178415 1.546556 3.810782 4.652532 5.013909 0.000000 1.413241 3.316538 4.075712 2.556853 4.594978 5.209127 1.422691 6.198690 5.614187 0.000000 7.666825 5.179992 3.958471 6.501287 5.577158 2.577281 6.871231 1.544022 6.013806 7.457267 0.000000 3.696203 3.570919 3.599217 2.567452 4.955344 5.008544 1.415794 5.585590 5.416213 2.421481 7.068939 0.000000 2.468849 4.601429 5.101019 3.865727 5.962279 6.152985 2.477784 6.925847 6.967799 1.413955 8.153575 2.811902 0.000000 4.228891 4.791191 4.726489 3.874982 6.248147 5.983133 2.476707 6.377975 6.809224 2.816197 7.796638 1.414784 2.444141 0.000000 3.750482 5.211673 5.373984 4.380947 6.673129 6.495034 2.863424 7.005312 7.482388 2.445127 8.309536 2.442688 1.413026 1.412265 0.000000 2.650957 1.110051 2.165843 2.162884 2.153925 2.813436 2.721831 4.214858 3.535520 2.955542 5.257637 3.868053 4.179141 4.874652 4.999495 0.000000 5.180788 2.191125 1.110510 2.833717 2.876866 2.181034 3.578947 2.842457 2.871414 4.736861 4.268885 3.767832 5.763047 4.990647 5.868217 3.089967 0.000000 4.242731 2.174459 1.108818 2.737764 3.538331 2.170212 2.746309 2.752027 4.172355 3.609939 4.206556 2.901128 4.399945 3.835364 4.493145 2.502269 1.772725 0.000000 2.588112 2.174675 3.506874 1.107243 2.652931 4.769507 2.152908 6.065959 3.311979 2.751677 7.340409 3.356613 4.120660 4.552907 4.855841 2.538183 3.781772 3.779024 0.000000 3.885982 2.195342 2.770600 1.107002 2.902060 4.256896 2.151120 5.256784 2.941695 3.437307 6.685737 2.660977 4.614558 4.066189 4.863785 3.079224 2.576099 2.997348 1.785901 0.000000 3.867621 2.172409 3.532976 2.751556 1.109093 4.134252 4.083566 5.641026 2.176441 4.524902 6.562427 5.288326 5.928092 6.536278 6.804135 2.447235 3.875070 4.334908 2.375726 3.242654 0.000000 4.779532 2.184602 2.861188 3.517685 1.107780 2.823617 4.729101 4.301592 2.174298 5.261683 4.992478 5.746076 6.571483 6.970009 7.324815 2.443619 3.273733 3.858004 3.656637 3.915586 1.770280 0.000000 4.960196 2.794541 2.180523 4.224575 3.408398 1.110647 4.628453 2.180084 4.419256 4.993136 2.808186 5.258378 5.870411 6.100174 6.372112 2.547205 3.095584 2.558222 4.902977 4.755017 4.199835 2.936136 0.000000 5.874205 2.898756 2.191232 4.355283 2.855455 1.109148 5.208304 2.174867 3.317602 5.917526 2.791329 5.786646 6.990017 6.879182 7.417053 3.229565 2.517274 3.093630 4.998933 4.547700 3.870454 2.284836 1.776100 0.000000 6.381399 4.223328 2.803011 5.192682 5.169570 2.178428 5.206000 1.109262 5.685223 5.848138 2.182699 5.146358 6.373596 5.730346 6.317905 4.343755 3.184798 2.517143 6.183996 5.363731 6.130476 4.986823 2.529093 3.089371 0.000000 7.104460 4.283308 2.800096 5.285042 4.817241 2.179010 5.711637 1.109557 4.871095 6.641141 2.182221 5.666190 7.403541 6.535010 7.354312 4.768977 2.611053 3.045646 6.247160 5.164158 5.903756 4.632792 3.094105 2.533654 1.774249 0.000000 6.183077 3.570383 4.183309 4.153015 2.195218 4.580839 5.655136 5.780505 1.105717 6.525146 6.595636 6.484054 7.909818 7.876995 8.504097 4.341701 3.901635 5.218060 4.088015 3.953250 2.504778 2.505577 5.123458 3.884375 6.555711 5.636151 0.000000 5.353207 2.909778 3.559871 2.876080 2.208899 4.524272 4.342173 5.658069 1.105424 5.406175 6.812772 5.012531 6.737159 6.424282 7.170985 3.897056 3.115493 4.380094 2.918973 2.371087 2.552786 3.107880 5.156848 4.216166 6.196980 5.428196 1.782316 0.000000 6.051251 2.921476 2.892845 3.625608 2.208036 3.359583 4.963132 4.314084 1.105557 6.043900 5.304146 5.502932 7.317134 6.874080 7.674941 3.895361 2.325783 3.909411 4.041311 3.243627 3.109200 2.546716 4.183529 2.817411 5.061438 3.999949 1.782764 1.786054 0.000000 8.079505 5.366941 4.281187 6.767990 5.450509 2.843563 7.355462 2.198111 5.743046 7.996644 1.106555 7.660180 8.828005 8.521651 9.069354 5.527422 4.472932 4.773765 7.522016 6.899155 6.435383 4.747897 3.172840 2.604145 3.108889 2.548790 6.161535 6.638255 5.003977 0.000000 7.448120 5.319420 4.283334 6.696075 5.766903 2.843423 6.967881 2.197511 6.452785 7.347457 1.106515 7.281659 7.978604 7.917413 8.245855 5.163292 4.832635 4.453152 7.469860 7.051027 6.646096 5.096884 2.621579 3.151087 2.548310 3.108205 7.018252 7.284732 5.892709 1.785520 0.000000 8.556348 6.115120 4.777123 7.340909 6.586359 3.541183 7.606689 2.205109 6.918967 8.227128 1.105727 7.633822 8.813500 8.256957 8.825641 6.230461 4.967768 4.880616 8.243162 7.449267 7.598574 6.054638 3.823597 3.809455 2.531719 2.530865 7.519036 7.663202 6.122981 1.787634 1.787486 0.000000 4.571599 3.711545 3.490566 2.760550 4.957184 4.944938 2.162962 5.387445 5.112657 3.414316 6.922377 1.096805 3.908686 2.177057 3.435488 4.277858 3.331673 2.911169 3.648702 2.412079 5.427868 5.776980 5.417378 5.642495 5.033575 5.254552 6.191536 4.637275 5.051818 7.453713 7.298572 7.423517 0.000000 2.719357 5.359026 5.950094 4.739309 6.638832 6.865323 3.468488 7.669802 7.764003 2.183045 8.788799 3.910428 1.098555 3.441112 2.182031 4.764665 6.702114 5.284920 4.842314 5.576814 6.493177 7.168513 6.434786 7.689864 7.104193 8.245616 8.647960 7.584644 8.177003 9.473777 8.492720 9.465053 5.007200 0.000000 5.323746 5.642533 5.366747 4.747952 7.086541 6.588390 3.462612 6.767577 7.504458 3.911209 8.188452 2.181333 3.439031 1.095050 2.180157 5.818915 5.484617 4.428864 5.483790 4.751926 7.455541 7.805128 6.800539 7.505374 6.047279 6.810877 8.589551 7.080082 7.456439 8.956709 8.386794 8.521839 2.507699 4.349636 0.000000 4.639235 6.271370 6.360722 5.476381 7.745960 7.401679 3.958887 7.795000 8.571347 3.436699 9.042395 3.440458 2.175082 2.182939 1.095480 6.003665 6.861072 5.420392 5.928853 5.940257 7.870419 8.363446 7.230289 8.368297 7.013216 8.165569 9.596432 8.260226 8.739207 9.868378 8.932091 9.483169 4.346939 2.507154 2.520455 0.000000 0.989266 4.196602 5.276788 3.818078 5.087101 6.088179 3.251889 7.268240 6.369417 1.988538 8.290366 4.406580 2.517407 4.686080 3.920875 3.445507 6.103022 5.037368 3.528086 4.861027 4.671317 5.558111 5.578006 6.648275 7.023700 7.890716 7.068009 6.311431 6.998935 8.742874 7.964600 9.168467 5.367086 2.341917 5.767162 4.636782 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="2.191625"
