<?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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160881</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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,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="3.1084" y3="1.1868" z3="0.0024"/>
                  <atom elementType="C"
                        id="a2"
                        x3="3.4314"
                        y3="-1.6265"
                        z3="-0.0013"/>
                  <atom elementType="C" id="a3" x3="0.7293" y3="2.7220" z3="0.0044"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.0907"
                        y3="-0.9610"
                        z3="-0.0008"/>
                  <atom elementType="C" id="a5" x3="0.7321" y3="1.2255" z3="0.0019"/>
                  <atom elementType="C" id="a6" x3="2.0651" y3="0.5385" z3="0.0014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.2568"
                        y3="-3.1548"
                        z3="-0.0044"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.2217"
                        y3="-1.2101"
                        z3="-1.2536"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.2104"
                        y3="-1.2058"
                        z3="1.2553"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.7183"
                        y3="3.2427"
                        z3="0.0054"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.4503"
                        y3="3.2447"
                        z3="1.2587"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.4539"
                        y3="3.2360"
                        z3="-1.2502"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9341"
                        y3="-1.6422"
                        z3="-0.0022"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.3911"
                        y3="0.4902"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.3483"
                        y3="-0.9610"
                        z3="-0.0016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.4893"
                        y3="-1.6703"
                        z3="-0.0030"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.8462"
                        y3="-1.1067"
                        z3="-0.0027"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.4859"
                        y3="-0.8678"
                        z3="1.2054"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.4674"
                        y3="-0.8212"
                        z3="-1.2101"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.7739"
                        y3="-0.3322"
                        z3="1.2059"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.7554"
                        y3="-0.2856"
                        z3="-1.2096"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-5.4086"
                        y3="-0.0412"
                        z3="-0.0016"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.2389"
                        y3="-3.6457"
                        z3="-0.0036"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.7384"
                        y3="-3.5210"
                        z3="0.8901"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.7406"
                        y3="-3.5179"
                        z3="-0.9014"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1358"
                        y3="-1.8097"
                        z3="-1.3454"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.6363"
                        y3="-1.3734"
                        z3="-2.1665"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.5456"
                        y3="-0.1659"
                        z3="-1.2473"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.5424"
                        y3="-0.1642"
                        z3="1.2458"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.1199"
                        y3="-1.8105"
                        z3="1.3599"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.6163"
                        y3="-1.3605"
                        z3="2.1642"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.7221"
                        y3="4.3407"
                        z3="0.0059"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.2749"
                        y3="2.9431"
                        z3="-0.8909"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.2745"
                        y3="2.9417"
                        z3="0.9015"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.3176"
                        y3="4.3298"
                        z3="1.3514"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.0425"
                        y3="2.7913"
                        z3="2.1702"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.5299"
                        y3="3.0723"
                        z3="1.2545"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.5349"
                        y3="3.0725"
                        z3="-1.2388"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.3145"
                        y3="4.3193"
                        z3="-1.3537"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.0540"
                        y3="2.7730"
                        z3="-2.1604"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.8803"
                        y3="-2.7245"
                        z3="-0.0039"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.3693"
                        y3="0.9496"
                        z3="0.0019"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.4660"
                        y3="-2.7586"
                        z3="-0.0031"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.0025"
                        y3="-1.0901"
                        z3="2.1531"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.9697"
                        y3="-1.0071"
                        z3="-2.1583"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.2825"
                        y3="-0.1417"
                        z3="2.1464"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.2497"
                        y3="-0.0588"
                        z3="-2.1497"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.4114"
                        y3="0.3761"
                        z3="-0.0012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C 21 H 26 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.22409999999985</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/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,22,20,21,18,19,16,13,14,17,15,4,5,6,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s16;s17;s17;s18;s19;s20s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;s22;/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-7826.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=000160881.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000160881</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 2 2 3 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">6 4 7 8 9 5 10 11 12 6 13 6 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 15 41 15 42 16 17 43 18 19 20 44 21 45 22 46 22 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.2283 1.4968 1.5382 1.5383 1.5372 1.4965 1.5384 1.5383 1.5373 1.4997 1.3423 1.4996 1.3425 1.098 1.0968 1.0968 1.0971 1.0967 1.0933 1.0933 1.0972 1.0968 1.098 1.0968 1.0968 1.0971 1.0967 1.0933 1.0934 1.0971 1.0967 1.4521 1.0836 1.4518 1.0807 1.3435 1.4693 1.0885 1.3877 1.3875 1.3949 1.0868 1.3949 1.0869 1.3948 1.086 1.3949 1.0861 1.0862</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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 4 4 7 7 8 5 5 5 10 10 11 2 2 6 3 3 6 1 1 4 2 2 2 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 3 3 3 38 38 39 4 4 15 5 5 15 13 13 14 15 15 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 6 14 14 4 5 5 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 41 41 15 42 42 14 16 16 17 43 43 18 19 19 20 44 44 21 45 45 22 46 46 22 47 47 21 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">109.8815 109.8832 109.3885 109.0032 109.3347 109.3334 109.8908 109.8938 109.3968 108.9959 109.3228 109.3242 117.3771 123.1042 119.5187 117.3728 123.1035 119.5237 120.8785 120.8778 118.2437 110.0404 112.5647 112.5812 105.837 105.8767 109.5127 110.3808 111.292 113.9573 107.0813 106.0001 107.7672 114.0506 110.3153 111.3659 105.9138 107.8225 106.994 109.9819 112.6155 112.633 105.7701 105.8016 109.5943 110.3821 111.2807 113.9614 107.0796 106.0054 107.7698 114.0488 110.3187 111.3644 105.9181 107.8208 106.9915 121.5264 123.3425 115.1311 121.5214 121.6326 116.8459 119.6662 120.156 120.1778 125.5769 120.6406 113.7825 119.4668 119.4858 121.0474 119.4752 121.2563 119.2686 119.4775 121.2612 119.2613 119.9966 120.0044 119.999 119.9985 120.0073 119.9942 120.0048 119.9964 119.9988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 2 2 13 13 2 2 6 6 3 3 14 14 3 3 6 6 4 4 41 41 5 5 42 42 13 13 14 14 15 15 43 43 16 16 19 19 16 16 18 18 17 17 44 44 17 17 45 45 18 18 46 46 19 19 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">6 13 6 13 6 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 14 6 14 6 14 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 5 1 5 15 41 15 41 1 4 1 4 15 42 15 42 14 16 14 16 13 16 13 16 17 43 17 43 18 19 18 19 20 44 20 44 21 45 21 45 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-179.9689 0.032 -60.0352 119.9658 59.9977 -120.0014 -179.9348 -62.1504 62.2205 59.5977 177.3822 -58.2469 -59.8688 57.9157 -177.7134 -171.1128 -52.3563 69.7538 -50.6464 68.1101 -169.7798 68.8209 -172.4226 -50.3125 -70.5462 170.4154 51.7634 169.0857 50.0473 -68.6047 49.8232 -69.2152 172.1328 -179.967 0.019 -60.0299 119.9561 60.0033 -120.0107 -179.9259 -62.2319 62.3296 59.5926 177.2866 -58.1519 -59.8513 57.8427 -177.5958 -171.129 -52.381 69.727 -50.6493 68.0987 -169.7933 68.7937 -172.4583 -50.3503 -70.5578 170.3971 51.7469 169.0649 50.0198 -68.6304 49.824 -69.2211 172.1287 0.0179 179.9985 -179.983 -0.0024 179.9974 -0.0065 -0.0017 179.9945 -0.0321 179.9873 179.9814 0.0008 -179.9808 -0.0603 0.0049 179.9254 0.0073 -179.9982 -179.9892 0.0054 -0.009 179.9965 -179.9331 0.0724 -179.995 0.0913 -0.0005 -179.9142 -91.0922 88.8778 88.8266 -91.2033 179.9729 -0.0275 0.0033 -179.9971 -179.9729 0.0428 -0.0033 -179.9877 0.0018 -179.9938 -179.9978 0.0066 -0.0018 179.9951 179.9828 -0.0202 -0.0069 -179.9833 179.9887 0.0123 0.0069 179.9833 -179.99 -0.0137</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">268</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17020 NPrTT= 85618 LenC2= 15041 LenP2D= 47108.</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= 272 RedAO= T EigKep= 2.51D-04 NBF= 272</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 268</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="138">0.00233 0.00255 0.00264 0.00274 0.00282 0.00295 0.00486 0.00800 0.00943 0.01287 0.01400 0.01629 0.01755 0.01935 0.01955 0.02060 0.02096 0.02155 0.02157 0.02159 0.02181 0.02185 0.02201 0.02219 0.02237 0.02253 0.02360 0.03147 0.04253 0.05139 0.05162 0.05182 0.05231 0.05327 0.05416 0.05466 0.05470 0.05490 0.05638 0.05653 0.05659 0.05662 0.05673 0.05724 0.05926 0.05960 0.06500 0.13510 0.14926 0.15134 0.15511 0.15788 0.15893 0.15961 0.15973 0.15991 0.15997 0.15998 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16004 0.16013 0.16020 0.16038 0.16060 0.16160 0.16212 0.16657 0.17269 0.21867 0.21997 0.22881 0.23355 0.23503 0.23510 0.24054 0.24328 0.25017 0.26842 0.28468 0.28570 0.28687 0.28775 0.28807 0.29608 0.30925 0.32667 0.33001 0.33299 0.33847 0.33906 0.33984 0.34003 0.34006 0.34019 0.34034 0.34039 0.34041 0.34042 0.34049 0.34052 0.34110 0.34155 0.34302 0.34415 0.34523 0.34684 0.34986 0.35141 0.35228 0.35261 0.35270 0.35359 0.35547 0.35942 0.36831 0.37205 0.37833 0.40470 0.42082 0.42901 0.43992 0.46496 0.46675 0.47855 0.48406 0.53430 0.57110 0.58142 0.77801</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.23243701D-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">0.00205267 0.00000196 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000008 0.00000008</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="258">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 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>
