<?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">000178100</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="5.8551" y3="0.3199" z3="0.2729"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.2920"
                        y3="2.3318"
                        z3="-0.6141"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.4096"
                        y3="2.2548"
                        z3="0.3579"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0117"
                        y3="2.6688"
                        z3="-0.0283"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.4407"
                        y3="3.2572"
                        z3="-0.1669"/>
                  <atom elementType="C" id="a6" x3="1.0790" y3="1.6537" z3="0.3918"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5084"
                        y3="-1.8197"
                        z3="-0.2670"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.8650"
                        y3="2.8245"
                        z3="0.1865"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.9740"
                        y3="-2.0395"
                        z3="0.1232"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.5161"
                        y3="1.9679"
                        z3="-0.0439"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5792"
                        y3="-2.9396"
                        z3="0.2123"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.8938"
                        y3="-0.9094"
                        z3="-0.3522"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.1116"
                        y3="-2.7113"
                        z3="-0.1571"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.2015"
                        y3="1.5003"
                        z3="-0.4348"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.5603"
                        y3="0.4164"
                        z3="0.2687"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.5564"
                        y3="0.9145"
                        z3="0.3389"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.7721"
                        y3="-3.8501"
                        z3="0.3543"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.9670"
                        y3="1.2961"
                        z3="-0.0504"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.1742"
                        y3="-3.6489"
                        z3="-0.0367"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.3206"
                        y3="-3.4875"
                        z3="-0.3549"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.4877"
                        y3="2.1691"
                        z3="1.4481"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.5948"
                        y3="1.2637"
                        z3="-0.0643"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.2447"
                        y3="3.6413"
                        z3="0.4223"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.0653"
                        y3="2.8035"
                        z3="-1.1158"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.3415"
                        y3="3.3612"
                        z3="-1.2547"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.2491"
                        y3="4.2454"
                        z3="0.2679"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.0570"
                        y3="1.5494"
                        z3="1.4839"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8060"
                        y3="0.6730"
                        z3="-0.0172"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.4309"
                        y3="-1.7241"
                        z3="-1.3568"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.1498"
                        y3="-0.8810"
                        z3="0.1651"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.9824"
                        y3="2.7925"
                        z3="1.2764"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.5713"
                        y3="3.5749"
                        z3="-0.1874"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.3246"
                        y3="-2.9839"
                        z3="-0.3105"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0508"
                        y3="-2.1438"
                        z3="1.2127"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.8073"
                        y3="2.9347"
                        z3="0.3866"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.5342"
                        y3="2.1046"
                        z3="-1.1328"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.6663"
                        y3="-3.0340"
                        z3="1.3019"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.9169"
                        y3="-3.8913"
                        z3="-0.2163"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.8587"
                        y3="-0.8492"
                        z3="-1.4469"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.9275"
                        y3="-1.1606"
                        z3="-0.0862"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.2298"
                        y3="-1.7586"
                        z3="0.2664"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.0182"
                        y3="-2.6245"
                        z3="-1.2471"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.1502"
                        y3="1.4399"
                        z3="-1.5193"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.6207"
                        y3="0.4782"
                        z3="1.3525"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.3112"
                        y3="-0.0326"
                        z3="-0.1543"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.5378"
                        y3="0.7622"
                        z3="1.4237"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.4163"
                        y3="-4.8061"
                        z3="-0.0477"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.7010"
                        y3="-3.9138"
                        z3="1.4463"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.7698"
                        y3="0.5558"
                        z3="0.0084"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.3371"
                        y3="-3.3420"
                        z3="-0.6367"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10,19H,3-8,11-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,13,11,7,9,12,15,14,8,5,3,4,6,10,16,18,1,2/CRV:1.2,2.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCCCCCC3C3CCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s7;s6;s7;s9;s11;s8;s12s14;s10;s13;s1s2s16;s17;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s1;s20;/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-13404.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=000178100.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) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178100</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">18 49 18 4 5 21 22 6 23 24 8 25 26 10 27 28 9 11 29 30 14 31 32 12 33 34 16 35 36 13 37 38 15 39 40 17 41 42 15 43 44 18 45 46 19 47 48 20 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.3588 0.981 1.2231 1.5299 1.5308 1.0963 1.0931 1.5317 1.0969 1.0971 1.53 1.0973 1.0965 1.5342 1.0973 1.0971 1.5325 1.5321 1.0967 1.0938 1.5009 1.0967 1.0962 1.5327 1.0968 1.0972 1.5292 1.0976 1.0976 1.5305 1.0971 1.097 1.5015 1.0969 1.0965 1.5295 1.0971 1.0974 1.3411 1.0874 1.0872 1.5123 1.0956 1.0956 1.4694 1.0964 1.0962 1.2006 1.0648</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">18 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 8 8 25 4 4 4 10 10 27 9 9 9 11 11 29 5 5 5 14 14 31 7 7 7 12 12 33 6 6 6 16 16 35 7 7 7 13 13 37 9 9 9 15 15 39 11 11 11 17 17 41 8 8 15 12 12 14 10 10 10 18 18 45 13 13 13 19 19 47 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">49 5 21 22 21 22 22 6 23 24 23 24 24 8 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 17 41 42 41 42 42 15 43 43 14 44 44 18 45 46 45 46 46 19 47 48 47 48 48 2 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">111.8721 111.2237 109.7763 107.7735 110.1272 110.3153 107.5258 113.5015 109.4854 109.1977 109.0809 108.6142 106.7367 111.2641 109.9403 109.664 109.8749 109.024 106.9718 116.046 108.784 108.4685 108.7169 108.0766 106.3251 113.2985 109.4565 109.6352 109.3734 107.7509 107.1315 111.2611 109.723 109.1122 111.2014 108.5595 106.856 112.9044 109.1794 109.4761 108.6873 109.6387 106.7644 115.1549 108.512 108.8258 109.1527 108.8397 105.9633 113.3922 108.9918 108.978 109.1874 109.2864 106.7935 112.923 109.3178 108.7583 110.9234 108.1406 106.5487 111.2394 109.5587 109.459 109.7376 109.9874 106.753 123.7731 116.8255 119.4005 123.7905 116.7478 119.4617 113.3466 109.302 109.3946 108.1197 107.8065 108.7691 111.1237 109.8233 109.8088 109.3578 109.5679 107.0699 122.9797 111.5386 125.4613</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A89 A90 A91 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">17 19 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">19 20 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">20 50 20 50</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">4 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1497</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.874</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9432</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9692</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">49 49 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 9 9 9 29 29 29 30 30 30 5 5 31 31 32 32 7 7 7 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 9 9 39 39 40 40 11 11 11 41 41 41 42 42 42 8 8 43 43 10 10 45 45 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">18 18 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">2 16 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 10 27 28 10 27 28 10 27 28 14 31 32 14 31 32 14 31 32 16 35 36 16 35 36 16 35 36 12 33 34 12 33 34 12 33 34 13 37 38 13 37 38 13 37 38 15 43 15 43 15 43 15 39 40 15 39 40 15 39 40 18 45 46 18 45 46 18 45 46 17 41 42 17 41 42 17 41 42 14 44 14 44 14 44 19 47 48 19 47 48 19 47 48 12 44 12 44 1 2 1 2 1 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">0.5753 179.0137 -176.2185 61.6414 -54.8882 61.6468 -60.4934 -177.0229 -55.1808 -177.3209 66.1496 178.4787 56.5237 -60.8239 -59.5901 178.4548 61.1072 58.9434 -63.0116 179.6408 176.3113 -60.7677 54.4852 -61.3243 61.5967 176.8496 54.6548 177.5758 -67.1713 -61.3574 62.1289 178.8878 60.6356 -175.8781 -59.1192 177.5697 -58.944 57.8149 -177.7205 59.6314 -55.2394 59.3233 -63.3247 -178.1956 -55.6868 -178.3348 66.7944 179.6014 -59.3857 57.1614 -58.0426 62.9702 179.5173 59.1981 -179.789 -63.242 -179.0901 -57.2477 58.9507 58.5078 -179.6498 -63.4515 -57.623 64.2195 -179.5822 120.8499 -59.4895 -1.7889 177.8716 -119.0676 60.5929 -62.9857 61.0088 176.9727 175.7222 -60.2833 55.6806 59.3633 -176.6421 -60.6783 -177.1995 62.1311 -56.8636 -54.8948 -175.5642 65.4411 60.3268 -60.3426 -179.3373 179.5155 58.0092 -58.7313 57.7823 -63.724 179.5355 -58.6973 179.7964 63.0559 119.8909 -60.1607 -3.2166 176.7318 -119.7137 60.2347 178.2841 57.1531 -60.3305 -60.314 178.555 61.0714 56.8389 -64.2921 178.2242 -179.8465 0.2065 0.5012 -179.4458 -178.3073 0.0843 -56.9715 121.4201 60.4596 -121.1488</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">274</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">300</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">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 16290 NPrTT= 80710 LenC2= 13794 LenP2D= 41919.