<?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-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284526</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.57406"
                        y3="0.60813"
                        z3="-0.55955"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.39929"
                        y3="-0.86963"
                        z3="0.74183"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.38096"
                        y3="-1.40212"
                        z3="1.66037"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.85297"
                        y3="-0.15365"
                        z3="-2.14027"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.52978"
                        y3="-0.11129"
                        z3="3.40368"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.89864"
                        y3="1.74654"
                        z3="-2.30964"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.69688"
                        y3="1.41308"
                        z3="0.21219"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.14573"
                        y3="0.49947"
                        z3="1.01454"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.32268"
                        y3="-0.75765"
                        z3="-0.85415"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.54651"
                        y3="-1.67661"
                        z3="-0.05629"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2672"
                        y3="0.83505"
                        z3="1.6028"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.80887"
                        y3="1.41818"
                        z3="-0.20154"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.97296"
                        y3="-1.70386"
                        z3="0.34867"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.09006"
                        y3="-1.11123"
                        z3="-1.44791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.41701"
                        y3="2.76138"
                        z3="0.23477"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.34579"
                        y3="0.89427"
                        z3="1.87525"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.08059"
                        y3="-0.20604"
                        z3="2.28788"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.22881"
                        y3="1.0556"
                        z3="-1.58155"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.52503"
                        y3="-1.14705"
                        z3="-1.71125"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.2627"
                        y3="-3.0252"
                        z3="-0.06162"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.37925"
                        y3="3.4495"
                        z3="-1.12441"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.6300"
                        y3="0.97591"
                        z3="1.05894"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.80986"
                        y3="-1.21632"
                        z3="-0.89444"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.53206"
                        y3="-2.99492"
                        z3="-0.90451"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.17314"
                        y3="1.67454"
                        z3="2.34211"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.23566"
                        y3="2.44227"
                        z3="-0.01522"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.42997"
                        y3="-2.71542"
                        z3="0.23516"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.03786"
                        y3="-1.90961"
                        z3="-2.22633"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.97971"
                        y3="3.41774"
                        z3="1.01203"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.47461"
                        y3="2.59087"
                        z3="0.53847"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.46382"
                        y3="0.1372"
                        z3="2.68346"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.15186"
                        y3="1.8569"
                        z3="2.38701"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.33788"
                        y3="-2.11232"
                        z3="-2.21997"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.63627"
                        y3="-0.3906"
                        z3="-2.52074"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.58081"
                        y3="-3.82122"
                        z3="-0.41786"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.51777"
                        y3="-3.28885"
                        z3="0.9900"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.35878"
                        y3="3.70567"
                        z3="-1.43488"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.80343"
                        y3="2.80207"