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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">0.000174 0.000024 0.009021 0.002053</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.079207e-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 2 2 2 2 3 3 3 3 4 4 5 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">6 4 7 8 9 5 10 11 12 6 13 6 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 15 41 15 42 16 17 43 18 19 20 44 21 45 22 46 22 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.2859 1.5449 1.5519 1.5607 1.5606 1.5446 1.5518 1.5605 1.5616 1.4979 1.3787 1.501 1.3801 1.105 1.1065 1.1064 1.1065 1.1064 1.1009 1.1009 1.1065 1.1063 1.1049 1.1068 1.1063 1.1065 1.1063 1.1008 1.1007 1.1066 1.1064 1.4586 1.0956 1.4565 1.0917 1.3968 1.4652 1.1013 1.4298 1.4299 1.4079 1.097 1.4091 1.0939 1.4156 1.0954 1.4156 1.0956 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">4 4 4 7 7 8 5 5 5 10 10 11 2 2 6 3 3 6 1 1 4 2 2 2 23 23 24 2 2 2 26 26 27 2 2 2 29 29 30 3 3 3 32 32 33 3 3 3 35 35 36 3 3 3 38 38 39 4 4 15 5 5 15 13 13 14 15 15 17 16 16 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">7 8 9 8 9 9 10 11 12 11 12 12 6 13 13 6 14 14 4 5 5 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 15 41 41 15 42 42 14 16 16 17 43 43 18 19 19 20 44 44 21 45 45 22 46 46 22 47 47 21 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">111.9373 109.66 109.824 107.8452 107.8965 109.6251 112.0507 109.9685 109.5697 107.8243 107.7745 109.5948 119.4081 122.2356 118.3544 119.1808 121.9317 118.8852 120.5637 120.506 118.9186 108.8785 112.0501 112.0002 107.5488 107.4744 108.6907 109.5428 110.8246 110.8065 108.0727 108.6793 108.8452 110.8404 109.5205 110.8816 108.651 108.8206 108.054 108.847 112.0373 112.1353 107.4435 107.545 108.6288 109.4992 110.8796 110.8876 108.0595 108.5743 108.8654 110.8021 109.4805 110.8556 108.7511 108.8186 108.0644 123.3911 119.9664 116.6141 122.7626 119.5075 117.6332 117.5044 117.9133 124.5612 130.6047 115.3884 114.0049 118.0098 124.1517 117.7736 121.3075 118.9465 119.7374 120.7755 119.7352 119.3965 120.048 119.8795 120.0712 120.5307 119.5825 119.88 119.516 120.2383 120.2361</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-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 =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="121">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="121">7 7 8 8 9 9 4 4 4 8 8 8 9 9 9 4 4 4 7 7 7 9 9 9 4 4 4 7 7 7 8 8 8 10 10 11 11 12 12 5 5 5 11 11 11 12 12 12 5 5 5 10 10 10 12 12 12 5 5 5 10 10 10 11 11 11 2 2 13 13 2 2 6 6 3 3 14 14 3 3 6 6 4 4 41 41 5 5 42 42 13 13 14 14 15 15 43 43 16 16 19 19 16 16 18 18 17 17 44 44 17 17 45 45 18 18 46 46 19 19 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="121">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="121">4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 6 13 13 13 13 6 6 6 6 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="121">6 13 6 13 6 13 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 6 14 6 14 6 14 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 1 5 1 5 15 41 15 41 1 4 1 4 15 42 15 42 14 16 14 16 13 16 13 16 17 43 17 43 18 19 18 19 20 44 20 44 21 45 21 45 22 46 22 46 22 47 22 47 21 48 21 48 20 48 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="121">179.6317 -0.8817 -60.7179 118.7687 59.8071 -120.7063 -179.853 -61.0162 61.4331 59.437 178.2738 -59.2769 -58.9055 59.9313 -177.6194 -179.4946 -60.3375 60.6085 -57.3684 61.7886 -177.2653 59.8597 179.0168 -60.0372 -60.8606 179.2706 60.1155 176.8815 57.0127 -62.1424 59.6855 -60.1833 -179.3384 -178.9032 0.5423 -58.9986 120.4469 61.5227 -119.0318 180.0254 -61.2968 61.1617 58.8761 177.5538 -59.9877 -59.3538 59.324 -178.2175 -179.6426 -60.4955 60.5678 -57.2031 61.9441 -176.9926 59.8513 178.9984 -59.9383 -60.6418 179.415 60.2885 177.192 57.2489 -61.8776 60.1064 -59.8368 -178.9632 0.6738 -178.0851 -178.8327 2.4084 -177.9737 0.018 1.5181 179.5098 -2.8281 175.9315 177.7093 -3.5311 -178.6896 -2.352 0.7575 177.0952 -4.2545 177.3388 177.6915 -0.7153 3.0281 -178.6815 -173.3742 4.9161 -172.8767 7.6803 8.8393 -170.6036 -155.001 27.9981 24.4482 -152.5527 -179.7383 1.3384 -2.5433 178.5335 178.9773 2.5006 1.9698 -174.5068 1.2906 -179.1292 -179.7946 -0.2144 -0.1585 -179.2107 176.33 -2.7222 0.5958 179.4713 -178.9836 -0.1081 -1.157 179.9675 177.8923</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="121">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.1084" y3="1.1868" z3="0.0024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.4314"
                                 y3="-1.6265"
                                 z3="-0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.7293" y3="2.7220" z3="0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.0907"
                                 y3="-0.9610"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.7321" y3="1.2255" z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="2.0651" y3="0.5385" z3="0.0014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.2568"
                                 y3="-3.1548"
                                 z3="-0.0044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.2217"
                                 y3="-1.2101"
                                 z3="-1.2536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.2104"
                                 y3="-1.2058"
                                 z3="1.2553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.7183"
                                 y3="3.2427"
                                 z3="0.0054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.4503"
                                 y3="3.2447"
                                 z3="1.2587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.4539"
                                 y3="3.2360"
                                 z3="-1.2502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9341"
                                 y3="-1.6422"
                                 z3="-0.0022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.3911"
                                 y3="0.4902"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.3483"
                                 y3="-0.9610"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.4893"
                                 y3="-1.6703"
                                 z3="-0.0030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.8462"
                                 y3="-1.1067"
                                 z3="-0.0027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.4859"
                                 y3="-0.8678"
                                 z3="1.2054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.4674"
                                 y3="-0.8212"
                                 z3="-1.2101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.7739"
                                 y3="-0.3322"
                                 z3="1.2059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.7554"
                                 y3="-0.2856"
                                 z3="-1.2096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.4086"
                                 y3="-0.0412"
                                 z3="-0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.2389"
                                 y3="-3.6457"
                                 z3="-0.0036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.7384"
                                 y3="-3.5210"
                                 z3="0.8901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.7406"
                                 y3="-3.5179"
                                 z3="-0.9014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.1358"
                                 y3="-1.8097"
                                 z3="-1.3454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.6363"
                                 y3="-1.3734"
                                 z3="-2.1665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.5456"
                                 y3="-0.1659"
                                 z3="-1.2473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.5424"
                                 y3="-0.1642"
                                 z3="1.2458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.1199"
                                 y3="-1.8105"
                                 z3="1.3599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.6163"
                                 y3="-1.3605"
                                 z3="2.1642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.7221"
                                 y3="4.3407"
                                 z3="0.0059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.2749"
                                 y3="2.9431"
                                 z3="-0.8909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.2745"
                                 y3="2.9417"
                                 z3="0.9015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.3176"
                                 y3="4.3298"
                                 z3="1.3514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.0425"
                                 y3="2.7913"
                                 z3="2.1702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.5299"
                                 y3="3.0723"
                                 z3="1.2545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.5349"
                                 y3="3.0725"
                                 z3="-1.2388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.3145"
                                 y3="4.3193"
                                 z3="-1.3537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.0540"
                                 y3="2.7730"
                                 z3="-2.1604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.8803"
                                 y3="-2.7245"
                                 z3="-0.0039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.3693"
                                 y3="0.9496"
                                 z3="0.0019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.4660"
                                 y3="-2.7586"
                                 z3="-0.0031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.0025"
                                 y3="-1.0901"
                                 z3="2.1531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.9697"
                                 y3="-1.0071"
                                 z3="-2.1583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.2825"
                                 y3="-0.1417"
                                 z3="2.1464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.2497"
                                 y3="-0.0588"
                                 z3="-2.1497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.4114"
                                 y3="0.3761"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.22409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,22,20,21,18,19,16,13,14,17,15,4,5,6,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s16;s17;s17;s18;s19;s20s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;s22;/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">0.4220115 0.1779101 0.1389093</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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                        <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>
                     </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="272">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2846 -1.4975 0.0011</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6099</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.3223 -130.5048 -129.2338</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.2607 -0.0914 -0.1443</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9687 -0.1512 1.1198 -7.2607 -0.0914 -0.1443</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-118.5532 -15.9138 -0.0788 -3.1380 -5.0639 0.5409 -36.8212 -7.2782 0.1831 0.7806</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6989.0618 -2943.6327 -715.4572 -143.1179 -3.9226 67.6182 0.4328 -0.1041 -0.8513 -1801.4561 -1270.1729 -642.4275 -3.4210 -0.5264 32.7722</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.265033"
                                 y3="1.209816"
                                 z3="-0.274616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.433136"
                                 y3="-1.685728"
                                 z3="0.064241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.896736"
                                 y3="2.908611"
                                 z3="-0.144702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.10974"
                                 y3="-0.888702"
                                 z3="0.068397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.857758"
                                 y3="1.366882"
                                 z3="-0.058664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.146168"
                                 y3="0.598338"
                                 z3="-0.107894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.195223"
                                 y3="-3.205589"
                                 z3="0.268504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="4.156813"
                                 y3="-1.494727"
                                 z3="-1.305262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a9"
                                 x3="4.355942"
                                 y3="-1.185329"
                                 z3="1.21897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 z3="-0.050979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 y3="3.486255"
                                 z3="1.026017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.518816"
                                 y3="3.340717"
                                 z3="-1.510313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.883378"
                                 y3="-1.500327"
                                 z3="0.219339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.327806"
                                 y3="0.672932"
                                 z3="0.073711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.383529"
                                 y3="-0.77827"
                                 z3="0.184362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.562141"
                                 y3="-1.520001"