                                 y3="1.158338"
                                 z3="1.784736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.68613"
                                 y3="1.064249"
                                 z3="0.219776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.416538"
                                 y3="-0.164753"
                                 z3="-0.38339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.628992"
                                 y3="1.386396"
                                 z3="-0.566535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.583951"
                                 y3="2.330842"
                                 z3="0.328298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.652035"
                                 y3="-0.63294"
                                 z3="0.419117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.705145"
                                 y3="0.325536"
                                 z3="-0.426788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.264335"
                                 y3="-1.943887"
                                 z3="-0.127114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.149905"
                                 y3="2.86451"
                                 z3="-1.008389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.47486"
                                 y3="0.221573"
                                 z3="0.765177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.502125"
                                 y3="-2.409663"
                                 z3="0.669711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.990062"
                                 y3="-0.598304"
                                 z3="-1.461107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.479304"
                                 y3="-0.761723"
                                 z3="0.918441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.989588"
                                 y3="-1.590706"
                                 z3="-1.328065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.735687"
                                 y3="-1.671719"
                                 z3="-0.13171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.381338"
                                 y3="0.802769"
                                 z3="1.25464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.720263"
                                 y3="0.056654"
                                 z3="-1.428359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.696758"
                                 y3="-1.005903"
                                 z3="-0.445526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.017947"
                                 y3="2.351934"
                                 z3="-0.189126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.389396"
                                 y3="1.519954"
                                 z3="-1.639014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.989691"
                                 y3="3.131778"
                                 z3="0.813525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.426859"
                                 y3="2.117919"
                                 z3="1.014844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.364002"
                                 y3="-0.780197"
                                 z3="1.481609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.431915"
                                 y3="0.155716"
                                 z3="0.414764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.491333"
                                 y3="-2.739326"
                                 z3="-0.112729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.540647"
                                 y3="-1.800216"
                                 z3="-1.192068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.760629"
                                 y3="3.7705"
                                 z3="-0.838662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.34396"
                                 y3="3.136067"
                                 z3="-1.714556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.795931"
                                 y3="2.117318"
                                 z3="-1.504987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.300288"
                                 y3="-1.643635"