</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= 260 RedAO= T EigKep= 1.65D-03 NBF= 260</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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 22 out of a maximum of 274</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="144">0.00059 0.00193 0.00257 0.00339 0.00349 0.00359 0.00361 0.00370 0.00389 0.00427 0.00513 0.00615 0.00770 0.01394 0.01635 0.02223 0.02479 0.03023 0.03125 0.03307 0.03397 0.03415 0.03465 0.03504 0.03536 0.03573 0.03621 0.03752 0.03860 0.04282 0.04520 0.04567 0.04728 0.04787 0.04791 0.04816 0.04827 0.04834 0.04872 0.05004 0.05175 0.05361 0.05419 0.05527 0.06094 0.06127 0.08136 0.08205 0.08294 0.08321 0.08390 0.08463 0.08513 0.08547 0.08594 0.08638 0.09355 0.09419 0.09453 0.09872 0.11334 0.12033 0.12152 0.12205 0.12257 0.12289 0.12347 0.12376 0.12401 0.12577 0.12890 0.13316 0.14835 0.15813 0.15999 0.16015 0.16029 0.16197 0.21100 0.21588 0.21797 0.21827 0.21918 0.21919 0.21949 0.22013 0.22114 0.22256 0.22588 0.22972 0.23790 0.24823 0.28542 0.28895 0.29122 0.29201 0.29252 0.29272 0.29354 0.29376 0.29459 0.29556 0.29938 0.30600 0.32073 0.32255 0.33345 0.33851 0.33922 0.33963 0.33977 0.33994 0.33999 0.34002 0.34006 0.34011 0.34018 0.34020 0.34032 0.34046 0.34052 0.34055 0.34067 0.34068 0.34081 0.34091 0.34095 0.34124 0.34314 0.34375 0.34472 0.34848 0.35102 0.35208 0.35642 0.37920 0.39025 0.43556 0.51266 0.53067 0.57203 0.92259 1.00705 3.51841</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.26555013D-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">0.00150971 0.00000269 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000094 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="264">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000109 0.000020 0.007064 0.001509</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">-2.708118e-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 16 17 17 17 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">18 49 18 4 5 21 22 6 23 24 8 25 26 10 27 28 9 11 29 30 14 31 32 12 33 34 16 35 36 13 37 38 15 39 40 17 41 42 15 43 44 18 45 46 19 47 48 20 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.4146 0.9962 1.2494 1.5454 1.5445 1.1105 1.1089 1.5457 1.1098 1.1102 1.557 1.1101 1.1089 1.5447 1.1104 1.1107 1.5439 1.5457 1.1103 1.1085 1.5163 1.1083 1.1101 1.557 1.1092 1.1101 1.5417 1.1064 1.1074 1.5446 1.1103 1.11 1.5166 1.1083 1.1101 1.5553 1.108 1.1077 1.3593 1.1033 1.1031 1.5127 1.1066 1.1097 1.4751 1.1082 1.1087 1.235 1.0775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">18 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 8 8 25 4 4 4 10 10 27 9 9 9 11 11 29 5 5 5 14 14 31 7 7 7 12 12 33 6 6 6 16 16 35 7 7 7 13 13 37 9 9 9 15 15 39 11 11 11 17 17 41 8 8 15 12 12 14 10 10 10 18 18 45 13 13 13 19 19 47 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">49 5 21 22 21 22 22 6 23 24 23 24 24 8 25 26 25 26 26 10 27 28 27 28 28 11 29 30 29 30 30 14 31 32 31 32 32 12 33 34 33 34 34 16 35 36 35 36 36 13 37 38 37 38 38 15 39 40 39 40 40 17 41 42 41 42 42 15 43 43 14 44 44 18 45 46 45 46 46 19 47 48 47 48 48 2 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="88">108.594 114.0233 109.5712 108.7817 109.2737 108.7127 106.1791 112.3577 110.0464 109.0478 109.7912 109.1126 106.2941 113.1615 109.2593 109.725 108.9026 109.1544 106.4119 113.8432 109.3738 108.574 109.6506 108.9201 106.1907 114.1217 109.2996 108.6964 109.3962 108.987 106.024 112.6473 109.5816 108.3681 109.8099 109.4619 106.7911 113.0722 109.8012 109.2696 108.9623 109.0807 106.4363 111.2544 110.4696 109.5595 109.9225 109.3105 106.1897 111.7722 109.332 109.9229 109.2342 110.0211 106.4079 112.9357 109.4269 108.2986 109.5812 109.6194 106.7857 113.3938 109.0874 110.0082 108.6616 108.9219 106.5312 125.915 115.5936 118.4771 125.4067 115.8601 118.722 113.7053 111.1874 110.5503 108.3358 107.3961 105.2469 112.3226 109.6152 109.2564 109.8188 109.1966 106.456 121.0204 111.1831 127.7958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-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 =    0.0001|-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 =   -0.0001|-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 =    0.0001|-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 =    0.0001|-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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="3">A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="3">17 19 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="3">19 20 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="3">20 50 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="3">4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="3">-1 -1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.6372</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.8792</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.699</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">49 49 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30 9 9 9 29 29 29 30 30 30 5 5 31 31 32 32 7 7 7 33 33 33 34 34 34 6 6 6 35 35 35 36 36 36 7 7 7 37 37 37 38 38 38 9 9 39 39 40 40 11 11 11 41 41 41 42 42 42 8 8 43 43 10 10 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">18 18 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 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">2 16 6 23 24 6 23 24 6 23 24 8 25 26 8 25 26 8 25 26 10 27 28 10 27 28 10 27 28 14 31 32 14 31 32 14 31 32 16 35 36 16 35 36 16 35 36 12 33 34 12 33 34 12 33 34 13 37 38 13 37 38 13 37 38 15 43 15 43 15 43 15 39 40 15 39 40 15 39 40 18 45 46 18 45 46 18 45 46 17 41 42 17 41 42 17 41 42 14 44 14 44 14 44 19 47 48 19 47 48 19 47 48 12 44 12 44 1 2 1 2 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">1.3207 -178.398 -176.4784 60.8511 -55.3768 60.7015 -61.969 -178.1969 -54.9731 -177.6436 66.1285 172.9435 51.4284 -64.8812 -64.0743 174.4107 58.1011 51.4 -70.1151 173.5754 174.3745 -62.5913 52.8748 -62.8112 60.223 175.689 53.3101 176.3443 -68.1896 -66.2643 56.2951 172.475 55.4512 178.0106 -65.8096 171.2422 -66.1984 49.9815 -175.4331 62.1923 -54.4525 61.684 -60.6907 -177.3354 -54.1258 -176.5004 66.8548 178.4645 -59.6138 56.7744 -58.6922 63.2295 179.6177 56.6027 178.5243 -65.0874 -172.1115 -51.0436 65.4159 65.0978 -173.8342 -57.3748 -50.4097 70.6582 -172.8823 120.161 -58.4332 -2.2701 179.1357 -119.2034 62.2024 -62.4992 59.8528 175.9035 175.1096 -62.5383 53.5124 59.2971 -178.3509 -62.3002 178.2183 55.6246 -60.8964 -59.0916 178.3147 61.7938 57.0918 -65.5019 177.9772 -179.8273 58.9331 -57.582 59.048 -62.1915 -178.7067 -57.4108 -178.6504 64.8345 120.311 -58.448 -1.9546 179.2864 -118.8402 62.4007 -173.7543 63.8733 -52.4254 -52.2758 -174.6483 69.053 63.3988 -58.9736 -175.2723 -177.8577 0.8689 0.6999 179.4265 -166.9112 13.3939 -42.7619 137.5432 70.4515</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</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="5.8551" y3="0.3199" z3="0.2729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.2920"
                                 y3="2.3318"
                                 z3="-0.6141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.4096"
                                 y3="2.2548"
                                 z3="0.3579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.0117"
                                 y3="2.6688"
                                 z3="-0.0283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.4407"
                                 y3="3.2572"
                                 z3="-0.1669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.0790" y3="1.6537" z3="0.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.5084"
                                 y3="-1.8197"
                                 z3="-0.2670">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.8650"
                                 y3="2.8245"
                                 z3="0.1865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.9740"
                                 y3="-2.0395"
                                 z3="0.1232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.5161"
                                 y3="1.9679"
                                 z3="-0.0439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.5792"
                                 y3="-2.9396"
                                 z3="0.2123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.8938"
                                 y3="-0.9094"
                                 z3="-0.3522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.1116"
                                 y3="-2.7113"
                                 z3="-0.1571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.2015"
                                 y3="1.5003"
                                 z3="-0.4348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.5603"
                                 y3="0.4164"
                                 z3="0.2687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.5564"
                                 y3="0.9145"
                                 z3="0.3389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.7721"
                                 y3="-3.8501"
                                 z3="0.3543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.9670"
                                 y3="1.2961"
                                 z3="-0.0504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.1742"
                                 y3="-3.6489"
                                 z3="-0.0367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.3206"
                                 y3="-3.4875"
                                 z3="-0.3549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.4877"
                                 y3="2.1691"
                                 z3="1.4481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.5948"
                                 y3="1.2637"
                                 z3="-0.0643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.2447"
                                 y3="3.6413"
                                 z3="0.4223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.0653"
                                 y3="2.8035"
                                 z3="-1.1158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.3415"
                                 y3="3.3612"
                                 z3="-1.2547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.2491"
                                 y3="4.2454"
                                 z3="0.2679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.0570"
                                 y3="1.5494"
                                 z3="1.4839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.8060"
                                 y3="0.6730"
                                 z3="-0.0172">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.4309"
                                 y3="-1.7241"
                                 z3="-1.3568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.1498"
                                 y3="-0.8810"
                                 z3="0.1651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.9824"
                                 y3="2.7925"
                                 z3="1.2764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.5713"
                                 y3="3.5749"
                                 z3="-0.1874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.3246"
                                 y3="-2.9839"
                                 z3="-0.3105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0508"
                                 y3="-2.1438"
                                 z3="1.2127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.8073"
                                 y3="2.9347"
                                 z3="0.3866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.5342"
                                 y3="2.1046"
                                 z3="-1.1328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.6663"
                                 y3="-3.0340"
                                 z3="1.3019">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.9169"
                                 y3="-3.8913"
                                 z3="-0.2163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.8587"
                                 y3="-0.8492"
                                 z3="-1.4469">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.9275"
                                 y3="-1.1606"
                                 z3="-0.0862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.2298"
                                 y3="-1.7586"
                                 z3="0.2664">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.0182"
                                 y3="-2.6245"
                                 z3="-1.2471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.1502"
                                 y3="1.4399"
                                 z3="-1.5193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.6207"
                                 y3="0.4782"
                                 z3="1.3525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.3112"
                                 y3="-0.0326"
                                 z3="-0.1543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.5378"
                                 y3="0.7622"
                                 z3="1.4237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.4163"
                                 y3="-4.8061"
                                 z3="-0.0477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.7010"
                                 y3="-3.9138"
                                 z3="1.4463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.7698"
                                 y3="0.5558"
                                 z3="0.0084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.3371"
                                 y3="-3.3420"