                                 z3="0.293175">
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                              </property>
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                                 x3="-2.962301"
                                 y3="-1.111235"
                                 z3="0.154757">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a18"
                                 x3="-3.958237"
                                 y3="-1.889403"
                                 z3="0.823349">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.403355"
                                 y3="-0.019414"
                                 z3="-0.656437">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.324697"
                                 y3="-1.562393"
                                 z3="0.733081">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.77255"
                                 y3="0.298809"
                                 z3="-0.754618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.739418"
                                 y3="-0.460492"
                                 z3="-0.052865">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.170773"
                                 y3="-3.724551"
                                 z3="0.25976">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.710146"
                                 y3="-3.423393"
                                 z3="1.238864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="2.579841"
                                 y3="-3.6413"
                                 z3="-0.541234">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="5.099836"
                                 y3="-2.073625"
                                 z3="-1.309506">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="3.526149"
                                 y3="-1.859928"
                                 z3="-2.137678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.393738"
                                 y3="-0.433577"
                                 z3="-1.4777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="4.601993"
                                 y3="-0.120008"
                                 z3="1.090022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.296516"
                                 y3="-1.768199"
                                 z3="1.219582">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.867072"
                                 y3="-1.322281"
                                 z3="2.201929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.431389"
                                 y3="4.632606"
                                 z3="-0.118307">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a33"
                                 x3="-1.175975"
                                 y3="3.202374"
                                 z3="-0.879207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.017658"
                                 y3="3.297281"
                                 z3="0.908851">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a35"
                                 x3="1.769131"
                                 y3="4.590679"
                                 z3="0.960697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.318981"
                                 y3="3.207383"
                                 z3="2.00525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.78708"
                                 y3="3.115677"
                                 z3="0.975895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.548583"
                                 y3="2.964229"
                                 z3="-1.607361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.536342"
                                 y3="4.445326"
                                 z3="-1.574818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.917383"
                                 y3="2.957156"
                                 z3="-2.356085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.825461"
                                 y3="-2.587474"
                                 z3="0.342055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.266595"
                                 y3="1.223625"
                                 z3="0.158536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.428275"
                                 y3="-2.587211"
                                 z3="0.529652">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.642824"
                                 y3="-2.746441"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a45"
                                 x3="-2.67777"
                                 y3="0.540784"
                                 z3="-1.253324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.066732"
                                 y3="-2.166312"
                                 z3="1.266535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.089967"
                                 y3="1.131392"
                                 z3="-1.392087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.802511"
                                 y3="-0.208526"
                                 z3="-0.13224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.22409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,22,20,21,18,19,16,13,14,17,15,4,5,6,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s16;s17;s17;s18;s19;s20s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 2.920147 0.000000 2.917467 5.252136 0.000000 2.419946 1.544877 3.992039 0.000000 2.422040 3.995761 1.544620 2.582879 0.000000 1.285908 2.627332 2.626747 1.497896 1.501028 0.000000 4.449231 1.551871 6.545016 2.566376 5.145705 3.963843 0.000000 3.028540 1.560682 5.600392 2.538644 4.541649 3.139635 2.515640 0.000000 3.026153 1.560568 5.530466 2.541109 4.514801 3.134508 2.516368 2.550908 0.000000 4.447519 6.548646 1.551817 5.146645 2.567832 3.966060 7.702169 6.980957 6.903634 0.000000 3.027194 5.522820 1.560537 4.492823 2.543121 3.127523 6.887545 6.002454 5.351900 2.515145 0.000000 3.019430 5.604372 1.561600 4.552966 2.537776 3.143405 6.987751 5.512041 5.998613 2.515208 2.551157 0.000000 3.641586 2.561190 4.423961 1.378706 2.880769 2.471055 2.873146 3.611069 3.627284 5.232824 5.125501 5.179883 0.000000 3.649392 4.439375 2.558410 2.894885 1.380091 2.481751 5.243339 5.168377 5.167422 2.869635 3.625762 3.610571 2.492233 0.000000 4.180329 3.924900 3.916689 2.498406 2.490287 2.894794 4.325093 4.831874 4.868132 4.320227 4.842922 4.843232 1.458644 1.456481 0.000000 5.574576 5.003266 5.084330 3.732529 3.783358 4.289496 5.047211 5.938189 5.999402 5.171033 6.048257 6.030875 2.446713 2.526006 1.396829 0.000000 6.659679 6.421825 5.580412 5.077654 4.558449 5.393336 6.504949 7.277397 7.395588 5.251302 6.642147 6.532438 3.865851 3.182827 2.600347 1.465160 0.000000 7.936392 7.433042 6.894115 6.196103 5.880063 6.657314 7.294669 8.398857 8.353311 6.479791 7.844904 7.924534 4.894634 4.506390 3.797559 2.481696 1.429843 0.000000 6.791480 7.073443 5.227426 5.628078 4.520645 5.610680 7.385694 7.730050 8.067417 4.615049 6.457189 6.020578 4.619109 3.235964 3.225237 2.558045 1.429909 2.448371 0.000000 9.082073 8.784202 7.711459 7.494432 6.886963 7.822392 8.689360 9.698374 9.700157 7.046996 8.697730 8.712461 6.229605 5.513653 5.032999 3.788422 2.473645 1.407941 2.828975 0.000000 8.103275 8.481874 6.270874 7.032314 5.772824 6.955330 8.764302 9.124336 9.456589 5.388499 7.476411 7.028909 6.014565 4.536722 4.615764 3.835709 2.468236 2.818042 1.409112 2.445851 0.000000 9.160744 9.254764 7.442971 7.861765 6.845587 7.956545 9.352361 10.028636 10.200944 6.571621 8.535698 8.321978 6.709454 5.530481 5.370550 4.323418 2.859887 2.445842 2.452761 1.415588 1.415567 0.000000 5.045185 2.176955 7.408221 3.510913 6.082774 4.787646 1.105031 2.724262 2.720665 8.647745 7.644254 7.751389 3.969354 6.293622 5.424751 6.142269 7.597446 8.352616 8.481443 9.750021 9.858976 10.438568 0.000000 4.905623 2.218543 6.730303 2.855720 5.297325 4.278568 1.106497 3.505022 2.778123 7.778066 6.979046 7.398001 2.841601 5.231310 4.204697 4.771757 6.220772 6.855152 7.249423 8.263041 8.591827 9.046683 1.784033 0.000000 4.906515 2.217875 6.774320 2.858223 5.317925 4.283734 1.106442 2.770984 3.504946 7.831302 7.344663 7.128355 2.835529 5.238813 4.183897 4.727808 6.131963 6.904904 6.994996 8.272089 8.344318 8.919984 1.783139 1.798114 0.000000 3.901087 2.194432 6.621593 3.499047 5.603295 4.160217 2.720112 1.106541 2.781302 8.038176 6.897588 6.494545 4.521566 6.238282 5.828969 6.874375 8.250352 9.307615 8.772146 10.635056 10.168596 11.030447 2.459941 3.745221 3.065651 0.000000 3.600348 2.210757 5.798684 2.795758 4.674924 3.473823 2.776694 1.106357 3.522887 7.058232 6.460588 5.609784 3.559366 5.114547 4.674125 5.649363 6.922123 8.048887 7.321175 9.309526 8.685701 9.599771 3.104846 3.809373 2.572434 1.791096 0.000000 2.328546 2.206404 5.017582 2.795390 4.214080 2.827152 3.488513 1.100867 2.799748 6.474840 5.349194 4.744632 4.042342 5.091583 5.069867 6.307838 7.565411 8.784631 7.851157 10.030442 9.223886 10.232875 3.728134 4.376437 3.802193 1.793494 1.795204 0.000000 2.327688 2.206793 4.942267 2.801060 4.189226 2.825261 3.489227 2.797396 1.100944 6.394581 4.597087 5.314540 4.060969 5.095543 5.109693 6.371146 7.686077 8.745250 8.194256 10.037283 9.563480 10.409942 3.723978 3.809670 4.376024 3.134039 3.821362 2.595167 0.000000 3.902323 2.194038 6.564442 3.500613 5.582582 4.157810 2.717733 2.783622 1.106534 7.972486 6.341313 6.915516 4.532994 6.237399 5.857863 6.925390 8.353054 9.264024 9.070031 10.634342 10.466904 11.185753 2.452727 3.070725 3.740227 2.555045 3.796553 3.141903 1.793233 0.000000 3.592665 2.211358 5.677149 2.797886 4.625781 3.462018 2.781431 3.523361 1.106326 6.921354 5.383256 6.406137 3.586752 5.109519 4.736469 5.758367 7.132726 7.966026 7.920027 9.311487 9.274274 9.905121 3.104054 2.584694 3.815724 3.796629 4.386055 3.821889 1.794967 1.790854 0.000000 5.040184 7.408726 2.176412 6.080874 3.511468 4.787403 8.645186 7.746268 7.652138 1.104917 2.718385 2.722124 6.281360 3.965680 5.419546 6.269170 6.282658 7.474087 5.546481 7.940235 6.167038 7.356569 9.548031 8.752729 8.814981 8.774220 7.867208 7.127132 7.027256 8.693052 7.702009 0.000000 4.904934 6.784360 2.218542 5.332053 2.859789 4.290987 7.841341 7.119194 7.365895 1.106770 3.504560 2.771161 5.250061 2.832935 4.195793 4.881028 4.781973 6.046972 3.923107 6.520305 4.624020 5.909690 8.824242 7.967996 7.813850 8.210185 7.022865 6.678326 6.949892 8.426427 7.442999 1.782958 0.000000 4.909129 6.734487 2.219446 5.292394 2.860020 4.281105 7.774686 7.391941 7.004681 1.106348 2.778302 3.505417 5.206381 2.839113 4.187735 4.886893 4.877018 5.962886 4.375174 6.495992 5.084995 6.110710 8.754842 7.692392 7.949129 8.437504 7.518267 6.992721 6.579602 8.100892 6.846386 1.783776 1.797561 0.000000 3.897943 6.554833 2.193704 5.561999 3.501795 4.150040 7.955795 6.918654 6.334080 2.717462 1.106491 2.780459 6.199558 4.531295 5.836288 6.991665 7.453041 8.649455 7.114963 9.393323 8.009747 9.106040 8.683446 8.073923 8.407052 7.788476 7.368675 6.170696 5.498400 7.276318 6.395710 2.451183 3.739825 3.072745 0.000000 3.602109 5.672716 2.211300 4.599415 2.803554 3.457851 6.903824 6.412693 5.397897 2.778247 1.106318 3.523761 5.053886 3.586948 4.701022 5.794845 6.356427 7.431228 6.308507 8.276934 7.292696 8.216456 7.696178 6.818348 7.414770 7.291880 6.907466 5.902683 4.763123 6.418293 5.200895 3.099120 3.813781 2.582645 1.790875 0.000000 2.329061 4.929706 2.207264 4.161418 2.801943 2.814670 6.373806 5.323127 4.584656 3.488573 1.100811 2.800065 5.050144 4.059982 5.083514 6.393070 7.183066 8.400797 7.128450 9.367189 8.250904 9.303145 7.015424 6.544808 6.928302 6.123786 5.915844 4.604203 3.711683 5.496263 4.729167 3.722484 4.376611 3.809660 1.792228 1.795354 0.000000 2.316781 5.019840 2.207049 4.224433 2.794436 2.829803 6.481025 4.749733 5.336060 3.488059 2.800386 1.100718 5.103137 4.043471 5.080734 6.373258 7.077027 8.473772 6.725471 9.378514 7.837769 9.101436 7.131439 6.994914 6.691085 5.654872 4.950693 3.868656 4.583109 6.159434 5.884154 3.725721 3.802533 4.377251 3.138122 3.823873 2.598659 0.000000 3.891969 6.623758 2.194499 5.610776 3.498002 4.162100 8.042776 6.497982 6.889099 2.717547 2.780388 1.106630 6.244690 4.519254 5.836658 6.976756 7.355582 8.721835 6.721454 9.407069 7.593974 8.906182 8.777972 8.438682 8.218924 7.434084 6.635690 5.654895 6.110799 7.781740 7.277459 2.455293 3.063571 3.742932 2.550325 3.794290 3.136630 1.794252 0.000000 3.591263 5.808903 2.212012 4.700048 2.794757 3.482570 7.075059 5.605122 6.462576 2.777323 3.523450 1.106423 5.148118 3.559786 4.701026 5.762946 6.156954 7.574272 5.515211 8.302580 6.481268 7.829313 7.878603 7.539831 7.042518 6.625480 5.482486 4.934944 5.909394 7.368255 6.913012 3.103863 2.573606 3.810496 3.794063 4.386928 3.824001 1.794840 1.791128 0.000000 4.555349 2.773138 5.518058 2.147111 3.974739 3.477947 2.450153 3.873713 3.898627 6.279425 6.181906 6.249436 1.095583 3.468758 2.181684 2.615824 4.069582 4.858262 5.047257 6.247251 6.393047 6.912138 3.534236 2.248347 2.229035 4.611071 3.737929 4.547898 4.572749 4.629428 3.783020 7.343103 6.246565 6.192632 7.266300 6.048979 6.064292 6.131132 7.323936 6.166954 0.000000 4.552303 5.528173 2.758828 3.983678 2.140228 3.479788 6.287914 6.240633 6.208101 2.436224 3.870700 3.876294 3.470734 1.091689 2.188163 2.762781 2.885654 4.168675 2.602896 4.955824 3.739097 4.784045 7.352528 6.210986 6.241173 7.318364 