                                 z3="0.645179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.244477"
                                 y3="-2.589749"
                                 z3="1.730636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.920579"
                                 y3="-3.347389"
                                 z3="0.259591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.414621"
                                 y3="-0.529344"
                                 z3="-2.392286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.060171"
                                 y3="-0.816322"
                                 z3="1.849266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.184967"
                                 y3="-2.288664"
                                 z3="-2.148928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.514468"
                                 y3="-2.432879"
                                 z3="-0.012501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.802387"
                                 y3="1.029848"
                                 z3="2.55227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 22 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">184.14919999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H22O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,5,6,14,15,3,12,13,4,2,7,10,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3/rA:37OCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s5;s1s7;s8;s7;s10;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7180582 0.3146396 0.2609131</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= 8296 LenP2D= 26991.</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= 7.21D-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= 193 193 193 193 193 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">-620.694470612921</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-620.807435315556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.112964702635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.051797092962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.244361777406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.054131428022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002334335059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062232593604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008101165583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062729681578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000497087974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062749398691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019717113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062752996993</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003598302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062846226546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000093229553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062846602830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000376285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062846539249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062846842199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000302949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062846848737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062846849038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062846849103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-621.062846849108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</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">-621.062846849</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">6.176514839911e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.412096941961e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.188938018530e+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=182616147.</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= 1.90D+02 6.99D+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= 2.98D+01 1.12D+00.</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= 1.10D-01 3.70D-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= 2.53D-05 4.15D-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= 2.17D-09 3.81D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 7.81D-15 1.00D-09 XBig12= 7.94D-14 2.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 7.81D-15 1.00D-09 XBig12= 8.41D-17 1.78D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</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 151.93 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">165.568 -23.480 149.406 8.718 11.119 140.809</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">243.965 -56.985 252.485 25.683 37.463 275.543</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">PT2280.