                                 z3="-0.6367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10,19H,3-8,11-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,13,11,7,9,12,15,14,8,5,3,4,6,10,16,18,1,2/CRV:1.2,2.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCCCCCC3C3CCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s7;s6;s7;s9;s11;s8;s12s14;s10;s13;s1s2s16;s17;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3116625 0.1482745 0.1025363</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10,19H,3-8,11-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,13,11,7,9,12,15,14,8,5,3,4,6,10,16,18,1,2/CRV:1.2,2.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCCCCCC3C3CCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s7;s6;s7;s9;s11;s8;s12s14;s10;s13;s1s2s16;s17;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1275">0.000000 2.320258 0.000000 7.493914 6.879387 0.000000 6.310298 5.432589 1.545432 0.000000 8.844650 7.992634 1.544484 2.591764 0.000000 4.950748 4.465879 2.568056 1.545709 3.960910 0.000000 8.370515 8.810611 4.455521 5.261278 5.160680 5.165607 0.000000 10.037289 9.391407 2.588710 3.976754 1.557009 5.149769 4.922680 0.000000 9.861284 10.278415 5.212563 6.304444 5.619540 6.402645 1.543894 4.941774 0.000000 3.788001 2.942001 3.957847 2.589506 5.175754 1.544673 6.329493 6.505907 7.687330 0.000000 7.750178 8.586043 5.354006 5.913780 6.337174 5.405520 1.545721 6.257554 2.592955 6.397522 0.000000 10.651781 10.753345 4.963599 6.218269 4.931885 6.684955 2.586909 3.981356 1.557034 8.025305 3.980342 0.000000 6.233039 7.161151 5.142508 5.296638 6.341394 4.493350 2.558568 6.632782 3.950648 5.223306 1.544618 5.139559 0.000000 10.093171 9.683833 3.150942 4.512133 2.557660 5.466612 3.798766 1.516306 3.655279 6.825178 5.268272 2.556726 5.866773 0.000000 10.309390 10.196253 3.828949 5.244966 3.654195 5.900357 3.117022 2.562223 2.562244 7.333357 4.534611 1.516648 5.426123 1.359316 0.000000 2.415741 2.483043 5.108578 3.944306 6.475392 2.547471 6.650423 7.676450 8.078816 1.541743 6.350450 8.681852 4.985285 7.850341 8.148644 0.000000 5.907236 7.304118 6.464736 6.460797 7.766353 5.393014 3.959703 8.101459 5.179479 5.862703 2.590866 6.516975 1.555320 7.383348 6.866088 5.210192 0.000000 1.414613 1.249354 6.451337 5.142868 7.720132 3.914079 7.958153 9.009075 9.433273 2.557417 7.590129 10.043337 6.135697 9.194356 9.558261 1.512680 6.163313 0.000000 4.531918 6.137944 6.701769 6.361883 8.098241 5.084306 5.073999 8.684509 6.428338 5.183350 3.894198 7.647944 2.517522 8.149619 7.821298 4.239262 1.475140 4.967341 0.000000 3.418046 5.244279 7.085791 6.489305 8.517611 5.096051 6.101835 9.282750 7.516106 4.841579 5.043458 8.648438 3.581480 8.891372 8.699878 3.644384 2.709586 4.069039 1.235027 0.000000 7.677715 7.192409 1.110506 2.184347 2.179666 2.819828 4.798010 2.864219 5.426248 4.286528 5.559780 5.271772 5.408383 3.597185 4.034832 5.281872 6.611028 6.690131 6.860992 7.249971 0.000000 7.422348 7.084748 1.108919 2.172923 2.171194 2.761373 3.353396 2.754957 4.191612 4.183711 4.296015 4.091921 4.196919 2.741327 3.173159 5.135105 5.603886 6.521047 6.006387 6.539628 1.774598 0.000000 6.627623 5.460484 2.189959 1.109826 2.858396 2.186921 6.318188 4.334086 7.284579 2.867045 6.977050 7.100157 6.347706 5.162539 5.994654 4.301580 7.443241 5.356361 7.245188 7.256960 2.537050 3.096469 0.000000 6.404476 5.381062 2.177345 1.110212 2.800547 2.178430 5.320308 4.216670 6.420976 2.782947 6.051556 6.258337 5.401178 4.569496 5.429418 4.195952 6.622195 5.215396 6.508568 6.619713 3.096522 2.537923 1.776424 0.000000 8.861858 7.891284 2.179211 2.774312 1.110148 4.208500 5.280680 2.185553 5.827091 5.219575 6.510196 5.075697 6.451813 2.765311 4.008790 6.583126 7.915809 7.711771 8.211369 8.601397 3.093490 2.566976 3.113134 2.523272 0.000000 9.168482 8.119518 2.184279 2.884943 1.108871 4.319017 6.220736 2.187891 6.658054 5.411022 7.339931 5.943121 7.268905 3.496650 4.584673 6.785214 8.634453 7.962644 8.861125 9.181606 2.500913 3.089477 2.707873 3.205530 1.776976 0.000000 5.158874 4.861622 2.832191 2.181958 4.285747 1.110401 5.507201 5.342825 6.629654 2.184627 5.643188 6.972837 4.812796 5.788533 6.093294 2.805020 5.573395 4.223934 5.279309 5.292916 2.629912 3.130582 2.518862 3.094890 4.778001 4.516582 0.000000 4.962734 4.890727 2.742590 2.171777 4.183601 1.110709 4.211559 5.158038 5.545211 2.175386 4.343700 5.996314 3.392086 5.165151 5.418616 2.732957 4.364432 4.151421 4.198847 4.400151 3.080682 2.469711 3.093320 2.551368 4.372716 4.783861 1.776079 0.000000 8.380053 8.692750 4.647034 5.293060 5.205808 5.311973 1.110306 5.085578 2.179335 6.326311 2.182187 2.818821 2.841891 3.873578 3.472030 6.731059 4.278885 7.929697 5.275656 6.234162 5.215743 3.556722 6.375672 5.118228 5.088562 6.301648 5.855362 4.360286 0.000000 7.905808 8.170893 3.387614 4.261475 4.203374 4.238486 1.108509 4.095377 2.170162 5.523089 2.175545 2.792107 2.717874 3.213444 2.733063 5.979212 4.193970 7.360678 5.095067 5.995035 3.691736 2.300166 5.287762 4.444739 4.442917 5.226072 4.530182 3.382787 1.772305 0.000000 10.189044 9.661317 2.809292 4.291317 2.193013 5.292287 5.118481 1.108303 5.024387 6.737856 6.330439 4.206314 6.764151 2.160227 2.690227 7.808393 8.147697 9.206123 8.758353 9.375701 2.636499 3.030714 4.574508 4.777782 3.101763 2.561122 5.254350 5.330652 5.503551 4.242515 0.000000 10.964856 10.167153 3.523400 4.765178 2.178512 6.068924 5.867670 1.110096 5.756270 7.343304 7.265281 4.594773 7.679472 2.157114 3.260855 8.599290 9.168815 9.877994 9.751323 10.333097 3.813549 3.798326 4.964838 4.896327 2.538320 2.437991 6.289401 6.155887 5.940025 5.117789 1.780868 0.000000 10.432411 10.974146 6.254744 7.272962 6.634321 7.310604 2.184970 5.941219 1.109176 8.511143 2.845911 2.185636 4.306895 4.569851 3.501921 8.810866 5.366630 10.103566 6.712201 7.859803 6.514606 5.206782 8.285253 7.305986 6.748657 7.692419 7.584408 6.386066 2.535863 3.091597 6.073635 6.687030 0.000000 10.033898 10.551377 5.392488 6.562111 5.897273 6.564679 2.178775 5.143543 1.110076 7.922607 2.815966 2.187845 4.201994 4.053942 2.803573 8.234288 5.268718 9.646275 6.542175 7.643632 5.377260 4.449947 7.483300 6.854712 6.293803 6.855441 6.605563 5.752898 3.094826 2.531095 4.982019 5.996488 1.777446 0.000000 4.164253 2.831879 4.322488 2.870761 5.397566 2.192149 7.270137 6.818119 8.560918 1.106418 7.410936 8.791571 6.285159 7.350761 7.961669 2.182576 6.909246 2.811671 6.189748 5.761313 4.550013 4.790856 2.704300 3.150634 5.483693 5.406531 2.533735 3.099139 7.290780 6.392956 7.011219 7.566576 9.437134 8.754082 0.000000 4.014970 2.937955 4.210976 2.797342 5.243758 2.181213 6.347880 6.610860 7.746528 1.107398 6.504119 8.013735 5.320123 6.817901 7.422063 2.175428 6.042212 2.787196 5.380115 5.047475 4.784827 4.349576 3.170928 2.531612 5.051351 5.551898 3.098584 2.551297 6.150482 5.633607 7.014427 7.383396 8.504085 8.130588 1.770235 0.000000 8.067918 9.012378 5.602637 6.274204 6.640929 5.696632 2.181363 6.453629 2.774876 6.780268 1.110315 4.235382 2.179129 5.569178 4.674857 6.652877 2.826265 7.955894 4.156055 5.314805 5.589355 4.616160 7.272677 6.589030 6.982981 7.580847 5.719581 4.705029 3.095790 2.576772 6.334298 7.486342 3.092787 2.540283 7.736312 7.051349 0.000000 8.350941 9.301807 6.359934 6.894586 7.252648 6.396314 2.188754 7.102453 2.894579 7.285925 1.109997 4.332785 2.189047 5.973524 5.182286 7.165542 2.825656 8.302684 4.223758 5.419902 6.626955 5.276961 7.978082 6.928880 7.333884 8.290953 6.694712 5.309207 2.502757 3.094848 7.233402 8.055790 2.704144 3.235937 8.333823 7.298505 1.777966 0.000000 10.687131 10.685714 5.159047 6.270871 4.997805 6.825573 2.832530 4.192714 2.191035 8.050788 4.283890 1.108309 5.307688 2.676654 2.157605 8.771668 6.735507 10.049193 7.805894 8.766683 5.675412 4.284050 7.176096 6.113747 4.895086 6.045402 7.276488 6.128678 2.610869 3.137080 4.677112 4.694169 2.531359 3.102033 8.836336 7.886596 4.784220 4.511403 0.000000 11.709727 11.846922 5.905522 7.232878 5.750889 7.727563 3.523937 4.598586 2.177639 9.099134 4.765688 1.110120 6.058408 3.256478 2.159453 9.744170 7.348605 11.122535 8.558866 9.605023 6.120295 5.101083 8.067140 7.305216 5.938212 6.694278 7.951507 7.057812 3.800859 3.813647 4.713300 5.052403 2.455830 2.515833 9.844675 9.112392 4.881617 4.986720 1.780829 0.000000 5.744683 6.511259 4.287224 4.390395 5.614298 3.500011 2.785216 6.032510 4.184138 4.352694 2.175496 5.203260 1.107987 5.492096 5.172009 4.198009 2.179330 5.492945 2.704205 3.546724 4.461909 3.452746 5.396849 4.650132 5.833454 6.460172 3.726868 2.432240 3.201092 2.483295 6.093612 7.111295 4.783178 4.313889 5.367859 4.605698 2.517224 3.098008 5.460620 6.172067 0.000000 6.098659 6.859901 5.203263 5.194360 6.293336 4.505683 2.788690 6.699106 4.273380 5.055372 2.187174 5.283618 1.107716 5.883782 5.627077 4.926281 2.182528 5.940312 2.793617 3.681121 5.679146 4.263266 6.272043 5.071321 6.212666 7.246790 5.061138 3.411991 2.620330 3.002950 7.004836 7.685586 4.558050 4.769931 6.150638 4.921775 3.099279 2.560209 5.219622 6.261873 1.775702 0.000000 10.148234 9.655658 3.574396 4.690559 2.877263 5.703987 3.940302 2.227485 3.925461 6.915964 5.455651 2.776907 5.983772 1.103262 2.120152 7.985877 7.535352 9.235654 8.268779 8.986865 4.270525 3.117893 5.384235 4.480416 2.634493 3.847453 6.212929 5.363354 3.697292 3.519931 3.124404 2.587826 4.683533 4.572782 7.478192 6.730328 5.951086 6.042825 2.430990 3.520598 5.725528 5.799553 0.000000 10.433582 10.403601 3.956413 5.448863 3.935425 5.996116 3.524069 2.791104 2.887144 7.503480 4.724423 2.230797 5.639604 2.122659 1.103086 8.245843 6.970812 9.711801 7.932023 8.812996 3.850047 3.419310 6.118036 5.840159 4.543998 4.725096 5.985417 5.572802 4.145968 3.035298 2.455522 3.535559 3.875868 2.683631 8.079489 7.748959 4.606615 5.457156 3.124386 2.595460 5.281063 6.033053 3.096265 0.000000 2.536727 3.241374 5.173867 4.212212 6.584159 2.778123 5.923905 7.649178 7.396710 2.198806 5.469921 8.136186 4.028590 7.611752 7.776874 1.106596 4.160053 2.136806 3.171003 2.657715 5.401851 4.960749 4.809422 4.384826 6.660170 7.060431 3.128574 2.498324 5.992813 5.388002 7.802074 8.626168 8.041354 7.582378 3.109438 2.566886 5.821103 6.211340 8.213940 9.193500 3.366285 3.959026 7.715127 7.913721 0.000000 2.734134 3.098055 5.293745 4.278228 6.730561 2.811287 6.938257 7.858812 8.284326 2.193086 6.559483 8.938951 5.269968 8.123055 8.330242 1.109726 5.373561 2.126841 4.430729 3.857205 5.232112 5.383340 4.527515 4.775466 7.009563 6.967626 2.611889 3.085205 7.185777 6.214772 7.835017 8.810206 9.059196 8.291624 2.543279 3.101778 6.678544 7.434108 9.159494 9.957248 4.389491 5.433472 8.399967 8.279827 1.761230 0.000000 6.585745 8.044802 7.315494 7.340716 8.528299 6.350618 4.289433 8.788919 5.398342 6.761444 2.872431 6.787473 2.191873 7.925723 7.352791 6.110244 1.108184 6.937646 2.124290 3.270314 7.539160 6.387735 8.359671 7.391654 8.592657 9.452745 6.615382 5.292516 4.463433 4.764468 8.897332 9.824388 5.359864 5.582837 7.833744 6.818114 3.231976 2.660544 6.916319 7.554601 3.095251 2.507666 7.982314 7.541184 5.023470 6.360344 0.000000 6.407058 7.892377 6.731002 6.864607 8.065264 5.769069 4.228200 8.287625 5.238083 6.367987 2.778143 6.653415 2.187618 7.616189 6.961338 5.671192 1.108715 6.701512 2.116798 3.249560 6.700822 5.899911 7.800200 7.180711 8.353182 8.897732 5.743106 4.799972 4.787369 4.423647 8.187733 9.376772 5.445756 5.094792 7.351780 6.706960 2.558149 3.074264 7.039853 7.393316 2.567058 3.094973 7.911610 6.898463 4.702087 5.623207 1.775790 0.000000 0.996231 2.379592 8.342102 7.084121 9.642848 5.797873 9.289631 10.887752 10.794710 4.514064 8.672168 11.567027 7.142067 10.966154 11.230354 3.276712 6.773161 1.972899 5.362579 4.196292 8.557734 8.309685 7.329157 7.109857 9.607039 9.924958 6.037036 5.870098 9.244383 8.842124 11.073274 11.783995 11.344679 10.998038 4.752965 4.628903 9.021376 9.229743 11.558815 12.634265 6.700263 6.941379 10.976450 11.383020 3.483611 3.607742 7.377503 7.300297 0.000000 2.513498 4.564255 7.535652 6.747013 8.972006 5.305879 7.036645 9.869249 8.482626 4.750181 6.063058 9.546965 4.568159 9.593805 9.506422 3.377018 3.785636 3.424777 2.312084 1.077485 7.699635 7.116154 7.397211 6.862801 9.032903 9.546386 5.494987 4.798244 7.124942 6.843678 9.975380 10.897176 8.869422 8.618152 5.546887 4.958156 6.338260 6.471276 9.637703 10.533131 4.413440 4.577415 9.672378 9.619585 2.595781 3.595299 4.318328 4.282565 3.203884 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3367684 0.1469579 0.1046946</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= 254 254 254 254 254 MxSgAt= 50 MxSgA2= 50.</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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= 16290 NPrTT= 80710 LenC2= 13841 LenP2D= 42158.</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= 260 RedAO= T EigKep= 1.68D-03 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 254 254 254 254 254 MxSgAt= 50 MxSgA2= 50.