6.144209 6.120700 6.092072 7.290492 6.083719 3.520705 2.236196 2.219233 4.603928 3.745778 4.547551 4.550130 4.608724 3.754758 4.351420 0.000000 6.090271 4.966145 6.005371 3.951612 4.605096 4.830199 4.671973 5.979435 5.991461 6.214683 6.873559 6.927274 2.573198 3.470943 2.117306 1.101262 2.161547 2.640814 3.449830 4.034073 4.600286 4.842335 5.719766 4.281204 4.280525 6.801655 5.673615 6.524066 6.539513 6.809523 5.695372 7.317061 5.963877 5.910976 7.869645 6.580435 7.105722 7.155467 7.916712 6.676046 2.261530 3.832275 0.000000 8.141262 7.284421 7.420955 6.196799 6.276484 6.860661 6.951366 8.359974 8.152445 7.168021 8.252992 8.505782 4.848487 4.952186 4.006397 2.669910 2.183170 1.097015 3.442689 2.172094 3.915033 3.438549 7.961230 6.391828 6.588831 9.186842 8.057091 8.854217 8.659765 8.995195 7.682503 8.195396 6.841898 6.609908 9.129290 7.771557 8.712942 8.954213 9.358484 8.226164 4.601848 4.798695 2.396311 0.000000 6.059899 6.636000 4.428627 5.168232 3.822251 4.958396 7.130450 7.131446 7.652765 3.879979 5.787200 5.051436 4.360807 2.702002 3.011707 2.807689 2.189250 3.443541 1.093878 3.921145 2.166878 3.437636 8.208839 7.138300 6.755691 8.205452 6.710746 7.141845 7.676122 8.662327 7.631824 4.803905 3.078866 3.876758 6.409249 5.805435 6.439260 5.771759 5.753916 4.469906 4.960227 2.109747 3.811113 4.352431 0.000000 10.042670 9.587698 8.731341 8.361968 7.885948 8.774056 9.373365 10.563430 10.468846 8.061075 9.650790 9.776441 7.060041 6.513019 5.949500 4.653653 3.462186 2.172290 3.924355 1.095403 3.440464 2.181232 10.404240 8.866488 8.955828 11.460228 10.183610 10.952380 10.864631 11.370317 10.013382 8.938689 7.572747 7.447948 10.351387 9.163572 10.313771 10.430982 10.468705 9.388885 6.966661 5.980020 4.715447 2.497796 5.016285 0.000000 8.429764 9.093973 6.368288 7.619027 6.099911 7.368511 9.497966 9.612856 10.070255 5.333527 7.628988 6.969298 6.723354 5.003692 5.318135 4.723933 3.456742 3.913333 2.170298 3.439173 1.095588 2.179311 10.586316 9.407961 9.073505 10.682277 9.151031 9.612342 10.082706 11.095381 9.958214 5.965180 4.457729 5.154522 8.034271 7.544949 8.461241 7.858314 7.411041 6.352241 7.199271 4.126877 5.561391 5.010246 2.487322 4.347089 0.000000 10.167959 10.343558 8.306328 8.940419 7.820936 8.985014 10.444983 11.096714 11.282331 7.312308 9.389784 9.150994 7.801618 6.537675 6.451989 5.418710 3.955308 3.439243 3.444532 2.183041 2.182999 1.095424 11.529486 10.134393 9.998987 12.104974 10.650358 11.279047 11.470155 12.273812 10.978561 8.001746 6.621941 6.843908 9.884328 9.066197 10.209728 9.984253 9.657942 8.635032 8.004393 5.725554 5.914275 4.343832 4.339560 2.516121 2.513045 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3896302 0.1678195 0.1256494</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= 266 266 266 266 266 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 17020 NPrTT= 85618 LenC2= 14835 LenP2D= 46195.</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= 272 RedAO= T EigKep= 2.71D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 264 264 264 265 265 MxSgAt= 48 MxSgA2= 48.</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">-889.290281095217</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.469000065788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.178718970571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.533888180906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064888115118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-886.813504281022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.720383899884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.562233137986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.748728856964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.752179767738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.189946629752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.780398841743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028219074005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.795216974707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014818132964</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796741769693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001524794986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796781963375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040193682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796787616137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005652762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796720235954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000067380183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796720499797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000263843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796719938306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000561491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796720950168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001011862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796721070517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000120349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796721071641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796721072032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796721072073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.796721072068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-889.796721072</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.865513507594e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.628164057020e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.071629695687e+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=699680234.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244406 IEndB=      244406 NGot=  2818572288 MDV=  2129065127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2129065127 LenY=  2128990702</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=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.29226835e+00 -5.89162191e-01 4.22395754e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 6 6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.057490785 0.035219002 0.000090670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008441765 -0.004924540 -0.000316866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000995961 0.009707302 0.000295565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011956507 0.019965778 -0.000627387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025240400 0.000100337 0.000699269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054885131 -0.033616007 -0.000137628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010437738 -0.005724971 0.000446396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007922552 -0.001805124 -0.010113263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009076599 -0.002772593 0.010814949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000408965 0.012253987 -0.000400131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001902829 0.007767738 0.010100339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001673143 0.009211354 -0.010688982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025967451 -0.003939814 -0.000004630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012021743 -0.017625210 0.000049767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017714019 0.013061791 -0.000207261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022596697 -0.023046414 0.000130899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021691549 -0.006575912 0.000067246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007194942 0.001547207 0.017149145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006915371 0.002497561 -0.017372802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006221656 0.001954868 0.010206156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006206199 0.002345328 -0.010188423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012796203 0.005465593 -0.000053211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006173879 -0.000413693 -0.000015317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004917513 -0.000731088 0.004079350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004869709 -0.000620633 -0.004093290</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004744809 -0.005959090 0.000734548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003770405 -0.001572428 -0.005382941</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892317 0.005697286 0.003462806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003035809 0.005650057 -0.003574872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004809258 -0.005989290 -0.000540826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003830824 -0.001428555 0.005255376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002555250 0.005847903 0.000016564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002961387 -0.004203161 -0.003864405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002844262 -0.004220361 0.003833751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003236227 0.006930446 -0.000730685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003153687 -0.002649400 0.005422432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003927161 -0.005164931 -0.003537967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003741840 -0.005267916 0.003643686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003259957 0.007069178 0.000537400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003061311 -0.002792231 -0.005353987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002728358 -0.007355559 -0.000041340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006786663 0.003001105 0.000019713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005186462 -0.008857150 0.000109629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004785157 -0.001760521 0.003582580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004835567 -0.001623392 -0.003525717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003084165 0.001314429 0.005776048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002991932 0.001513183 -0.005751526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006129138 0.002518554 -0.000000826</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057490785</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010795773</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">-889.826270017690</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826304880310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034862619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826304683216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000197093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826305004175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000320959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826305040602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826305045798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826305046203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826305046233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826305046267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</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">-889.826305046</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">8.850046351670e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.541060074404e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.028902575718e+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=699680234.