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Nov  5 11:36:43 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.79119 -9.96254 -9.90767 -9.90685 -9.90563 -9.90029 -9.89790 -9.88687 -9.88501 -9.88118 -9.87953 -9.87743 -9.87390 -9.87388 -9.87336 -0.96729 -0.77330 -0.73092 -0.70021 -0.68333 -0.66720 -0.64564 -0.62153 -0.57492 -0.56310 -0.54875 -0.52504 -0.50644 -0.48667 -0.47130 -0.43412 -0.42144 -0.41116 -0.39307 -0.38717 -0.38238 -0.37588 -0.35696 -0.35308 -0.35075 -0.34091 -0.33269 -0.32611 -0.32444 -0.31499 -0.30488 -0.30160 -0.29018 -0.28827 -0.28167 -0.27931 -0.26902 -0.25990 -0.25533 -0.25251 -0.21664 -0.19179</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="137">-0.03405 -0.02316 0.03233 0.08192 0.09173 0.09400 0.10078 0.10333 0.11545 0.12374 0.13017 0.13562 0.13930 0.14320 0.14950 0.15503 0.15938 0.16256 0.17189 0.17225 0.17603 0.18108 0.18347 0.18646 0.19532 0.19890 0.20368 0.21263 0.21883 0.21920 0.22783 0.23346 0.24375 0.25532 0.26172 0.26765 0.27240 0.27678 0.28226 0.28922 0.29488 0.30096 0.30721 0.32645 0.33110 0.33920 0.34155 0.34420 0.35431 0.36234 0.36613 0.37173 0.38021 0.38364 0.39134 0.40177 0.40392 0.41113 0.42026 0.43045 0.43665 0.45229 0.45603 0.47323 0.47756 0.48673 0.50812 0.51205 0.51778 0.52579 0.54552 0.55292 0.56802 0.58913 0.61268 0.62193 0.62307 0.65502 0.67166 0.70394 0.71624 0.73141 0.74847 0.76599 0.78329 0.86173 0.87104 0.90204 0.91817 0.93059 0.93949 0.94377 0.95592 0.97750 0.99775 1.02390 1.03055 1.03889 1.04555 1.06637 1.08879 1.09776 1.10582 1.11584 1.12492 1.13583 1.14975 1.16826 1.17956 1.19126 1.20534 1.21190 1.24152 1.26947 1.28806 1.30189 1.35588 1.40099 1.45829 1.48099 1.52956 1.73342 22.32845 22.50509 22.54177 22.56574 22.58151 22.61705 22.64538 22.66433 22.67087 22.68117 22.70450 22.71262 22.71623 22.78525 41.52553</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">-0.442935 -0.000938 -0.420976 -0.591864 -0.421240 -0.364981 0.401901 -0.356188 -0.721636 0.116870 -0.698632 -0.398799 -0.403143 -0.260854 -0.214968 0.233985 0.184410 0.212154 0.217588 0.207999 0.200084 0.207353 0.186349 0.196474 0.195771 0.192994 0.212308 0.225915 0.219886 0.208644 0.209663 0.214162 0.236668 0.212657 0.224750 0.225368 0.353200</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">-0.089735 0.233048 -0.024411 -0.166276 -0.013803 0.017841 0.401901 0.032576 -0.063528 0.116870 -0.066162 -0.162131 -0.190486 -0.036103 0.010400</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">3.89267007e-01 -1.75452539e-01 3.81781524e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65568300e+02 -2.34802196e+01 1.49406450e+02 8.71787315e+00 1.11187685e+01 1.40809473e+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">-24.1690 -14.2563 -0.0004 0.0004 0.0006 12.7735 22.1515 28.2610 42.9389</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">21.6397 28.0996 42.4863 63.7546 69.7419 95.2916 115.2734 138.8583 170.2319 204.2339 226.4447 247.3442 259.5039 296.4633 302.9188 320.2522 360.7946 384.6162 433.0072 442.8701 479.1235 510.9152 536.5097 556.7535 608.3242 715.9793 725.7456 749.9897 752.0490 761.3388 787.3163 818.8375 832.1458 851.1181 877.0385 890.0030 928.1083 929.8548 962.2270 969.8105 988.0678 1021.1857 1031.6879 1039.2644 1064.9657 1070.6566 1084.0951 1107.3744 1127.6818 1148.3937 1155.6298 1170.2452 1189.7361 1212.9938 1216.2714 1238.2075 1253.6405 1262.4300 1268.8235 1283.9520 1289.9840 1303.7754 1319.4082 1332.0290 1340.2133 1349.6251 1361.7780 1388.1753 1388.3021 1395.0779 1435.8428 1461.3999 1462.9777 1467.2398 1475.8657 1476.2446 1477.4801 1484.9075 1486.2246 1491.9498 1494.1365 1601.0750 1614.3775 2951.9534 2957.3873 2965.7541 2968.1952 2971.0201 2975.0864 2981.1313 2985.0588 2992.3382 3011.1634 3019.3822 3033.3376 3042.8357 3067.2283 3068.3211 3069.8991 3071.8410 3107.4907 3122.6553 3140.8491 3163.9603 3579.0562</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">4.0196 2.5078 3.5560 1.8534 3.1773 2.8537 2.8924 2.3957 3.4219 1.4454 1.1104 3.8348 2.0697 2.1288 3.0146 2.6154 1.1458 3.2043 2.7422 2.9788 2.8294 3.1668 3.6670 4.1581 4.5141 2.6249 1.1450 1.7169 2.5779 1.3752 1.3094 1.8171 2.2574 2.0997 1.7462 1.9384 1.3801 1.4175 1.8773 1.3286 2.0244 1.4212 2.9100 2.1604 2.0671 2.3238 1.9923 1.7644 1.8561 1.9390 1.3457 1.0724 1.5058 1.6910 1.7944 2.4818 1.3416 1.2040 1.2509 1.0689 1.1991 1.3545 1.3049 1.5200 1.4617 1.5402 1.4046 1.2185 1.2706 5.7644 2.2396 1.1262 1.0772 1.0770 1.0540 1.0507 1.0657 1.0581 1.0740 1.0780 2.5711 6.3295 6.7969 1.0594 1.0610 1.0632 1.0629 1.0363 1.0417 1.0582 1.0722 1.0952 1.1007 1.0999 1.1034 1.1021 1.1006 1.0990 1.0993 1.1001 1.0885 1.0881 1.0922 1.1004 1.0659</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0011 0.0012 0.0038 0.0044 0.0091 0.0153 0.0226 0.0272 0.0584 0.0355 0.0335 0.1382 0.0821 0.1102 0.1630 0.1580 0.0879 0.2793 0.3029 0.3442 0.3827 0.4870 0.6219 0.7594 0.9842 0.7928 0.3553 0.5690 0.8590 0.4696 0.4782 0.7178 0.9210 0.8962 0.7914 0.9046 0.7004 0.7221 1.0241 0.7362 1.1644 0.8732 1.8249 1.3748 1.3813 1.5695 1.3795 1.2748 1.3906 1.5067 1.0589 0.8653 1.2558 1.4659 1.5639 2.2418 1.2423 1.1305 1.1865 1.0382 1.1756 1.3565 1.3384 1.5890 1.5468 1.6529 1.5346 1.3834 1.4429 6.6099 2.7205 1.4172 1.3584 1.3660 1.3526 1.3490 1.3706 1.3746 1.3977 1.4137 3.3818 9.5596 10.4369 5.4391 5.4674 5.5096 5.5173 5.3897 5.4323 5.5407 5.6289 5.7777 5.8804 5.9079 5.9816 6.0123 6.1005 6.0960 6.1038 6.1162 6.1927 6.2510 6.3481 6.4903 8.0446</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.0570 0.0214 0.1693 0.0108 0.4691 0.0834 0.8554 0.2602 0.6643 0.0772 0.0004 5.7290 0.1164 0.2217 4.5510 5.0414 118.6372 1.4214 5.1324 4.6365 6.5705 1.6413 5.0388 0.4144 4.1622 13.7765 6.3066 57.6859 34.1037 2.3195 8.8844 5.4065 9.3407 4.4321 3.2898 5.8162 1.4598 2.3200 6.9500 0.8764 7.6445 1.2381 2.1694 8.6395 38.2923 18.0917 25.0456 38.2441 19.5473 7.6835 33.8355 0.9872 7.4535 13.5037 2.1753 34.6242 5.8185 7.7310 4.0157 0.0347 1.1341 14.5973 6.8448 2.1179 3.1902 2.1782 0.8725 12.4291 19.7254 8.8527 27.5767 7.6097 1.0433 0.8262 4.8472 11.6416 6.3223 2.3779 30.5848 2.3708 29.5106 17.1332 2.4916 0.9606 7.2302 70.7859 4.6740 39.3269 31.2233 37.2588 45.6713 6.1204 2.5261 28.9019 74.4445 32.2081 86.3520 53.9428 61.7544 59.1759 16.9246 6.4549 23.9804 25.0316 24.4519</array>