</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">-852.560544535575</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.663369439510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102824903934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.978131834577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314762395068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.770924260673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.207207573905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.986210337047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.215286076374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.116911787335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130701450289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.117609206622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000697419287</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.118015321528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000406114906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.118056831514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041509986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.118065220814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008389299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.117967994425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000097226389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.117968111304</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.117968128045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.117968207617</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.117968216363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.117968216759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.117968216815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.117968216805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-853.117968217</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.496738447885e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.950581863488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.764896445491e+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=584753645.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224570 IEndB=      224570 NGot=   939524096 MDV=   363660112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660112 LenY=   363592071</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=  33930 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">-5.95070732e-01 -5.02514861e-01 3.31130071e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="50">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="50">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009828197 -0.028072961 0.012655397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015333703 0.037939786 -0.019638389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008971412 0.006522114 -0.006313368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008415084 0.000160180 0.001075101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000562119 -0.002215564 0.005649001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003946919 -0.007960064 0.003218340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001585546 -0.004061107 0.004022726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003467209 0.002082264 -0.006522404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003606173 -0.001470450 -0.001904261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001652831 0.011442319 -0.004340695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002228695 0.001716538 -0.002449245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003339240 0.000045600 0.003660901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008997258 0.001781330 -0.000271536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001881963 0.010415764 0.006224908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003592629 -0.010507236 -0.005700139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005153279 0.002951941 0.000866204</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010554702 0.002385444 -0.003904909</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031456361 -0.010618287 0.006215574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059351186 -0.012617394 0.019446031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059134271 0.009129410 -0.016754583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736463 -0.001385096 0.008050485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004604103 -0.007866703 -0.001915044</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001841421 0.008186508 0.002143785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220485 0.002144885 -0.008159386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001042585 0.000423197 -0.007204271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002599176 0.007402247 0.002063111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000864320 -0.001948276 0.008871393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003597256 -0.008915355 -0.002386756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000538269 0.001758397 -0.008195276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051993 0.009228429 0.001705469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001232659 -0.002241043 0.006342782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005605395 0.007587989 -0.001870504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002453371 -0.007651636 -0.002084956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000549640 -0.000929240 0.007844029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003050908 0.006182034 0.001146135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000821601 0.002014694 -0.006483976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001098637 -0.001521063 0.008237442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002200382 -0.008202243 -0.002264330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000804686 0.002456467 -0.006617451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008655161 -0.003974650 0.001185696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003097082 0.005718536 0.002450422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001815615 0.000151142 -0.006120205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001260450 -0.000040131 -0.009330601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000106726 -0.000053790 0.009497299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000038675 -0.009472921 0.001352658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000182139 -0.006351784 0.006813486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002536822 -0.006417461 -0.002242335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000592300 -0.000905894 0.007188108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010623489 0.004436923 -0.003592167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006545504 0.001136211 -0.001659694</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059351186</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010183548</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">-853.133378926950</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133439331337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060404387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133439380601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133439341057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133439736463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000395406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133439752749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133439753058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133439753179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133439753217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</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">-853.133439753</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.484600689577e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.950763430660e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.765693956023e+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=584753645.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      224570 IEndB=      224570 NGot=   939524096 MDV=   363660112</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   363660112 LenY=   363592071</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=  33930 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="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                     <array dataType="xsd:string" dictRef="x:label" size="260">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 O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="260">-18.810597 -18.767659 -10.037643 -9.920691 -9.911443 -9.907064 -9.898988 -9.894257 -9.894117 -9.893627 -9.893272 -9.893120 -9.892966 -9.892057 -9.891198 -9.890170 -9.889356 -9.887513 -9.886639 -9.883814 -1.014481 -0.935188 -0.741074 -0.736224 -0.729271 -0.715173 -0.696824 -0.679025 -0.658010 -0.637550 -0.618420 -0.588655 -0.569368 -0.538928 -0.526741 -0.516051 -0.513872 -0.504472 -0.488031 -0.466480 -0.440635 -0.435620 -0.430559 -0.418100 -0.413248 -0.407818 -0.406232 -0.396223 -0.387037 -0.384572 -0.374398 -0.366597 -0.359956 -0.357351 -0.347154 -0.343798 -0.338530 -0.333526 -0.328960 -0.318217 -0.310086 -0.304315 -0.297088 -0.293498 -0.288420 -0.286364 -0.283650 -0.279452 -0.277504 -0.276191 -0.272761 -0.270935 -0.269822 -0.233517 -0.228114 -0.227620 -0.205533 -0.050604 -0.012524 0.013048 0.018450 0.037573 0.064487 0.071592 0.080738 0.086982 0.095385 0.100595 0.106295 0.111369 0.114466 0.117938 0.121719 0.125679 0.128485 0.133212 0.139239 0.145239 0.148049 0.151530 0.155261 0.162476 0.165710 0.168526 0.169690 0.174592 0.176579 0.180832 0.184478 0.187120 0.189042 0.195415 0.200036 0.203160 0.206464 0.208461 0.215155 0.218820 0.222734 0.226355 0.230410 0.235305 0.239515 0.243361 0.247450 0.253158 0.257132 0.262668 0.267050 0.275578 0.277267 0.285336 0.293683 0.296148 0.301362 0.304104 0.310459 0.315205 0.325263 0.328796 0.332188 0.341462 0.342368 0.345819 0.356357 0.358841 0.366312 0.369527 0.381477 0.390231 0.391170 0.396083 0.398511 0.406853 0.415372 0.422650 0.438597 0.444344 0.452632 0.456756 0.462432 0.470855 0.479610 0.486662 0.491381 0.494991 0.500406 0.510210 0.512021 0.519659 0.527747 0.531430 0.541535 0.545155 0.560176 0.565511 0.577037 0.597400 0.610390 0.624349 0.641275 0.651570 0.665191 0.678593 0.717865 0.757878 0.772726 0.787937 0.808683 0.819618 0.848240 0.859969 0.861996 0.864274 0.885689 0.898929 0.913483 0.924372 0.936824 0.955924 0.962555 0.974000 0.979798 0.991951 1.002413 1.010997 1.015814 1.020343 1.040395 1.042875 1.050260 1.084377 1.093208 1.101894 1.108538 1.121056 1.131162 1.146608 1.151193 1.154807 1.166768 1.173642 1.185675 1.197061 1.227710 1.249635 1.265022 1.301391 1.319825 1.339570 1.350890 1.373430 1.381232 1.400109 1.414729 1.473188 1.512699 1.539977 1.566279 1.692745 22.391096 22.396314 22.439204 22.519952 22.527298 22.574029 22.586489 22.614439 22.632445 22.656372 22.664227 22.676718 22.677134 22.689690 22.697126 22.707959 22.737063 22.782662 41.450848 41.526035</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="260">29.116361 29.117167 15.957849 15.957725 15.955326 15.953256 15.957999 15.957983 15.958025 15.955577 15.958111 15.957633 15.957626 15.958466 15.954587 15.957784 15.958426 15.957669 15.958101 15.957664 2.510509 2.860313 1.352400 1.358876 1.411498 1.388661 1.468296 1.484327 1.565138 1.571518 1.534761 1.541145 1.556526 1.590750 1.416190 1.378486 1.183466 1.326074 1.098725 1.268764 1.637683 0.947325 0.869407 1.004209 1.626548 1.691126 1.043856 1.081822 1.031846 1.087917 1.116676 1.254900 1.221868 1.270212 1.251586 1.661501 1.207062 1.484807 1.357022 1.251737 1.177295 1.173489 1.162959 1.168370 1.160489 1.343786 1.201205 1.209728 1.238594 2.104723 1.314140 1.346766 1.204876 2.374548 1.141616 1.264498 1.214083 2.261793 1.368417 1.370420 1.283679 1.566278 1.050314 1.032975 0.906162 0.989692 1.044947 1.098322 1.025648 1.090611 1.189351 1.234406 1.113510 1.100160 1.155231 1.593604 1.232777 1.352264 1.183165 1.244477 1.286957 1.151471 1.271163 1.252368 1.199782 1.232679 1.258343 1.459619 1.229333 1.301483 1.235896 1.220532 1.349929 1.228328 1.252452 1.314665 1.359599 1.434038 1.335146 1.487012 1.549073 1.634604 1.249093 1.320227 1.328080 1.341121 1.461140 1.528423 1.604623 1.386419 1.134254 1.248250 1.414464 1.300819 1.172465 1.273004 1.248596 1.442178 1.580506 1.568039 1.828639 1.613443 1.592272 1.525882 1.767783 1.660223 1.591411 1.702727 1.775263 1.872481 1.577033 1.560519 1.673258 1.789369 1.905779 2.024306 1.831311 2.185935 2.156364 2.034034 1.613270 2.226354 2.307918 2.548294 1.989798 2.188043 2.767981 1.925154 2.124140 1.871944 1.774403 1.706194 1.897543 1.839005 1.937021 1.878138 2.253524 1.695168 1.857737 2.733209 1.796893 2.583798 2.559230 2.140335 2.217661 2.102469 2.546723 2.076697 2.667047 2.781607 3.014634 2.947722 3.263073 2.805063 3.056548 2.630476 3.007134 3.049861 2.921149 2.903256 3.104024 3.047776 2.940855 2.702570 3.058938 3.047461 3.058109 2.966628 2.752179 2.948532 2.834728 3.000669 2.605784 2.771879 2.655511 2.652587 2.677368 2.611426 2.591026 2.645066 2.660947 2.653759 2.666044 2.719869 2.702732 2.808376 2.680680 2.713132 2.745901 2.780200 2.784043 2.796401 2.758862 3.164109 2.835614 2.908994 2.882092 3.026424 4.595826 5.162859 57.400270 57.387377 57.395907 57.414198 57.409093 57.415717 57.412244 57.409703 57.402938 57.397012 57.379383 57.379795 57.376477 57.376379 57.378425 57.373754 57.396708 57.438685 105.855059 105.842614</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.484600689577D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9698.