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244406 IEndB=      244406 NGot=  2818572288 MDV=  2129065127</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2129065127 LenY=  2128990702</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=  37128 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="272">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                     <array dataType="xsd:string" dictRef="x:label" size="272">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 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 V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="272">-18.733337 -9.971266 -9.937413 -9.933055 -9.931799 -9.924594 -9.924242 -9.923550 -9.923181 -9.922972 -9.916243 -9.914893 -9.913932 -9.913835 -9.911926 -9.911094 -9.879883 -9.878787 -9.867065 -9.867002 -9.866084 -9.866014 -0.924288 -0.799416 -0.781581 -0.745111 -0.737022 -0.710480 -0.692148 -0.671407 -0.665575 -0.611871 -0.609886 -0.600742 -0.599692 -0.598760 -0.565401 -0.554854 -0.544310 -0.526960 -0.493815 -0.471487 -0.461985 -0.443230 -0.439841 -0.419538 -0.408629 -0.404771 -0.401594 -0.389471 -0.383463 -0.381784 -0.379003 -0.375279 -0.370850 -0.362617 -0.356561 -0.346272 -0.334704 -0.331119 -0.330094 -0.328144 -0.323097 -0.318983 -0.315736 -0.314588 -0.312255 -0.305185 -0.295323 -0.287328 -0.282233 -0.281162 -0.277939 -0.273257 -0.270754 -0.255529 -0.243665 -0.226958 -0.197520 -0.182959 -0.123782 -0.054244 -0.047891 -0.032092 0.003044 0.073631 0.076602 0.086444 0.090484 0.096369 0.098072 0.108775 0.118024 0.120833 0.123366 0.126531 0.129420 0.131790 0.140763 0.142324 0.143807 0.145843 0.152768 0.160322 0.161076 0.166262 0.169524 0.170551 0.173043 0.180252 0.183541 0.184171 0.193526 0.197668 0.200291 0.204286 0.207633 0.213541 0.214419 0.218735 0.222893 0.226757 0.230700 0.240129 0.250144 0.253741 0.254782 0.256386 0.260243 0.262724 0.268707 0.279964 0.288066 0.296634 0.298917 0.300288 0.302920 0.306584 0.308986 0.313346 0.319553 0.324931 0.328893 0.333852 0.338055 0.347465 0.355443 0.358854 0.360115 0.366123 0.367121 0.370415 0.372260 0.376830 0.385260 0.390982 0.395911 0.399104 0.401305 0.402007 0.404630 0.411718 0.414259 0.422800 0.431624 0.438457 0.448926 0.455996 0.460553 0.461395 0.468519 0.484431 0.489465 0.503161 0.513531 0.525505 0.533763 0.540014 0.554382 0.557436 0.569024 0.585217 0.590305 0.594851 0.600576 0.612276 0.618797 0.626748 0.632733 0.655041 0.661392 0.668785 0.675476 0.693240 0.703508 0.733924 0.759602 0.796555 0.833576 0.841044 0.844397 0.870191 0.895160 0.906584 0.911002 0.921368 0.929000 0.958733 0.980283 0.980489 0.986532 0.990069 1.015475 1.020713 1.038660 1.045554 1.063797 1.071508 1.086116 1.095196 1.099794 1.104820 1.106644 1.117268 1.141687 1.151697 1.156518 1.166850 1.172258 1.174881 1.179183 1.185315 1.191813 1.214883 1.230102 1.238044 1.252723 1.258365 1.274919 1.280280 1.293311 1.301559 1.324392 1.348866 1.376686 1.413653 1.477704 1.512717 1.536095 1.763697 22.305917 22.419164 22.519507 22.534770 22.562161 22.591886 22.602044 22.627918 22.634229 22.651090 22.651745 22.653632 22.655912 22.664583 22.687213 22.712527 22.724821 22.756791 22.766631 22.783006 22.812697 41.602639</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="272">29.116474 15.954370 15.954696 15.953228 15.953506 15.955923 15.954481 15.954222 15.955851 15.955726 15.953638 15.960350 15.955775 15.958067 15.952435 15.951814 15.956011 15.956058 15.956295 15.956363 15.956324 15.956394 2.574164 1.489447 1.522497 1.379778 1.490924 1.493781 1.604369 1.585567 1.617083 1.418882 1.337070 1.330971 1.333159 1.556464 1.403708 1.509010 1.583099 1.354865 1.269334 1.299170 1.353733 1.278929 1.313744 1.325293 1.397651 1.046406 1.331806 1.187417 1.047408 1.279262 0.964038 1.138561 1.221997 1.086412 1.141138 1.029520 1.375026 1.707140 0.997585 1.068499 1.277655 1.026947 1.310329 1.319460 1.181289 1.058918 1.253125 1.434219 1.198914 1.439465 1.300501 1.338698 1.323639 1.218105 1.141195 1.232417 1.494149 2.330379 1.599988 1.376939 1.547342 1.485594 1.694096 1.277502 1.390473 1.098702 1.544400 1.112192 1.237297 1.206199 1.197202 1.180673 1.258917 1.168677 1.175404 1.112405 1.136625 1.203842 1.310281 1.346321 1.369559 0.911872 1.306469 1.363271 1.161529 1.198759 0.972748 1.021872 0.879011 1.051617 1.252545 1.158324 1.435977 1.147927 1.277454 1.188069 1.195387 1.200198 1.359702 1.282138 1.391485 1.583794 1.380111 1.333168 1.394623 1.468701 1.204222 1.626822 1.488490 1.432581 1.582693 1.466403 1.672051 1.293839 1.521277 1.078551 1.309717 1.423524 2.097309 1.468692 1.594296 2.101902 1.694003 1.888172 1.171456 1.828763 1.564153 1.636840 1.951826 1.519209 1.659423 1.830038 1.696928 2.066648 2.014972 1.006525 1.967487 1.142878 2.232683 1.979701 2.062395 2.419810 2.370065 2.169184 2.151170 2.474747 2.636923 2.075190 1.922369 2.033532 1.667810 1.931214 2.014666 2.227839 2.044419 2.252446 2.158101 2.026621 2.092727 2.316971 2.584755 2.118777 2.079440 2.442754 2.713294 1.845595 1.748669 2.078045 2.219650 2.129354 2.563718 2.351756 2.207550 2.488014 2.026732 2.330954 2.516200 2.751019 2.649644 2.674201 2.992834 2.857279 2.951942 2.554216 2.893079 2.953779 3.164932 3.121538 3.001633 3.042886 2.898080 3.023024 2.814615 2.863250 2.824929 2.789574 2.809291 2.707108 2.745516 2.720918 2.666054 2.749235 2.724941 2.627733 2.686427 2.785826 2.618342 2.666167 2.785482 2.767782 2.792354 2.985880 2.651530 2.660330 3.002546 2.723439 2.666807 2.769742 2.736865 2.656945 2.709843 3.018125 3.251986 3.174291 2.903408 3.070464 3.046829 5.301336 57.410937 57.409533 57.413946 57.405729 57.410837 57.402822 57.399165 57.400306 57.402691 57.397862 57.398465 57.397763 57.394781 57.397416 57.386416 57.396890 57.395569 57.393346 57.388598 57.404852 57.386759 105.842075</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.850046351670D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10127.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 14:18:45 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.185707 0.184680 0.171064 0.354479 0.370604 -0.115935 -0.786354 -0.754828 -0.756213 -0.788438 -0.754832 -0.756190 -0.655300 -0.598066 0.625680 -0.529618 0.320093 -0.396120 -0.397181 -0.228375 -0.228659 -0.246734 0.231724 0.218299 0.218333 0.209689 0.212534 0.270255 0.270699 0.209700 0.212872 0.230506 0.220615 0.220709 0.209898 0.212505 0.269599 0.270047 0.209944 0.212779 0.272861 0.295413 0.253982 0.255553 0.256453 0.235736 0.235791 0.235456</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="75">-9.92459 -9.92424 -9.92355 -9.92318 -9.92297 -9.91624 -9.91489 -9.91393 -9.91383 -9.91193 -9.91109 -9.87988 -9.87879 -9.86707 -9.86700 -9.86608 -9.86601 -0.92429 -0.79942 -0.78158 -0.74511 -0.73702 -0.71048 -0.69215 -0.67141 -0.66557 -0.61187 -0.60989 -0.60074 -0.59969 -0.59876 -0.56540 -0.55485 -0.54431 -0.52696 -0.49381 -0.47149 -0.46199 -0.44323 -0.43984 -0.41954 -0.40863 -0.40477 -0.40159 -0.38947 -0.38346 -0.38178 -0.37900 -0.37528 -0.37085 -0.36262 -0.35656 -0.34627 -0.33470 -0.33112 -0.33009 -0.32814 -0.32310 -0.31898 -0.31574 -0.31459 -0.31225 -0.30518 -0.29532 -0.28733 -0.28223 -0.28116 -0.27794 -0.27326 -0.27075 -0.25553 -0.24367 -0.22696 -0.19752 -0.18296</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.12378 -0.05424 -0.04789 -0.03209 0.00304 0.07363 0.07660 0.08644 0.09048 0.09637 0.09807 0.10878 0.11802 0.12083 0.12337 0.12653 0.12942 0.13179 0.14076 0.14232 0.14381 0.14584 0.15277 0.16032 0.16108 0.16626 0.16952 0.17055 0.17304 0.18025 0.18354 0.18417 0.19353 0.19767 0.20029 0.20429 0.20763 0.21354 0.21442 0.21873 0.22289 0.22676 0.23070 0.24013 0.25014 0.25374 0.25478 0.25639 0.26024 0.26272 0.26871 0.27996 0.28807 0.29663 0.29892 0.30029 0.30292 0.30658 0.30899 0.31335 0.31955 0.32493 0.32889 0.33385 0.33805 0.34746 0.35544 0.35885 0.36011 0.36612 0.36712 0.37042 0.37226 0.37683 0.38526 0.39098 0.39591 0.39910 0.40131 0.40201 0.40463 0.41172 0.41426 0.42280 0.43162 0.43846 0.44893 0.45600 0.46055 0.46139 0.46852 0.48443 0.48946 0.50316 0.51353 0.52551 0.53376 0.54001 0.55438 0.55744 0.56902 0.58522 0.59031 0.59485 0.60058 0.61228 0.61880 0.62675 0.63273 0.65504 0.66139 0.66879 0.67548 0.69324 0.70351 0.73392 0.75960 0.79655 0.83358 0.84104 0.84440 0.87019 0.89516 0.90658 0.91100 0.92137 0.92900 0.95873 0.98028 0.98049 0.98653 0.99007 1.01547 1.02071 1.03866 1.04555 1.06380 1.07151 1.08612 1.09520 1.09979 1.10482 1.10664 1.11727 1.14169 1.15170 1.15652 1.16685 1.17226 1.17488 1.17918 1.18531 1.19181 1.21488 1.23010 1.23804 1.25272 1.25837 1.27492 1.28028 1.29331 1.30156 1.32439 1.34887 1.37669 1.41365 1.47770 1.51272 1.53610 1.76370 22.30592 22.41916 22.51951 22.53477 22.56216 22.59189 22.60204 22.62792 22.63423 22.65109 22.65174 22.65363 22.65591 22.66458 22.68721 22.71253 22.72482 22.75679 22.76663 22.78301 22.81270 41.60264</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="272">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="272">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|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|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="272">-18.73334 -9.97127 -9.93741 -9.93306 -9.93180 -9.92459 -9.92424 -9.92355 -9.92318 -9.92297 -9.91624 -9.91489 -9.91393 -9.91383 -9.91193 -9.91109 -9.87988 -9.87879 -9.86707 -9.86700 -9.86608 -9.86601 -0.92429 -0.79942 -0.78158 -0.74511 -0.73702 -0.71048 -0.69215 -0.67141 -0.66557 -0.61187 -0.60989 -0.60074 -0.59969 -0.59876 -0.56540 -0.55485 -0.54431 -0.52696 -0.49381 -0.47149 -0.46199 -0.44323 -0.43984 -0.41954 -0.40863 -0.40477 -0.40159 -0.38947 -0.38346 -0.38178 -0.37900 -0.37528 -0.37085 -0.36262 -0.35656 -0.34627 -0.33470 -0.33112 -0.33009 -0.32814 -0.32310 -0.31898 -0.31574 -0.31459 -0.31225 -0.30518 -0.29532 -0.28733 -0.28223 -0.28116 -0.27794 -0.27326 -0.27075 -0.25553 -0.24367 -0.22696 -0.19752 -0.18296 -0.12378 -0.05424 -0.04789 -0.03209 0.00304 0.07363 0.07660 0.08644 0.09048 0.09637 0.09807 0.10878 0.11802 0.12083 0.12337 0.12653 0.12942 0.13179 0.14076 0.14232 0.14381 0.14584 0.15277 0.16032 0.16108 0.16626 0.16952 0.17055 0.17304 0.18025 0.18354 0.18417 0.19353 0.19767 0.20029 0.20429 0.20763 0.21354 0.21442 0.21873 0.22289 0.22676 0.23070 0.24013 0.25014 0.25374 0.25478 0.25639 0.26024 0.26272 0.26871 0.27996 0.28807 0.29663 0.29892 0.30029 0.30292 0.30658 0.30899 0.31335 0.31955 0.32493 0.32889 0.33385 0.33805 0.34746 0.35544 0.35885 0.36011 0.36612 0.36712 0.37042 0.37226 0.37683 0.38526 0.39098 0.39591 0.39910 0.40131 0.40201 0.40463 0.41172 0.41426 0.42280 0.43162 0.43846 0.44893 0.45600 0.46055 0.46139 0.46852 0.48443 0.48946 0.50316 0.51353 0.52551 0.53376 0.54001 0.55438 0.55744 0.56902 0.58522 0.59031 0.59485 0.60058 0.61228 0.61880 0.62675 0.63273 0.65504 0.66139 0.66879 0.67548 0.69324 0.70351 0.73392 0.75960 0.79655 0.83358 0.84104 0.84440 0.87019 0.89516 0.90658 0.91100 0.92137 0.92900 0.95873 0.98028 0.98049 0.98653 0.99007 1.01547 1.02071 1.03866 1.04555 1.06380 1.07151 1.08612 1.09520 1.09979 1.10482 1.10664 1.11727 1.14169 1.15170 1.15652 1.16685 1.17226 1.17488 1.17918 1.18531 1.19181 1.21488 1.23010 1.23804 1.25272 1.25837 1.27492 1.28028 1.29331 1.30156 1.32439 1.34887 1.37669 1.41365 1.47770 1.51272 1.53610 1.76370 22.30592 22.41916 22.51951 22.53477 22.56216 22.59189 22.60204 22.62792 22.63423 22.65109 22.65174 22.65363 22.65591 22.66458 22.68721 22.71253 22.72482 22.75679 22.76663 22.78301 22.81270 41.60264</array>
                        <matrix cols="272"
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                           <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  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">22  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">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>
                        </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="272">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="272">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="272">1.13251 0.85916 0.96867 0.88466 1.11569 1.27916 0.97482 0.27188 0.37967 0.37218 1.17439 0.81394 0.72399 0.52621 0.84684 0.85090 0.86180 0.05653 -0.00564 0.00844 1.17439 0.81393 0.72322 0.53424 0.86335 0.83503 0.86135 -0.01831 0.07668 0.01079 1.17445 0.81370 0.75000 0.49114 0.92446 0.88990 0.74506 -0.15017 -0.22002 0.22273 1.17446 0.81369 0.75178 0.49082 0.90843 0.90964 0.73632 -0.25691 -0.13297 0.22609 1.17456 0.81354 0.77457 0.47304 0.86758 0.91027 0.70724 0.10607 0.13139 0.17778 1.17427 0.81420 0.72426 0.71585 0.91945 0.86778 0.91302 0.24520 0.15737 0.22068 1.17427 0.81426 0.72369 0.71253 0.89600 0.94524 0.85923 0.20484 0.24508 0.14816 1.17427 0.81426 0.72366 0.71245 0.88566 0.93963 0.87529 0.19261 0.23420 0.17183 1.17427 0.81420 0.72422 0.71622 0.87664 0.90962 0.91365 0.15255 0.24684 0.22217 1.17426 0.81426 0.72367 0.71315 0.92178 0.90486 0.87426 0.22255 0.20631 0.16902 1.17427 0.81425 0.72379 0.71240 0.93284 0.90944 0.85764 0.23878 0.21154 0.14852 1.17437 0.81376 0.74770 0.63660 0.92050 0.93915 0.75408 0.18650 0.20418 0.25621 1.17435 0.81371 0.74661 0.63446 0.95605 0.91028 0.75665 0.22184 0.12998 0.25439 1.17435 0.81379 0.75505 0.41261 0.92430 0.91822 0.76349 -0.15953 -0.36442 0.20192 1.17442 0.81380 0.75298 0.64196 0.92177 0.93263 0.73213 0.01993 0.21084 0.26885 1.17437 0.81389 0.75505 0.43789 0.91047 0.86369 0.82445 -0.12781 -0.07860 0.01983 1.17441 0.81401 0.75398 0.55748 0.91920 0.86914 0.81439 0.05372 0.20961 0.22029 1.17440 0.81396 0.75380 0.56723 0.93285 0.84594 0.82707 0.09191 0.17044 0.19149 1.17441 0.81413 0.75439 0.53698 0.92637 0.86303 0.81670 0.07089 0.10769 0.17551 1.17441 0.81411 0.75494 0.53165 0.91484 0.86671 0.82354 -0.01354 0.18426 0.19134 1.17443 0.81414 0.75708 0.54068 0.93982 0.85090 0.80520 0.13825 0.08091 0.13522 0.51129 0.26484 0.51192 0.27508 0.51192 0.27544 0.51142 0.28649 0.51119 0.28302 0.50759 0.22159 0.50763 0.22240 0.51143 0.28652 0.51119 0.28262 0.51132 0.26421 0.51212 0.28052 0.51164 0.27184 0.51139 0.28605 0.51111 0.28200 0.50778 0.22234 0.50727 0.21959 0.51136 0.28618 0.51128 0.28462 0.51760 0.22603 0.51873 0.20020 0.51577 0.25499 0.51565 0.24846 0.51651 0.22596 0.51553 0.25204 0.51539 0.25176 0.51522 0.24964</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="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O C C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.238387 0.142594 0.125328 0.358756 0.378652 -0.136042 -0.752086 -0.723291 -0.723843 -0.750379 -0.724120 -0.723470 -0.633043 -0.598309 0.560218 -0.469307 0.406755 -0.386216 -0.369093 -0.240094 -0.242259 -0.236640 0.223866 0.213005 0.212635 0.202088 0.205787 0.270815 0.269970 0.202044 0.206190 0.224464 0.207352 0.216511 0.202560 0.206890 0.269876 0.273145 0.202454 0.204105 0.256372 0.281072 0.229233 0.235898 0.257526 0.232432 0.232848 0.235138</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.84256051e+00 -7.19739349e-01 1.72122235e-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">-4.6833 -1.8294 0.4375</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0469</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.0028 -126.3095 -135.8917</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6648 0.5353 -4.7475</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0652 3.7585 -5.8237 -4.6648 0.5353 -4.7475</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-177.5121 -20.9120 -3.3498 -23.3184 -39.8585 8.4558 -14.5175 -5.9052 8.7512 22.4644</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7248.1404 -3365.5907 -630.8489 -175.4227 14.4413 -85.9780 112.0902 46.4974 142.0993 -1867.7185 -1462.7034 -684.0404 -52.4790 -19.9465 -40.1641</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">-889.826305</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.774E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.339E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.5354058,2.7943789,-4.3297846,-3.468163,0.398012,-3.5296566</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H26O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8425605 -0.7197393 0.1721222</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="3.26503285"