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                             dictRef="cc:zpe.sumelectzpe"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-620.721154</scalar>
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                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-620.720210</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-620.784574</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">63.654</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">135.466</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.875</scalar>
                     </list>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">60.624</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.985</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.478</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.959</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.140</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.161</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.937</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.178</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.879</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.433</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.095</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.907</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.668</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.635</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.818</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.573</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.125</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.530</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.014</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.436</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.237342e+22</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">21.375375</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">49.218620</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">6.756357</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">15.557086</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.116355e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.065784</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.572154</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.089380</scalar>
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                  </module>
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               <property>
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                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000200241</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.9894 -0.4460 0.9704</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4558</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6305 7.5214 1.5815</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8350 -4.5373 3.7023 -3.6305 7.5214 1.5815</array>
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               <property dictRef="cc:virtualorbs">
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               </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">6.613E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.189E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.3247445</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.3416928</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H22O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3889221 -0.1443171 -0.3949452</array>
                  <array dataType="xsd:double"
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                  <bond atomRefs2="a3 a6" order="S"/>
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                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
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                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
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                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
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                  <bond atomRefs2="a11 a31" order="S"/>
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                  <bond atomRefs2="a12 a33" order="S"/>
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                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">184.14919999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H22O/c1-3-5-8-12(4-2)11-13-9-6-7-10-14(13)15/h6-7,9-10,12,15H,3-5,8,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,9,8,5,6,14,15,3,12,13,4,2,7,10,1/CRV:6.3,7.3,9.3,10.3,13.3,14.3/rA:37OCCCCCC3CCC3CC3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s6;s5;s1s7;s8;s7;s10;s12;s13s14;s2;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