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T05:23:30.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.397064 -0.218210 -0.364144 -0.385528 -0.406995 -0.367997 -0.366117 -0.499539 -0.397914 -0.376331 -0.369264 -0.495051 -0.385970 -0.195353 -0.195610 -0.496350 -0.508144 0.153484 0.217576 -0.527936 0.195668 0.214853 0.195969 0.193841 0.203013 0.209611 0.191633 0.183804 0.193377 0.213350 0.209241 0.211645 0.204038 0.199212 0.214054 0.213934 0.194272 0.191066 0.207240 0.209916 0.213158 0.217596 0.238910 0.237561 0.261352 0.246279 0.231753 0.233194 0.375913 0.277002</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.90706 -9.89899 -9.89426 -9.89412 -9.89363 -9.89327 -9.89312 -9.89297 -9.89206 -9.89120 -9.89017 -9.88936 -9.88751 -9.88664 -9.88381 -1.01448 -0.93519 -0.74107 -0.73622 -0.72927 -0.71517 -0.69682 -0.67903 -0.65801 -0.63755 -0.61842 -0.58866 -0.56937 -0.53893 -0.52674 -0.51605 -0.51387 -0.50447 -0.48803 -0.46648 -0.44064 -0.43562 -0.43056 -0.41810 -0.41325 -0.40782 -0.40623 -0.39622 -0.38704 -0.38457 -0.37440 -0.36660 -0.35996 -0.35735 -0.34715 -0.34380 -0.33853 -0.33353 -0.32896 -0.31822 -0.31009 -0.30431 -0.29709 -0.29350 -0.28842 -0.28636 -0.28365 -0.27945 -0.27750 -0.27619 -0.27276 -0.27094 -0.26982 -0.23352 -0.22811 -0.22762 -0.20553</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.05060 -0.01252 0.01305 0.01845 0.03757 0.06449 0.07159 0.08074 0.08698 0.09538 0.10059 0.10629 0.11137 0.11447 0.11794 0.12172 0.12568 0.12849 0.13321 0.13924 0.14524 0.14805 0.15153 0.15526 0.16248 0.16571 0.16853 0.16969 0.17459 0.17658 0.18083 0.18448 0.18712 0.18904 0.19542 0.20004 0.20316 0.20646 0.20846 0.21516 0.21882 0.22273 0.22636 0.23041 0.23531 0.23952 0.24336 0.24745 0.25316 0.25713 0.26267 0.26705 0.27558 0.27727 0.28534 0.29368 0.29615 0.30136 0.30410 0.31046 0.31520 0.32526 0.32880 0.33219 0.34146 0.34237 0.34582 0.35636 0.35884 0.36631 0.36953 0.38148 0.39023 0.39117 0.39608 0.39851 0.40685 0.41537 0.42265 0.43860 0.44434 0.45263 0.45676 0.46243 0.47085 0.47961 0.48666 0.49138 0.49499 0.50041 0.51021 0.51202 0.51966 0.52775 0.53143 0.54153 0.54515 0.56018 0.56551 0.57704 0.59740 0.61039 0.62435 0.64127 0.65157 0.66519 0.67859 0.71787 0.75788 0.77273 0.78794 0.80868 0.81962 0.84824 0.85997 0.86200 0.86427 0.88569 0.89893 0.91348 0.92437 0.93682 0.95592 0.96255 0.97400 0.97980 0.99195 1.00241 1.01100 1.01581 1.02034 1.04039 1.04287 1.05026 1.08438 1.09321 1.10189 1.10854 1.12106 1.13116 1.14661 1.15119 1.15481 1.16677 1.17364 1.18568 1.19706 1.22771 1.24963 1.26502 1.30139 1.31983 1.33957 1.35089 1.37343 1.38123 1.40011 1.41473 1.47319 1.51270 1.53998 1.56628 1.69275 22.39110 22.39631 22.43920 22.51995 22.52730 22.57403 22.58649 22.61444 22.63244 22.65637 22.66423 22.67672 22.67713 22.68969 22.69713 22.70796 22.73706 22.78266 41.45085 41.52603</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="260">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="260">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="260">1.13238 0.85937 0.95231 0.89713 1.03852 1.15238 1.24982 0.26117 0.39921 0.49594 1.13255 0.85916 0.97824 0.85246 1.24102 1.10756 1.02567 0.39705 0.29962 0.33642 1.17430 0.81418 0.72325 0.62319 0.85850 0.89776 0.89867 0.04377 0.14966 0.17398 1.17430 0.81421 0.72319 0.62113 0.86148 0.88895 0.90220 0.05425 0.15962 0.18180 1.17433 0.81422 0.72431 0.62716 0.84868 0.89145 0.90484 0.05111 0.17258 0.18753 1.17430 0.81418 0.72234 0.62976 0.86122 0.89179 0.89991 0.05226 0.13893 0.17039 1.17430 0.81419 0.72345 0.62413 0.86100 0.88894 0.90584 0.04743 0.12956 0.18498 1.17429 0.81420 0.72430 0.66071 0.87246 0.88447 0.90664 0.12390 0.13628 0.17838 1.17433 0.81423 0.72432 0.62676 0.85886 0.87928 0.90682 0.07381 0.14542 0.19002 1.17428 0.81425 0.72281 0.62354 0.85911 0.88836 0.91286 0.06958 0.13587 0.18479 1.17430 0.81423 0.72311 0.62221 0.85830 0.88673 0.90896 0.05039 0.14364 0.18314 1.17429 0.81421 0.72428 0.65987 0.89618 0.86257 0.90433 0.17082 0.09252 0.17820 1.17432 0.81420 0.72599 0.62254 0.85254 0.87551 0.91906 0.05604 0.12676 0.20236 1.17448 0.81409 0.75653 0.47795 0.76673 0.89563 0.90987 0.23410 0.02899 0.12291 1.17448 0.81410 0.75585 0.47969 0.76752 0.89615 0.90987 0.23695 0.03040 0.12461 1.17422 0.81414 0.72513 0.65149 0.84569 0.93464 0.91408 0.07208 0.15733 0.19106 1.17425 0.81424 0.72675 0.64821 0.84260 0.90749 0.93684 0.08043 0.15281 0.21136 1.17474 0.81389 0.81175 0.25390 0.88288 0.77759 0.74226 0.12427 0.07285 0.16686 1.17460 0.81391 0.76096 0.28931 0.92994 0.80332 0.78593 -0.04742 0.13729 0.16982 1.17453 0.81401 0.73993 0.58130 0.95391 0.81086 0.79144 0.18157 0.23635 0.25570 0.51365 0.29592 0.51414 0.28202 0.51353 0.29207 0.51316 0.29769 0.51376 0.29325 0.51442 0.28218 0.51371 0.29287 0.51430 0.30066 0.51328 0.29541 0.51402 0.27931 0.51307 0.28578 0.51116 0.28300 0.51425 0.28388 0.51379 0.29291 0.51230 0.26738 0.51239 0.27711 0.51309 0.29935 0.51349 0.29342 0.51311 0.28501 0.51121 0.28223 0.51378 0.28178 0.51327 0.27431 0.51561 0.26217 0.51552 0.26101 0.50445 0.22004 0.50466 0.24656 0.50783 0.26094 0.50736 0.26597 0.47290 0.15139 0.49335 0.19784</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="50">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="50">-0.438219 -0.229747 -0.357266 -0.381149 -0.396205 -0.355074 -0.353814 -0.475646 -0.393845 -0.385434 -0.365003 -0.477274 -0.369313 -0.181304 -0.189618 -0.479854 -0.494968 0.179007 0.182324 -0.539580 0.190427 0.203834 0.194401 0.189151 0.192997 0.203394 0.193413 0.185042 0.191302 0.206671 0.201151 0.205843 0.201870 0.193302 0.220315 0.210506 0.187555 0.193090 0.201875 0.206562 0.204444 0.212416 0.222227 0.223473 0.275516 0.248782 0.231234 0.226679 0.375708 0.308805</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">-7.53878672e-01 -4.14096228e-01 3.01507525e-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">-1.9162 -1.0525 0.7664</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3166</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.2121 -128.1968 -123.2289</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4093 2.9278 4.0875</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6662 -1.6508 3.3170 -2.4093 2.9278 4.0875</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">119.1193 -5.6062 -0.6741 -51.4445 -57.4963 9.9734 -0.6270 1.3444 7.1934 21.0997</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8274.9907 -4121.3284 -300.3103 -185.0765 16.8269 75.9076 58.0313 16.9014 22.2472 -2417.1100 -1531.4364 -744.5524 122.8433 46.4902 23.4291</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">-853.1334398</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.229E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.676E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2387533,-1.2273645,2.4661178,-1.7912844,2.1767484,3.0389486</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H30O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7538787 -0.4140962 0.3015075</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="5.66189942"
                        y3="-0.22061256"
                        z3="-0.04238879">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000017848 0.000057166 0.000005104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016827 0.000041949 0.000005265</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014437 -0.000002966 0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000028380 0.000006106 -0.000002002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000002304 0.000013774 0.000004014</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010340 0.000000260 0.000007591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000018395 -0.000003974 -0.000001998</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000004110 0.000000364 -0.000006653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000016392 -0.000009440 -0.000004172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000036072 0.000005845 -0.000025468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000003413 -0.000002613 -0.000013481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000010222 -0.000004744 0.000013233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000002576 -0.000003722 -0.000017789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000015 0.000003116 0.000003925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002807 -0.000001723 -0.000014186</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004082 -0.000031132 0.000092995</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002466 -0.000009830 -0.000016350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000004013 -0.000103065 -0.000061028</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000028657 -0.000008018 0.000017918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021052 0.000015967 0.000014057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000231 -0.000001425 0.000000975</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001334 -0.000001130 -0.000010989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000007494 0.000005343 -0.000001957</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000196 -0.000001423 -0.000009857</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001493 -0.000001706 -0.000006216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005184 0.000001784 -0.000002925</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001642 -0.000006098 -0.000001065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003224 -0.000004991 0.000000177</array>
                     </property>
                     <property dictRef="cc:force">
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                        y3="-2.42362702"
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               <bondArray>
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                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
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                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
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                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10,19H,3-8,11-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,13,11,7,9,12,15,14,8,5,3,4,6,10,16,18,1,2/CRV:1.2,2.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCCCCCC3C3CCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s7;s6;s7;s9;s11;s8;s12s14;s10;s13;s1s2s16;s17;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s1;s20;/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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000178100</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Sep-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">144</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H30O2)]</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">
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                        id="a39"
                        x3="-4.90439"
                        y3="-0.8364"
                        z3="-1.52196"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.00204"
                        y3="-1.24579"
                        z3="-0.18073"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.12435"
                        y3="-1.67278"
                        z3="0.43525"/>
                  <atom elementType="H"
                        id="a42"
                        x3="0.07337"
                        y3="-2.37266"
                        z3="-1.19591"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.23337"
                        y3="1.49999"
                        z3="-1.49491"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.6615"
                        y3="0.36271"
                        z3="1.35292"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.12789"
                        y3="-0.19663"
                        z3="0.07243"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.6061"
                        y3="0.80395"
                        z3="1.44067"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.76031"
                        y3="-4.61157"
                        z3="-0.29936"/>
                  <atom elementType="H"
                        id="a48"
                        x3="0.68292"
                        y3="-3.99916"
                        z3="1.36569"/>
                  <atom elementType="H"
                        id="a49"
                        x3="6.57557"
                        y3="-0.07308"
                        z3="-0.41106"/>
                  <atom elementType="H"
                        id="a50"
                        x3="4.46106"
                        y3="-2.42363"
                        z3="0.10726"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a1 a49" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a8 a31" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a36" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a11 a38" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a13 a42" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a43" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a48" order="S"/>