                        y3="1.2098157"
                        z3="-0.27461642">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000000032 0.000102876 -0.000026038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004880 0.000011554 -0.000044511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002379 -0.000014515 0.000035913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000015203 -0.000060687 0.000002821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000644 0.000043980 -0.000072640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000025028 0.000010116 0.000074102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014775 0.000043828 -0.000004648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002885 -0.000018026 0.000007451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000031547 -0.000005577 0.000043706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000004286 -0.000005655 -0.000021247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000015853 -0.000000805 -0.000024713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001536 -0.000003829 -0.000003698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000036008 0.000002970 -0.000005203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000006806 -0.000041345 -0.000029202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013244 -0.000014518 0.000061880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000032644 0.000051243 0.000010752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000057159 0.000056107 -0.000053095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000041286 -0.000030608 0.000027227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000017551 -0.000044527 0.000033138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004809 -0.000018947 0.000029954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000022496 0.000003906 -0.000005560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002602 0.000017279 -0.000016162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008834 -0.000008231 0.000007458</array>
                     </property>
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
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                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
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                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.22409999999985</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3">
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         </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-KIMIK2109</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000160881</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">5-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">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H26O)]</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"
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                      id="zmat"
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                        id="a35"
                        x3="1.76913"
                        y3="4.59068"
                        z3="0.9607"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.31898"
                        y3="3.20738"
                        z3="2.00525"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.78708"
                        y3="3.11568"
                        z3="0.9759"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.54858"
                        y3="2.96423"
                        z3="-1.60736"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.53634"
                        y3="4.44533"
                        z3="-1.57482"/>
                  <atom elementType="H"
                        id="a40"
                        x3="0.91738"
                        y3="2.95716"
                        z3="-2.35609"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.82546"
                        y3="-2.58747"
                        z3="0.34206"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.2666"
                        y3="1.22363"
                        z3="0.15854"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.42828"
                        y3="-2.58721"
                        z3="0.52965"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-3.64282"
                        y3="-2.74644"
                        z3="1.43117"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.67777"
                        y3="0.54078"
                        z3="-1.25332"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.06673"
                        y3="-2.16631"
                        z3="1.26654"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.08997"
                        y3="1.13139"
                        z3="-1.39209"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-6.80251"
                        y3="-0.20853"
                        z3="-0.13224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <formula concise="C 21 H 26 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.22409999999985</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/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,22,20,21,18,19,16,13,14,17,15,4,5,6,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s16;s17;s17;s18;s19;s20s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;s22;/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-30260.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=000160881-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000160881</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 12 12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000200 0.000057 0.028181 0.010443</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">-6.225406e-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">1737.3265800792</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">632</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">272</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">80</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">80</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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="3.265033"
                                 y3="1.209816"
                                 z3="-0.274616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.433136"
                                 y3="-1.685728"
                                 z3="0.064241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.896736"
                                 y3="2.908611"
                                 z3="-0.144702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.10974"
                                 y3="-0.888702"
                                 z3="0.068397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.857758"
                                 y3="1.366882"
                                 z3="-0.058664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.146168"
                                 y3="0.598338"
                                 z3="-0.107894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.195223"
                                 y3="-3.205589"
                                 z3="0.268504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.156813"
                                 y3="-1.494727"
                                 z3="-1.305262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.355942"
                                 y3="-1.185329"
                                 z3="1.21897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.52067"
                                 y3="3.533362"
                                 z3="-0.050979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.751732"
                                 y3="3.486255"
                                 z3="1.026017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.518816"
                                 y3="3.340717"
                                 z3="-1.510313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.883378"
                                 y3="-1.500327"
                                 z3="0.219339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.327806"
                                 y3="0.672932"
                                 z3="0.073711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.383529"
                                 y3="-0.77827"
                                 z3="0.184362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.562141"
                                 y3="-1.520001"
                                 z3="0.293175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.962301"
                                 y3="-1.111235"
                                 z3="0.154757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.958237"
                                 y3="-1.889403"
                                 z3="0.823349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.403355"
                                 y3="-0.019414"
                                 z3="-0.656437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.324697"
                                 y3="-1.562393"
                                 z3="0.733081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.77255"
                                 y3="0.298809"
                                 z3="-0.754618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-5.739418"
                                 y3="-0.460492"
                                 z3="-0.052865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.170773"
                                 y3="-3.724551"
                                 z3="0.25976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.710146"
                                 y3="-3.423393"
                                 z3="1.238864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.579841"
                                 y3="-3.6413"
                                 z3="-0.541234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.099836"
                                 y3="-2.073625"
                                 z3="-1.309506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.526149"
                                 y3="-1.859928"
                                 z3="-2.137678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.393738"
                                 y3="-0.433577"
                                 z3="-1.4777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.601993"
                                 y3="-0.120008"
                                 z3="1.090022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.296516"
                                 y3="-1.768199"
                                 z3="1.219582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.867072"
                                 y3="-1.322281"
                                 z3="2.201929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.431389"
                                 y3="4.632606"
                                 z3="-0.118307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.175975"
                                 y3="3.202374"
                                 z3="-0.879207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.017658"
                                 y3="3.297281"
                                 z3="0.908851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.769131"
                                 y3="4.590679"
                                 z3="0.960697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.318981"
                                 y3="3.207383"
                                 z3="2.00525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.78708"
                                 y3="3.115677"
                                 z3="0.975895">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.548583"
                                 y3="2.964229"
                                 z3="-1.607361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.536342"
                                 y3="4.445326"
                                 z3="-1.574818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="0.917383"
                                 y3="2.957156"
                                 z3="-2.356085">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.825461"
                                 y3="-2.587474"
                                 z3="0.342055">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.266595"
                                 y3="1.223625"
                                 z3="0.158536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.428275"
                                 y3="-2.587211"
                                 z3="0.529652">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.642824"
                                 y3="-2.746441"
                                 z3="1.431166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.67777"
                                 y3="0.540784"