                  <bond atomRefs2="a17 a47" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10,19H,3-8,11-17H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,13,11,7,9,12,15,14,8,5,3,4,6,10,16,18,1,2/CRV:1.2,2.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCCCCCC3C3CCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s7;s6;s7;s9;s11;s8;s12s14;s10;s13;s1s2s16;s17;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s1;s20;/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-682.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=000178100-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000178100</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="50">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="50">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000109 0.000024 0.040615 0.010001</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.129867e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1483.4759759080</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">600</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">260</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">50</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="5.661899"
                                 y3="-0.220613"
                                 z3="-0.042389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.388274"
                                 y3="1.948105"
                                 z3="-0.820458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.360071"
                                 y3="2.349217"
                                 z3="0.454257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.063689"
                                 y3="2.691414"
                                 z3="-0.039877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.458915"
                                 y3="3.283251"
                                 z3="-0.098514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.119907"
                                 y3="1.682519"
                                 z3="0.465844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.538391"
                                 y3="-1.870321"
                                 z3="-0.357361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.899026"
                                 y3="2.818982"
                                 z3="0.268652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.015495"
                                 y3="-2.115121"
                                 z3="0.019266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.531632"
                                 y3="1.911212"
                                 z3="-0.117889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.575589"
                                 y3="-2.98885"
                                 z3="0.102159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.957669"
                                 y3="-0.956493"
                                 z3="-0.421464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.097656"
                                 y3="-2.602069"
                                 z3="-0.125792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.27606"
                                 y3="1.507532"
                                 z3="-0.392504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.62683"
                                 y3="0.362368"
                                 z3="0.250379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.509154"
                                 y3="0.808426"
                                 z3="0.335196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.904984"
                                 y3="-3.704243"
                                 z3="0.320245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.900416"
                                 y3="0.955031"
                                 z3="-0.240215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.307351"
                                 y3="-3.255564"
                                 z3="0.230303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.46509"
                                 y3="-2.83144"
                                 z3="0.159221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.384041"
                                 y3="2.371811"
                                 z3="1.564275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.598757"
                                 y3="1.306698"
                                 z3="0.161197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.34089"
                                 y3="3.71748"
                                 z3="0.279592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.069988"
                                 y3="2.698451"
                                 z3="-1.150049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.369938"
                                 y3="3.339379"
                                 z3="-1.203666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.300692"
                                 y3="4.312982"
                                 z3="0.28124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.163785"
                                 y3="1.71996"
                                 z3="1.574746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.783571"
                                 y3="0.656942"
                                 z3="0.203657">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.456512"
                                 y3="-1.742126"
                                 z3="-1.457198">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.212824"
                                 y3="-0.908772"
                                 z3="0.087859">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.989558"
                                 y3="2.724453"
                                 z3="1.369199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.612153"
                                 y3="3.609781"
                                 z3="-0.045035">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.368489"
                                 y3="-3.061139"
                                 z3="-0.439774">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.095834"
                                 y3="-2.250103"
                                 z3="1.118171">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.918009"
                                 y3="2.903795"
                                 z3="0.181531">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.478281"
                                 y3="1.921458"
                                 z3="-1.223953">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.737939"
                                 y3="-3.193171"
                                 z3="1.18137">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.808547"
                                 y3="-3.932379"
                                 z3="-0.434102">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.904389"
                                 y3="-0.836399"
                                 z3="-1.521959">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.002044"
                                 y3="-1.24579"
                                 z3="-0.180726">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.124348"
                                 y3="-1.672776"
                                 z3="0.435245">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.073366"
                                 y3="-2.372662"
                                 z3="-1.195913">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.23337"
                                 y3="1.49999"
                                 z3="-1.494914">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.661495"
                                 y3="0.362711"
                                 z3="1.35292">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.127886"
                                 y3="-0.196633"
                                 z3="0.072429">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.606101"
                                 y3="0.803946"
                                 z3="1.44067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.760313"
                                 y3="-4.611565"
                                 z3="-0.299361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="0.682915"
                                 y3="-3.99916"
                                 z3="1.365691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.575569"
                                 y3="-0.073077"
                                 z3="-0.411056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="4.461063"
                                 y3="-2.423627"
                                 z3="0.107257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10,19H,3-8,11-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,13,11,7,9,12,15,14,8,5,3,4,6,10,16,18,1,2/CRV:1.2,2.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCCCCCC3C3CCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s7;s6;s7;s9;s11;s8;s12s14;s10;s13;s1s2s16;s17;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.531611 5.051350 5.551898 3.098583 2.551296 6.150482 5.633606 7.014427 7.383396 8.504085 8.130588 1.770235 0.000000 8.067917 9.012377 5.602637 6.274205 6.640930 5.696632 2.181364 6.453630 2.774876 6.780268 1.110316 4.235383 2.179129 5.569178 4.674858 6.652877 2.826265 7.955893 4.156055 5.314805 5.589355 4.616161 7.272677 6.589031 6.982981 7.580848 5.719581 4.705030 3.095791 2.576773 6.334299 7.486343 3.092787 2.540283 7.736312 7.051349 0.000000 8.350941 9.301806 6.359934 6.894586 7.252649 6.396313 2.188754 7.102453 2.894579 7.285925 1.109997 4.332785 2.189047 5.973523 5.182286 7.165542 2.825657 8.302683 4.223758 5.419903 6.626955 5.276961 7.978081 6.928880 7.333884 8.290953 6.694712 5.309207 2.502757 3.094848 7.233403 8.055790 2.704144 3.235937 8.333823 7.298504 1.777966 0.000000 10.687131 10.685714 5.159047 6.270872 4.997805 6.825573 2.832531 4.192714 2.191036 8.050788 4.283890 1.108310 5.307688 2.676654 2.157606 8.771669 6.735507 10.049194 7.805894 8.766683 5.675412 4.284050 7.176096 6.113747 4.895087 6.045402 7.276489 6.128679 2.610869 3.137080 4.677112 4.694169 2.531360 3.102033 8.836336 7.886596 4.784221 4.511404 0.000000 11.709726 11.846922 5.905522 7.232878 5.750890 7.727563 3.523937 4.598586 2.177639 9.099134 4.765688 1.110120 6.058408 3.256479 2.159453 9.744171 7.348605 11.122535 8.558866 9.605023 6.120296 5.101083 8.067140 7.305217 5.938213 6.694279 7.951507 7.057812 3.800859 3.813647 4.713300 5.052403 2.455830 2.515833 9.844675 9.112392 4.881618 4.986720 1.780829 0.000000 5.744683 6.511258 4.287224 4.390396 5.614299 3.500011 2.785216 6.032510 4.184138 4.352694 2.175496 5.203259 1.107986 5.492096 5.172009 4.198010 2.179329 5.492945 2.704204 3.546724 4.461909 3.452747 5.396849 4.650133 5.833454 6.460173 3.726869 2.432241 3.201092 2.483295 6.093613 7.111295 4.783178 4.313888 5.367859 4.605698 2.517224 3.098008 5.460620 6.172067 0.000000 6.098658 6.859901 5.203263 5.194360 6.293336 4.505683 2.788690 6.699106 4.273379 5.055372 2.187174 5.283618 1.107716 5.883781 5.627077 4.926282 2.182529 5.940312 2.793617 3.681122 5.679146 4.263266 6.272042 5.071322 6.212665 7.246790 5.061138 3.411992 2.620330 3.002950 7.004836 7.685586 4.558050 4.769930 6.150638 4.921775 3.099280 2.560209 5.219622 6.261873 1.775702 0.000000 10.148234 9.655658 3.574395 4.690559 2.877263 5.703987 3.940302 2.227485 3.925460 6.915964 5.455651 2.776907 5.983771 1.103262 2.120151 7.985878 7.535352 9.235654 8.268779 8.986865 4.270525 3.117892 5.384235 4.480416 2.634494 3.847453 6.212929 5.363354 3.697291 3.519931 3.124403 2.587826 4.683532 4.572781 7.478192 6.730328 5.951087 6.042824 2.430990 3.520597 5.725527 5.799553 0.000000 10.433581 10.403600 3.956413 5.448863 3.935425 5.996116 3.524069 2.791104 2.887144 7.503480 4.724424 2.230797 5.639604 2.122659 1.103086 8.245843 6.970812 9.711800 7.932024 8.812996 3.850047 3.419310 6.118036 5.840160 4.543998 4.725096 5.985417 5.572802 4.145968 3.035299 2.455522 3.535559 3.875868 2.683631 8.079489 7.748959 4.606615 5.457157 3.124387 2.595461 5.281063 6.033053 3.096264 0.000000 2.536726 3.241374 5.173867 4.212212 6.584160 2.778123 5.923905 7.649178 7.396710 2.198807 5.469921 8.136186 4.028590 7.611751 7.776874 1.106596 4.160052 2.136806 3.171003 2.657715 5.401851 4.960750 4.809422 4.384827 6.660170 7.060431 3.128574 2.498324 5.992813 5.388002 7.802074 8.626169 8.041355 7.582377 3.109438 2.566886 5.821103 6.211340 8.213940 9.193500 3.366285 3.959026 7.715127 7.913721 0.000000 2.734134 3.098054 5.293745 4.278228 6.730562 2.811287 6.938256 7.858812 8.284327 2.193086 6.559484 8.938951 5.269967 8.123055 8.330242 1.109726 5.373561 2.126841 4.430729 3.857205 5.232112 5.383341 4.527514 4.775465 7.009563 6.967626 2.611889 3.085205 7.185777 6.214772 7.835017 8.810206 9.059196 8.291624 2.543279 3.101778 6.678544 7.434108 9.159495 9.957248 4.389491 5.433473 8.399966 8.279827 1.761230 0.000000 6.585745 8.044802 7.315494 7.340717 8.528299 6.350617 4.289432 8.788920 5.398342 6.761444 2.872431 6.787472 2.191874 7.925722 7.352791 6.110245 1.108185 6.937647 2.124290 3.270315 7.539160 6.387735 8.359671 7.391654 8.592657 9.452745 6.615382 5.292517 4.463433 4.764468 8.897333 9.824388 5.359864 5.582837 7.833744 6.818114 3.231976 2.660543 6.916319 7.554600 3.095251 2.507666 7.982313 7.541184 5.023470 6.360344 0.000000 6.407058 7.892377 6.731002 6.864608 8.065265 5.769069 4.228200 8.287626 5.238084 6.367987 2.778143 6.653415 2.187619 7.616189 6.961339 5.671193 1.108715 6.701512 2.116798 3.249560 6.700822 5.899912 7.800200 7.180712 8.353183 8.897733 5.743107 4.799973 4.787369 4.423647 8.187734 9.376773 5.445757 5.094792 7.351780 6.706960 2.558149 3.074264 7.039854 7.393316 2.567059 3.094973 7.911610 6.898464 4.702087 5.623208 1.775790 0.000000 0.996230 2.379592 8.342101 7.084121 9.642848 5.797872 9.289631 10.887752 10.794710 4.514064 8.672168 11.567027 7.142066 10.966153 11.230354 3.276712 6.773160 1.972899 5.362579 4.196291 8.557733 8.309685 7.329157 7.109857 9.607038 9.924958 6.037035 5.870097 9.244383 8.842124 11.073274 11.783995 11.344679 10.998037 4.752964 4.628903 9.021376 9.229742 11.558815 12.634265 6.700262 6.941379 10.976450 11.383019 3.483610 3.607741 7.377503 7.300296 0.000000 2.513498 4.564254 7.535652 6.747013 8.972006 5.305878 7.036645 9.869249 8.482627 4.750181 6.063058 9.546965 4.568159 9.593805 9.506422 3.377018 3.785636 3.424777 2.312085 1.077485 7.699634 7.116154 7.397210 6.862801 9.032903 9.546387 5.494987 4.798244 7.124943 6.843678 9.975381 10.897176 8.869422 8.618152 5.546887 4.958156 6.338260 6.471276 9.637703 10.533131 4.413440 4.577416 9.672378 9.619585 2.595780 3.595299 4.318329 4.282565 3.203883 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H30O2</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="-5.685237"