                                 z3="-1.253324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.066732"
                                 y3="-2.166312"
                                 z3="1.266535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.089967"
                                 y3="1.131392"
                                 z3="-1.392087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-6.802511"
                                 y3="-0.208526"
                                 z3="-0.13224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.22409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,22,20,21,18,19,16,13,14,17,15,4,5,6,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s16;s17;s17;s18;s19;s20s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.818349 7.414770 7.291880 6.907466 5.902683 4.763123 6.418292 5.200895 3.099121 3.813781 2.582645 1.790875 0.000000 2.329061 4.929705 2.207264 4.161417 2.801942 2.814669 6.373805 5.323126 4.584655 3.488573 1.100811 2.800065 5.050144 4.059982 5.083513 6.393070 7.183066 8.400797 7.128449 9.367189 8.250905 9.303145 7.015424 6.544808 6.928302 6.123786 5.915844 4.604203 3.711683 5.496262 4.729166 3.722485 4.376611 3.809660 1.792228 1.795354 0.000000 2.316781 5.019839 2.207049 4.224432 2.794435 2.829802 6.481024 4.749732 5.336059 3.488058 2.800386 1.100719 5.103136 4.043471 5.080733 6.373257 7.077027 8.473771 6.725470 9.378513 7.837769 9.101436 7.131439 6.994913 6.691085 5.654872 4.950693 3.868655 4.583109 6.159433 5.884154 3.725721 3.802533 4.377250 3.138122 3.823873 2.598659 0.000000 3.891969 6.623758 2.194498 5.610775 3.498002 4.162099 8.042775 6.497981 6.889098 2.717547 2.780387 1.106630 6.244690 4.519253 5.836658 6.976756 7.355582 8.721834 6.721453 9.407069 7.593975 8.906182 8.777972 8.438682 8.218924 7.434084 6.635689 5.654895 6.110799 7.781740 7.277459 2.455293 3.063571 3.742931 2.550324 3.794290 3.136630 1.794252 0.000000 3.591263 5.808904 2.212012 4.700048 2.794758 3.482571 7.075058 5.605122 6.462576 2.777323 3.523450 1.106423 5.148118 3.559787 4.701027 5.762947 6.156954 7.574273 5.515211 8.302580 6.481269 7.829313 7.878604 7.539832 7.042519 6.625481 5.482487 4.934944 5.909394 7.368255 6.913012 3.103864 2.573606 3.810495 3.794063 4.386928 3.824001 1.794840 1.791128 0.000000 4.555349 2.773138 5.518058 2.147111 3.974739 3.477948 2.450153 3.873713 3.898626 6.279425 6.181906 6.249437 1.095583 3.468758 2.181684 2.615823 4.069583 4.858262 5.047257 6.247250 6.393047 6.912138 3.534237 2.248347 2.229035 4.611071 3.737929 4.547899 4.572749 4.629427 3.783020 7.343103 6.246564 6.192632 7.266300 6.048979 6.064292 6.131132 7.323935 6.166955 0.000000 4.552303 5.528173 2.758828 3.983678 2.140228 3.479787 6.287913 6.240633 6.208100 2.436224 3.870700 3.876293 3.470734 1.091688 2.188163 2.762781 2.885655 4.168676 2.602897 4.955824 3.739098 4.784045 7.352528 6.210987 6.241173 7.318364 6.144208 6.120699 6.092072 7.290491 6.083718 3.520705 2.236195 2.219232 4.603927 3.745778 4.547551 4.550129 4.608723 3.754758 4.351420 0.000000 6.090271 4.966145 6.005372 3.951612 4.605097 4.830200 4.671972 5.979435 5.991460 6.214684 6.873559 6.927275 2.573199 3.470943 2.117307 1.101262 2.161547 2.640815 3.449830 4.034072 4.600287 4.842336 5.719766 4.281204 4.280525 6.801655 5.673615 6.524066 6.539514 6.809523 5.695372 7.317062 5.963877 5.910977 7.869645 6.580435 7.105722 7.155467 7.916712 6.676046 2.261530 3.832276 0.000000 8.141262 7.284422 7.420955 6.196800 6.276485 6.860662 6.951366 8.359974 8.152445 7.168021 8.252992 8.505781 4.848487 4.952185 4.006398 2.669910 2.183170 1.097015 3.442689 2.172093 3.915033 3.438549 7.961230 6.391829 6.588831 9.186842 8.057092 8.854218 8.659765 8.995195 7.682503 8.195396 6.841898 6.609908 9.129290 7.771557 8.712942 8.954212 9.358483 8.226164 4.601848 4.798695 2.396312 0.000000 6.059899 6.636001 4.428627 5.168233 3.822252 4.958397 7.130450 7.131446 7.652765 3.879979 5.787200 5.051436 4.360808 2.702002 3.011708 2.807690 2.189250 3.443541 1.093878 3.921145 2.166879 3.437636 8.208840 7.138301 6.755692 8.205452 6.710746 7.141845 7.676123 8.662327 7.631824 4.803905 3.078866 3.876757 6.409249 5.805435 6.439261 5.771758 5.753916 4.469906 4.960228 2.109748 3.811115 4.352432 0.000000 10.042670 9.587699 8.731341 8.361968 7.885948 8.774057 9.373365 10.563429 10.468845 8.061075 9.650790 9.776441 7.060041 6.513018 5.949500 4.653653 3.462186 2.172290 3.924356 1.095403 3.440463 2.181232 10.404240 8.866488 8.955827 11.460228 10.183610 10.952380 10.864631 11.370317 10.013382 8.938689 7.572747 7.447948 10.351387 9.163572 10.313771 10.430982 10.468705 9.388885 6.966661 5.980021 4.715447 2.497796 5.016286 0.000000 8.429764 9.093973 6.368288 7.619027 6.099910 7.368511 9.497965 9.612855 10.070254 5.333527 7.628988 6.969297 6.723354 5.003691 5.318135 4.723934 3.456742 3.913333 2.170298 3.439174 1.095589 2.179311 10.586316 9.407961 9.073505 10.682277 9.151030 9.612342 10.082706 11.095381 9.958213 5.965179 4.457729 5.154521 8.034269 7.544949 8.461241 7.858313 7.411040 6.352241 7.199271 4.126877 5.561392 5.010246 2.487321 4.347090 0.000000 10.167960 10.343558 8.306329 8.940420 7.820936 8.985014 10.444983 11.096715 11.282331 7.312308 9.389784 9.150994 7.801618 6.537675 6.451990 5.418710 3.955308 3.439243 3.444533 2.183042 2.182999 1.095424 11.529486 10.134394 9.998987 12.104975 10.650358 11.279047 11.470156 12.273812 10.978561 8.001747 6.621941 6.843908 9.884327 9.066197 10.209728 9.984253 9.657942 8.635033 8.004393 5.725554 5.914276 4.343832 4.339560 2.516122 2.513046 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H26O</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="-3.184846"
                                 y3="0.997778"
                                 z3="0.131893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-3.192233"
                                 y3="-1.922019"
                                 z3="0.087306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.909602"
                                 y3="2.802263"
                                 z3="-0.148664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.913645"
                                 y3="-1.05802"
                                 z3="0.014075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.786615"
                                 y3="1.264199"
                                 z3="-0.077361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.032453"
                                 y3="0.434963"
                                 z3="0.03813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.870085"
                                 y3="-3.439365"
                                 z3="0.040558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.944849"
                                 y3="-1.633837"
                                 z3="1.423812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.1238"
                                 y3="-1.592118"
                                 z3="-1.120468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.4734"
                                 y3="3.491252"
                                 z3="-0.292663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.777382"
                                 y3="3.211008"
                                 z3="-1.379582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.573675"
                                 y3="3.335141"
                                 z3="1.160397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.654142"
                                 y3="-1.613486"
                                 z3="-0.063014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.436307"
                                 y3="0.626587"
                                 z3="-0.127985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.571506"
                                 y3="-0.823113"
                                 z3="-0.090209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.789713"
                                 y3="-1.506195"
                                 z3="-0.112604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.163744"
                                 y3="-1.009285"
                                 z3="-0.003894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.209608"
                                 y3="-1.795075"
                                 z3="-0.581086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.533732"
                                 y3="0.181377"
                                 z3="0.696156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="5.555079"
                                 y3="-1.386088"
                                 z3="-0.512276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.882291"
                                 y3="0.582583"
                                 z3="0.773755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="5.898599"
                                 y3="-0.189407"
                                 z3="0.161399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.816371"
                                 y3="-4.007578"
                                 z3="0.09323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.36003"
                                 y3="-3.727001"
                                 z3="-0.898295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.243955"
                                 y3="-3.756698"
                                 z3="0.895822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.855373"
                                 y3="-2.260256"
                                 z3="1.478384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.307576"
                                 y3="-1.877998"
                                 z3="2.294613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.240908"
                                 y3="-0.575322"
                                 z3="1.485487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.428565"
                                 y3="-0.534349"
                                 z3="-1.102562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.031595"
                                 y3="-2.222839"
                                 z3="-1.070302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.614119"
                                 y3="-1.8005"
                                 z3="-2.080031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.32423"
                                 y3="4.58511"
                                 z3="-0.338099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.133498"
                                 y3="3.282008"
                                 z3="0.570718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.996177"
                                 y3="3.187177"
                                 z3="-1.219079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.855031"
                                 y3="4.313757"
                                 z3="-1.426899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.316163"
                                 y3="2.85894"
                                 z3="-2.32153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.791943"
                                 y3="2.791089"
                                 z3="-1.30135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.583024"
                                 y3="2.914392"
                                 z3="1.285961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.651449"
                                 y3="4.437984"
                                 z3="1.112249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-0.964794"
                                 y3="3.072483"
                                 z3="2.046087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.536137"
                                 y3="-2.702638"
                                 z3="-0.074186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="1.345284"
                                 y3="1.216625"
                                 z3="-0.259891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.716807"
                                 y3="-2.597551"
                                 z3="-0.240683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="3.949513"
                                 y3="-2.725088"
                                 z3="-1.101535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.770547"
                                 y3="0.758251"
                                 z3="1.226566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="6.336121"
                                 y3="-1.99909"
                                 z3="-0.974996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="5.145273"
                                 y3="1.491405"
                                 z3="1.326202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.945361"
                                 y3="0.127275"
                                 z3="0.224281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a11 a37" order="S"/>
                           <bond atomRefs2="a12 a39" order="S"/>