                                 y3="0.17609"
                                 z3="-0.009654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.39048"
                                 y3="-1.99942"
                                 z3="-0.76057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.369438"
                                 y3="-2.304132"
                                 z3="0.479028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.053019"
                                 y3="-2.669597"
                                 z3="-0.002024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.476032"
                                 y3="-3.232449"
                                 z3="-0.067882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.118151"
                                 y3="-1.666556"
                                 z3="0.496597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.492975"
                                 y3="1.917801"
                                 z3="-0.395387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.912655"
                                 y3="-2.746429"
                                 z3="0.284502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.969242"
                                 y3="2.184948"
                                 z3="-0.030859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.530439"
                                 y3="-1.919584"
                                 z3="-0.075619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.519685"
                                 y3="3.030943"
                                 z3="0.055028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.92249"
                                 y3="1.031721"
                                 z3="-0.461833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.045135"
                                 y3="2.623806"
                                 z3="-0.158955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.270284"
                                 y3="-1.439548"
                                 z3="-0.396193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.611202"
                                 y3="-0.281885"
                                 z3="0.229371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.518299"
                                 y3="-0.822442"
                                 z3="0.368659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.967875"
                                 y3="3.719948"
                                 z3="0.278433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.91105"
                                 y3="-0.993044"
                                 z3="-0.196445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.36533"
                                 y3="3.253648"
                                 z3="0.202812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.51836"
                                 y3="2.815027"
                                 z3="0.144263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.400127"
                                 y3="-2.311672"
                                 z3="1.589085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.594055"
                                 y3="-1.26287"
                                 z3="0.170776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.31619"
                                 y3="-3.694511"
                                 z3="0.332647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.065689"
                                 y3="-2.691478"
                                 z3="-1.111948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.381302"
                                 y3="-3.304319"
                                 z3="-1.171644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.332223"
                                 y3="-4.258826"
                                 z3="0.326405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.155135"
                                 y3="-1.689753"
                                 z3="1.60614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.795512"
                                 y3="-0.640673"
                                 z3="0.218855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.406227"
                                 y3="1.77403"
                                 z3="-1.492923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.18141"
                                 y3="0.958498"
                                 z3="0.064456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.008458"
                                 y3="-2.636207"
                                 z3="1.383141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.63326"
                                 y3="-3.532889"
                                 z3="-0.022943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.308335"
                                 y3="3.128861"
                                 z3="-0.504479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.054365"
                                 y3="2.335474"
                                 z3="1.065664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.903289"
                                 y3="-2.912572"
                                 z3="0.239214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.483402"
                                 y3="-1.943918"
                                 z3="-1.181749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.685876"
                                 y3="3.2515"
                                 z3="1.130452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.738333"
                                 y3="3.969928"
                                 z3="-0.495055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.864239"
                                 y3="0.896377"
                                 z3="-1.560304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.964749"
                                 y3="1.336459"
                                 z3="-0.231185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.162585"
                                 y3="1.699513"
                                 z3="0.415648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.129378"
                                 y3="2.378186"
                                 z3="-1.224906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.221099"
                                 y3="-1.447177"
                                 z3="-1.498332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.652278"
                                 y3="-0.267151"
                                 z3="1.331593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-3.150493"
                                 y3="0.183447"
                                 z3="0.09034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.608864"
                                 y3="-0.804394"
                                 z3="1.474536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.837562"
                                 y3="4.620584"
                                 z3="-0.35398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.743239"
                                 y3="4.03134"
                                 z3="1.31854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-6.599224"
                                 y3="0.012925"
                                 z3="-0.370874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.50972"
                                 y3="2.394872"
                                 z3="0.103649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a1 a49" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a8 a31" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a36" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a11 a38" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a13 a42" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a43" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a48" order="S"/>
                           <bond atomRefs2="a17 a47" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h1,9-10,19H,3-8,11-17H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,19,17,13,11,7,9,12,15,14,8,5,3,4,6,10,16,18,1,2/CRV:1.2,2.2,9.3,10.3,18.3,20.1/rA:50OO1CCCCCCCCCCCC3C3CCC3C2C2HHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;;s5;s7;s6;s7;s9;s11;s8;s12s14;s10;s13;s1s2s16;s17;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s1;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3367684 0.1469580 0.1046946</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= 16290 NPrTT= 80710 LenC2= 13841 LenP2D= 42158.</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= 260 RedAO= T EigKep= 1.68D-03 NBF= 260</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260</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= 254 254 254 254 254 MxSgAt= 50 MxSgA2= 50.</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">-852.613841094751</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.681266121924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067425027173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.971912070353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290645948428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.543542074455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.428369995897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.976682201044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.433140126589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.131713949870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155031748826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.132494343444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000780393574</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133253999792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000759656348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133357956262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103956470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133376517893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018561632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133432905855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056387961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133434907917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002002062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133433933812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000974105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133435089625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001155813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133435131601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133435132655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133435132669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-853.133435132693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</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">-853.133435133</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.484600876923e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.950763484957e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.765693986224e+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">IVT=      225010 IEndB=      225010 NGot=   402653184 MDV=   402512675</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402512675 LenY=   402444634</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">Fock matrices will be formed incrementally for  20 cycles.</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=    50.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     51 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=11111111111111111111111111111111111111111111111111</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= 402652420 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 730000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 2.38D+02 7.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 150 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 1.07D+02 4.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 4.72D-01 1.10D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">150 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 9.79D-05 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 6.42D-09 7.03D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 5.05D-13 7.92D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 667 with 153 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 200.41 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">241.608 7.162 214.225 4.142 7.740 145.388</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">337.417 37.853 350.584 14.048 29.776 268.022</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">PT6587.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-14T05:58:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.81060 -18.76766 -10.03764 -9.92069 -9.91144 -9.90706 -9.89899 -9.89426 -9.89412 -9.89363 -9.89327 -9.89312 -9.89297 -9.89206 -9.89120 -9.89017 -9.88936 -9.88751 -9.88664 -9.88381 -1.01448 -0.93519 -0.74107 -0.73622 -0.72927 -0.71517 -0.69682 -0.67903 -0.65801 -0.63755 -0.61842 -0.58866 -0.56937 -0.53893 -0.52674 -0.51605 -0.51387 -0.50447 -0.48803 -0.46648 -0.44064 -0.43562 -0.43056 -0.41810 -0.41325 -0.40782 -0.40623 -0.39622 -0.38704 -0.38457 -0.37440 -0.36660 -0.35996 -0.35735 -0.34715 -0.34380 -0.33853 -0.33353 -0.32896 -0.31822 -0.31009 -0.30431 -0.29709 -0.29350 -0.28842 -0.28636 -0.28365 -0.27945 -0.27750 -0.27619 -0.27276 -0.27093 -0.26982 -0.23352 -0.22811 -0.22762 -0.20554</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="183">-0.05060 -0.01252 0.01305 0.01845 0.03757 0.06449 0.07159 0.08074 0.08698 0.09538 0.10060 0.10630 0.11137 0.11447 0.11794 0.12172 0.12568 0.12849 0.13321 0.13924 0.14524 0.14805 0.15153 0.15526 0.16248 0.16571 0.16853 0.16969 0.17459 0.17658 0.18083 0.18448 0.18712 0.18904 0.19542 0.20004 0.20316 0.20647 0.20846 0.21515 0.21882 0.22273 0.22636 0.23041 0.23531 0.23952 0.24336 0.24745 0.25316 0.25713 0.26267 0.26705 0.27558 0.27727 0.28534 0.29368 0.29615 0.30136 0.30411 0.31046 0.31520 0.32526 0.32879 0.33219 0.34146 0.34237 0.34582 0.35636 0.35884 0.36631 0.36953 0.38148 0.39023 0.39117 0.39608 0.39851 0.40685 0.41537 0.42265 0.43860 0.44434 0.45263 0.45675 0.46243 0.47085 0.47961 0.48666 0.49138 0.49499 0.50041 0.51021 0.51202 0.51966 0.52775 0.53143 0.54153 0.54515 0.56018 0.56551 0.57704 0.59740 0.61039 0.62435 0.64127 0.65157 0.66519 0.67859 0.71787 0.75788 0.77273 0.78794 0.80868 0.81962 0.84824 0.85997 0.86200 0.86427 0.88569 0.89893 0.91348 0.92437 0.93683 0.95593 0.96255 0.97400 0.97980 0.99195 1.00241 1.01100 1.01581 1.02034 1.04040 1.04288 1.05026 1.08438 1.09321 1.10190 1.10854 1.12106 1.13116 1.14661 1.15119 1.15481 1.16677 1.17364 1.18568 1.19706 1.22771 1.24963 1.26502 1.30139 1.31983 1.33957 1.35089 1.37343 1.38123 1.40011 1.41473 1.47319 1.51270 1.53998 1.56628 1.69274 22.39110 22.39632 22.43920 22.51995 22.52730 22.57403 22.58649 22.61444 22.63245 22.65637 22.66423 22.67672 22.67713 22.68969 22.69713 22.70796 22.73706 22.78266 41.45085 41.52603</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="50">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="50">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="50">-0.438216 -0.229747 -0.357266 -0.381130 -0.396213 -0.355097 -0.353807 -0.475669 -0.393844 -0.385432 -0.365014 -0.477261 -0.369304 -0.181246 -0.189664 -0.479852 -0.494970 0.179005 0.182333 -0.539578 0.190423 0.203838 0.194393 0.189149 0.192995 0.203398 0.193416 0.185049 0.191299 0.206671 0.201151 0.205841 0.201870 0.193305 0.220318 0.210508 0.187555 0.193090 0.201874 0.206562 0.204440 0.212415 0.222212 0.223490 0.275509 0.248783 0.231234 0.226677 0.375707 0.308797</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.062510 -0.229747 0.036995 0.002412 0.000180 0.023367 0.044164 -0.068676 0.001331 0.045395 0.015631 -0.068826 0.047551 0.040966 0.033826 0.044441 -0.037059 0.179005 0.182333 -0.230782</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">7.50670856e-01 4.26891151e-01 2.91493065e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.41608071e+02 7.16231882e+00 2.14224717e+02 4.14212616e+00 7.74025762e+00 1.45387818e+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">-6.2456 -4.1845 -0.0003 0.0000 0.0002 4.2142 17.3244 28.6973 36.3100</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="144">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="144">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="144">17.1902 28.6964 36.3001 41.7942 49.2660 54.8375 59.6320 61.9911 69.5019 85.2512 100.3928 106.9351 115.6395 124.7780 130.1128 144.4790 148.5119 173.4531 197.8013 204.9506 220.8476 249.4299 279.8516 327.5420 332.0715 357.2988 380.7609 411.6672 451.3097 463.1390 488.6715 499.3634 515.4115 524.7404 589.7261 640.7196 679.1395 689.5719 718.8420 722.2178 729.3059 738.9757 769.1021 790.6217 820.5253 833.0288 853.5504 856.7721 881.2254 905.0252 931.5759 935.9060 968.9949 972.6220 986.0941 994.1597 1005.4507 1012.4765 1030.1599 1044.6313 1047.3754 1057.0805 1068.1888 1079.0607 1087.2512 1087.5499 1096.8262 1106.9369 1114.7458 1120.5788 1164.2926 1175.4475 1192.4492 1211.0868 1221.1557 1228.5272 1240.3144 1246.9091 1255.3061 1264.8892 1277.9427 1279.6191 1281.0771 1284.1120 1286.3541 1289.1616 1290.6108 1297.2289 1299.3495 1313.3289 1321.8492 1324.4117 1338.9149 1349.1950 1354.6188 1356.0602 1358.0590 1375.6974 1439.2216 1456.5930 1458.6208 1458.8792 1460.0919 1460.8628 1462.5400 1465.3189 1466.6267 1472.5345 1477.7837 1484.2491 1487.7717 1673.8829 1682.1548 2130.9885 2950.3407 2952.8034 2954.2982 2954.6418 2955.9417 2961.1513 2961.2762 2966.9034 2967.8163 2969.1009 2977.7851 2982.6204 2987.6520 2993.3297 2993.6678 2999.3722 3005.6934 3013.9781 3014.4502 3020.7872 3022.1245 3028.0523 3035.3957 3039.2800 3052.8728 3056.4541 3060.4924 3066.6524 3390.2796 3507.3633</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="144">5.8666 4.6795 3.7326 3.3065 2.3864 1.7840 4.9350 4.8506 4.1074 2.4587 3.8456 2.1010 2.1025 2.1732 2.3030 3.9640 2.0402 3.4726 2.9639 2.7421 3.6475 3.3128 2.8139 3.8659 3.1261 3.6853 2.5431 3.5179 3.4001 2.7283 2.4573 2.0453 2.6446 3.6261 4.1350 1.3488 1.1967 1.1882 1.0824 1.0748 1.1409 1.1552 1.3025 1.3824 1.4206 1.9859 2.1787 2.5173 2.1249 1.6277 1.8565 3.0315 1.6919 1.6636 1.6251 2.0336 2.4063 2.3406 2.6349 2.7701 2.2934 2.8651 2.5571 2.2140 2.3506 2.1213 2.9021 1.7253 1.5650 1.4344 1.7854 1.3461 1.2931 1.4202 1.3836 1.3208 1.2965 1.4157 1.3427 1.2583 1.2360 1.1865 1.2092 1.1566 1.0785 1.2300 1.1943 1.1176 1.1413 1.2801 1.3563 1.3844 1.4420 1.5054 1.5485 1.6202 1.5973 1.7756 1.0857 1.0764 1.0942 1.0822 1.0828 1.0712 1.0894 1.0712 1.0818 1.0950 1.0968 1.0995 1.0995 8.0603 6.5911 5.9544 1.0588 1.0595 1.0590 1.0594 1.0597 1.0610 1.0610 1.0604 1.0608 1.0586 1.0628 1.0599 1.0955 1.0923 1.0646 1.0977 1.0996 1.1005 1.1007 1.1002 1.0999 1.0983 1.1035 1.1036 1.1043 1.0943 1.1029 1.0878 1.1621 1.0638</array>
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               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.436675</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.461583</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.462527</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.378154</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-852.696760</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-852.671852</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-852.670908</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-852.755281</scalar>
                  </list>
               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.total">89.498</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">177.578</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">42.768</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.383</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">287.870</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">99.427</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.935</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.978</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.847</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.635</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.469</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.393</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.167</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.766</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.949</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.447</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.324</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.610</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.928</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.025</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.923</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.944</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.744</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.904</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.691</scalar>
                        </list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.627</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.875</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.398</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.637</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.843</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.153</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">20</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.640</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.833</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.088</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.952</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">1.620</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.272</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.611</scalar>
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                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.560</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.750</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.511</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.036</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.776</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.445</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.921</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.358</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.792</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">30</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.216</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.621</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">34</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.880</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.195</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.468</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">11.575486</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.021767</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.081244</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.305168</scalar>
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               <property dictRef="cc:forces">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.9080 1.0850 0.7409</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3166</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.2685 -128.3128 -123.0844</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4500 -2.8302 -4.0201</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.7133 -1.7576 3.4708 -2.4500 -2.8302 -4.0201</array>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-853.1334351</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.805E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.434E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.4366753</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.461583</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H30O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.7538864 -0.4140774 0.3015065</array>
                  <array dataType="xsd:double"
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      </module>
   </module>
</module>