                           <bond atomRefs2="a12 a40" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a41" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a42" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 26 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">268.22409999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,22,20,21,18,19,16,13,14,17,15,4,5,6,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s16;s17;s17;s18;s19;s20s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3896302 0.1678195 0.1256494</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= 17020 NPrTT= 85618 LenC2= 14835 LenP2D= 46195.</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= 272 RedAO= T EigKep= 2.71D-04 NBF= 272</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272</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= 264 264 264 264 265 MxSgAt= 48 MxSgA2= 48.</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">-889.349728636977</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.425647575636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075918938659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-888.879739102400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.545908473236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.597143788886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.717404686487</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.605158807101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008015018215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.766281497936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161122690835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.819480748935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053199250999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.825052572226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005571823291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.825977399456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000924827230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826092952613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115553158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826111715400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018762787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826246724463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135009063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826238600258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008124205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826247705456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009105199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826247651281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000054176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826247934369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826247947102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826247947883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826247948060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-889.826247948019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000041</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">-889.826247948</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.850050432442e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.541061237288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.028903366017e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=699680690.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      244862 IEndB=      244862 NGot=  2818572288 MDV=  2129064671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2129064671 LenY=  2128990246</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=  37128 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 2818571532 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=699449838.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 2.86D+03 5.05D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.23D+03 6.56D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 3.85D+00 1.61D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.25D-03 3.22D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 1.21D-07 2.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 9.89D-12 2.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 3.73D-15 7.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 658 with 147 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 275.79 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">439.338 -27.143 240.023 -3.443 15.698 148.020</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1136.734 -209.729 469.985 -21.931 52.878 250.058</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">PT4148S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Sep  5 14:27:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-18.73332 -9.97124 -9.93740 -9.93305 -9.93180 -9.92458 -9.92423 -9.92354 -9.92317 -9.92296 -9.91623 -9.91489 -9.91392 -9.91383 -9.91191 -9.91108 -9.87988 -9.87879 -9.86706 -9.86700 -9.86608 -9.86601 -0.92428 -0.79941 -0.78158 -0.74511 -0.73702 -0.71048 -0.69214 -0.67140 -0.66557 -0.61187 -0.60989 -0.60074 -0.59969 -0.59876 -0.56540 -0.55485 -0.54430 -0.52696 -0.49381 -0.47148 -0.46198 -0.44322 -0.43984 -0.41953 -0.40862 -0.40477 -0.40159 -0.38947 -0.38346 -0.38178 -0.37900 -0.37527 -0.37085 -0.36260 -0.35656 -0.34626 -0.33470 -0.33111 -0.33009 -0.32814 -0.32309 -0.31898 -0.31573 -0.31458 -0.31225 -0.30518 -0.29532 -0.28732 -0.28223 -0.28116 -0.27794 -0.27325 -0.27075 -0.25552 -0.24366 -0.22695 -0.19751 -0.18295</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="192">-0.12378 -0.05424 -0.04788 -0.03209 0.00305 0.07364 0.07661 0.08646 0.09049 0.09637 0.09807 0.10879 0.11804 0.12084 0.12337 0.12653 0.12944 0.13179 0.14076 0.14233 0.14381 0.14584 0.15277 0.16034 0.16108 0.16625 0.16952 0.17056 0.17305 0.18027 0.18354 0.18419 0.19354 0.19767 0.20030 0.20431 0.20764 0.21357 0.21442 0.21874 0.22290 0.22675 0.23071 0.24015 0.25016 0.25374 0.25479 0.25639 0.26025 0.26274 0.26876 0.28003 0.28809 0.29665 0.29894 0.30030 0.30293 0.30662 0.30899 0.31335 0.31955 0.32493 0.32890 0.33385 0.33807 0.34752 0.35542 0.35885 0.36018 0.36619 0.36714 0.37046 0.37224 0.37684 0.38533 0.39099 0.39597 0.39911 0.40133 0.40201 0.40463 0.41174 0.41427 0.42280 0.43163 0.43847 0.44894 0.45600 0.46058 0.46143 0.46856 0.48444 0.48949 0.50314 0.51355 0.52551 0.53376 0.54003 0.55441 0.55743 0.56901 0.58523 0.59029 0.59485 0.60061 0.61228 0.61880 0.62678 0.63276 0.65501 0.66140 0.66878 0.67549 0.69323 0.70354 0.73395 0.75959 0.79653 0.83361 0.84104 0.84444 0.87019 0.89516 0.90659 0.91101 0.92138 0.92906 0.95875 0.98028 0.98050 0.98654 0.99008 1.01549 1.02071 1.03869 1.04560 1.06379 1.07151 1.08611 1.09521 1.09985 1.10483 1.10665 1.11728 1.14170 1.15170 1.15655 1.16686 1.17226 1.17488 1.17918 1.18533 1.19183 1.21492 1.23010 1.23805 1.25275 1.25836 1.27490 1.28028 1.29333 1.30156 1.32441 1.34887 1.37672 1.41365 1.47769 1.51272 1.53611 1.76372 22.30593 22.41918 22.51952 22.53478 22.56217 22.59189 22.60205 22.62793 22.63424 22.65109 22.65174 22.65363 22.65591 22.66459 22.68723 22.71253 22.72482 22.75680 22.76664 22.78302 22.81271 41.60266</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O C C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.238462 0.142396 0.125378 0.359240 0.378403 -0.135941 -0.752113 -0.723146 -0.723910 -0.750305 -0.724122 -0.723518 -0.633508 -0.598408 0.560411 -0.469231 0.406975 -0.386204 -0.369256 -0.240147 -0.242222 -0.236672 0.223871 0.213036 0.212656 0.202058 0.205772 0.270794 0.269984 0.202053 0.206218 0.224458 0.207343 0.216496 0.202569 0.206898 0.269860 0.273155 0.202459 0.204111 0.256434 0.281033 0.229260 0.235862 0.257548 0.232451 0.232835 0.235147</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O C C C 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="22">-0.238462 0.142396 0.125378 0.359240 0.378403 -0.135941 -0.102550 -0.044522 -0.045655 -0.102008 -0.044795 -0.043793 -0.377074 -0.317375 0.560411 -0.239971 0.406975 -0.150342 -0.111707 -0.007696 -0.009387 -0.001525</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.88083611e+00 -6.31102523e-01 -8.16938866e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.39338487e+02 -2.71431502e+01 2.40023426e+02 -3.44323670e+00 1.56978531e+01 1.48019702e+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">-6.5186 -3.0924 -0.0004 0.0002 0.0006 8.6694 30.2935 33.8060 46.0393</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">30.2287 33.7300 46.0300 62.8738 70.5036 95.6475 144.5791 151.7791 161.3557 178.4048 202.4030 212.5383 235.7174 240.1823 247.8531 259.5552 265.4186 283.2744 298.3813 311.5011 328.4130 331.4532 342.3224 350.2901 364.9859 378.4916 387.8388 396.1565 406.2085 429.7987 445.4501 495.8425 508.2560 510.5666 564.7060 587.0640 599.8389 614.8645 628.8372 676.1258 697.1248 737.8855 758.4190 792.3273 806.0504 832.5904 840.7623 848.8667 870.8017 886.6206 907.8951 919.8404 922.8495 931.0472 932.9760 937.9450 941.5082 947.4581 948.0677 953.0118 980.1637 987.9682 999.2820 1021.2639 1025.6379 1027.6203 1029.5712 1031.9487 1083.5761 1088.1867 1172.1900 1175.5300 1194.0246 1199.2537 1201.2943 1214.3391 1217.6382 1228.4069 1243.8630 1259.7350 1280.2726 1324.0290 1346.7809 1364.0083 1365.9390 1366.8165 1369.3141 1373.8188 1383.7420 1393.8363 1396.9840 1426.5809 1437.1602 1453.4144 1454.6115 1464.3686 1471.4896 1474.0392 1476.4847 1477.1912 1478.3453 1478.5928 1490.1791 1492.0628 1497.5824 1506.2962 1510.7822 1562.3124 1572.3771 1583.2005 1601.1800 1633.7934 2967.3842 2968.2492 2974.6963 2974.9123 2978.0626 2978.6104 3059.4322 3060.3190 3063.3056 3064.2935 3064.5933 3064.8583 3074.5762 3074.9940 3079.3075 3109.7616 3110.8894 3113.0607 3116.3339 3122.1069 3132.5028 3133.9415 3145.5738 3158.4701 3168.4923 3173.8031</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.6539 3.8539 4.1138 3.5683 2.9855 4.1910 3.8062 3.4953 2.8585 2.8585 1.3645 1.1933 3.5139 1.1250 1.3519 1.8127 3.0196 2.8023 2.7350 2.8679 1.0881 1.1013 3.7720 3.5126 2.3238 2.7878 2.6587 2.9758 2.8684 2.8559 3.6139 3.0718 2.9063 3.0452 4.6253 4.3169 4.8956 6.1522 3.3388 5.3376 1.8206 5.0248 1.7618 4.6175 3.4324 5.8570 3.9988 1.3066 1.4457 2.4981 1.5166 1.7506 1.6520 1.6923 1.6593 1.4346 1.5956 1.2222 1.2270 3.2980 1.6032 3.5586 1.3374 1.6009 1.3992 1.9524 1.4002 1.3806 2.4644 1.6321 1.9598 1.2079 1.1347 2.9469 2.9347 2.7758 3.0096 2.3964 1.5668 2.4053 3.3386 1.4806 1.5353 1.5365 1.1892 1.2446 1.2302 1.5783 5.3418 1.2335 1.2140 2.7978 2.3125 1.0489 1.0482 1.4521 1.0638 1.1619 1.0544 1.0517 1.0505 1.8174 1.0512 1.0512 1.8819 1.0609 1.2251 6.4886 6.5077 6.1244 5.9085 6.2512 1.0355 1.0355 1.0364 1.0365 1.0371 1.0371 1.1000 1.1002 1.0996 1.0995 1.0993 1.0993 1.0981 1.0980 1.0875 1.0984 1.0983 1.0978 1.0974 1.0873 1.0869 1.0900 1.0925 1.0953 1.0969 1.0938</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0020 0.0026 0.0051 0.0083 0.0087 0.0226 0.0469 0.0474 0.0438 0.0536 0.0329 0.0318 0.1150 0.0382 0.0489 0.0720 0.1253 0.1325 0.1435 0.1640 0.0691 0.0713 0.2604 0.2539 0.1824 0.2353 0.2356 0.2752 0.2789 0.3108 0.4225 0.4450 0.4423 0.4677 0.8690 0.8766 1.0378 1.3704 0.7779 1.4377 0.5213 1.6119 0.5971 1.7079 1.3139 2.3922 1.6654 0.5547 0.6459 1.1570 0.7366 0.8727 0.8289 0.8643 0.8510 0.7436 0.8333 0.6464 0.6498 1.7648 0.9075 2.0465 0.7869 0.9837 0.8672 1.2147 0.8745 0.8662 1.7048 1.1387 1.5866 0.9835 0.9532 2.4971 2.4953 2.4117 2.6290 2.1306 1.4283 2.2490 3.2242 1.5292 1.6407 1.6842 1.3073 1.3700 1.3591 1.7551 6.0263 1.4120 1.3959 3.3547 2.8141 1.3055 1.3067 1.8346 1.3572 1.4875 1.3542 1.3521 1.3527 2.3410 1.3754 1.3788 2.4867 1.4183 1.6475 9.3312 9.4796 9.0446 8.9249 9.8312 5.3722 5.3751 5.4036 5.4045 5.4195 5.4214 6.0665 6.0710 6.0793 6.0828 6.0829 6.0842 6.1161 6.1168 6.0753 6.2583 6.2622 6.2681 6.2794 6.2442 6.2837 6.3077 6.3689 6.4379 6.4882 6.4918</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.4472 0.1093 0.9228 0.2308 0.0378 1.3987 0.2224 0.9540 0.0821 0.6538 0.3675 0.1256 0.2324 0.1111 0.6063 1.4033 1.0090 3.1813 1.5852 0.1895 0.1046 0.2212 9.5290 6.1426 0.6745 0.1454 0.5074 0.2737 1.0714 1.3818 0.9584 15.3155 2.7470 11.3976 13.0479 0.2166 1.4047 0.9233 2.5413 2.1854 53.5207 3.5001 49.6214 0.8811 1.0400 9.3136 10.3502 1.5223 2.9963 42.9541 1.3734 0.4027 0.5257 0.4114 18.0858 12.9210 30.7777 0.4152 1.7751 37.2339 1.4342 0.0766 0.1938 20.4506 3.2008 16.9251 1.1073 2.9343 47.6951 8.9711 6.2323 1.1205 7.5048 3.3730 7.2153 0.8470 1.6812 1.4964 30.0537 85.5046 1.8334 28.0489 8.7676 6.7964 10.3375 44.5853 106.6281 17.7435 2.5317 32.1714 32.3309 5.7829 13.0184 0.8992 0.0844 220.7612 4.6953 17.3813 1.2736 3.7172 1.8132 1.1588 5.6092 15.5694 115.0705 30.4288 0.6760 7.2035 12.7828 10.0310 4.0746 17.3649 16.9433 20.0436 0.7229 91.2640 78.7172 41.9408 0.8018 0.1229 37.3543 58.6436 27.9376 40.8323 91.4053 101.9745 10.6114 0.5441 4.5438 14.7110 9.1993 5.5846 1.0129 11.9893 18.7260 31.6072 16.7619 12.1990</array>
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                        id="a48"
                        x3="-6.802511"
                        y3="-0.208526"
                        z3="-0.13224"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a11 a37" order="S"/>
                  <bond atomRefs2="a12 a39" order="S"/>
                  <bond atomRefs2="a12 a40" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a41" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a42" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">268.22409999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,9,10,11,12,22,20,21,18,19,16,13,14,17,15,4,5,6,2,3,1/E:(1,2,3,4,5,6)(8,9)(10,11)(13,14)(17,18)(20,21)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:48O1CCC3C3C3CCCCCCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s1s4s5;s2;s2;s2;s3;s3;s3;s4;s5;s13s14;s15;s16;s17;s17;s18;s19;s20s21;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s14;s16;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