                        z3="-1.9060"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-1.96301"
                        y3="4.37749"
                        z3="-1.11539"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.82873"
                        y3="0.02646"
                        z3="0.54069"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.58935"
                        y3="1.76053"
                        z3="0.29328"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.49424"
                        y3="1.18651"
                        z3="1.69995"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.75962"
                        y3="-1.97444"
                        z3="-0.10344"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.01206"
                        y3="-0.25455"
                        z3="-0.4005"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.67268"
                        y3="-1.45083"
                        z3="-1.5277"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.32675"
                        y3="-2.76906"
                        z3="-1.95801"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.22423"
                        y3="-2.22107"
                        z3="-0.54205"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.05906"
                        y3="-3.95483"
                        z3="-0.86536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
               </bondArray>
               <formula concise="C18H24O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1889999999998</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/C18H24O6/c1-5-15-9-11(19)21-13-17(7-3,23-15)14-18(13,8-4)24-16(9,6-2)10(15)12(20)22-14/h9-10,13-14H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,15,16,19,20,11,12,17,18,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;s7s8;s7s8;s3s9s10;s4s9s10;s7;s8;s3s5s11;s4s6s12;s9;s10;s15;s16;s19;s20;s11;s12;s13;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-30131.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=000284526.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284526</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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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="52">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 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">7 9 8 10 13 17 14 18 17 18 11 12 15 11 12 16 13 14 19 13 14 20 17 25 18 26 27 28 21 29 30 22 31 32 23 33 34 24 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4188 1.4196 1.4188 1.4197 1.4064 1.3837 1.4065 1.3841 1.2065 1.2067 1.5661 1.5616 1.5287 1.5669 1.5609 1.5287 1.5698 1.5727 1.5271 1.5727 1.5699 1.527 1.4882 1.1226 1.4874 1.125 1.1158 1.1163 1.5239 1.1073 1.1135 1.5239 1.1137 1.1073 1.5241 1.1071 1.1135 1.524 1.107 1.1138 1.097 1.1 1.0964 1.0998 1.097 1.0964 1.0968 1.0999 1.0957 1.0968 1.0997 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">7 8 13 14 1 1 1 11 11 12 2 2 2 11 11 12 1 1 1 13 13 14 2 2 2 13 13 14 7 7 7 8 8 17 7 7 7 8 8 18 3 3 3 9 9 10 4 4 4 9 9 10 7 7 7 21 21 29 8 8 8 22 22 31 3 3 5 4 4 6 9 9 9 23 23 33 10 10 10 24 24 35 15 15 15 37 37 38 16 16 16 40 40 41 19 19 19 43 43 44 20 20 20 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">9 10 17 18 11 12 15 12 15 15 11 12 16 12 16 16 13 14 19 14 19 19 13 14 20 14 20 20 8 17 25 17 25 25 8 18 26 18 26 26 9 10 27 10 27 27 9 10 28 10 28 28 21 29 30 29 30 30 22 31 32 31 32 32 5 11 11 6 12 12 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">123.3146 123.3131 123.0545 122.9146 116.3096 116.9938 102.5438 88.3898 116.2107 117.0818 116.1027 117.1787 102.5412 88.3859 116.1813 117.1343 117.4084 116.9818 102.8494 87.3434 116.8562 115.9787 116.4514 117.9228 102.8406 87.3397 116.0233 116.83 89.6043 121.132 109.376 121.055 109.3818 105.4129 89.9864 121.1494 108.9595 121.2287 108.9589 105.5726 121.3759 121.1107 99.8201 90.4295 112.1639 112.6576 121.3333 121.5888 99.7317 90.4283 112.4616 111.9724 111.9262 110.3109 108.4449 110.4024 109.6305 105.9274 111.9495 108.4359 110.3187 109.6244 110.4006 105.9106 113.9829 120.9696 125.0471 114.0428 120.7204 125.2364 111.9963 110.3143 108.2678 110.4363 109.6498 105.9721 112.0265 110.3204 108.2518 110.4468 109.6437 105.9433 112.3915 111.0024 111.203 107.1614 107.4564 107.3798 111.0052 112.3928 111.1843 107.1735 107.3905 107.4495 112.2916 110.8489 111.3366 106.7952 107.755 107.5736 112.297 110.8502 111.3103 106.8275 107.7427 107.5752</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="178">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">9 9 9 7 7 7 10 10 10 8 8 8 17 17 17 13 13 18 18 18 14 14 1 1 1 12 12 12 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 12 12 12 2 2 2 12 12 12 16 16 16 2 2 2 11 11 11 16 16 16 2 2 2 11 11 11 12 12 12 1 1 1 14 14 14 19 19 19 1 1 1 13 13 13 19 19 19 1 1 1 13 13 13 14 14 14 2 2 2 14 14 14 20 20 20 2 2 2 13 13 13 20 20 20 2 2 2 13 13 13 14 14 14 7 7 8 8 25 25 7 7 8 8 26 26 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">7 7 7 9 9 9 8 8 8 10 10 10 13 13 13 17 17 14 14 14 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">11 12 15 13 14 19 11 12 16 13 14 20 9 10 27 5 11 9 10 28 6 12 8 17 25 8 17 25 8 17 25 8 18 26 8 18 26 8 18 26 21 29 30 21 29 30 21 29 30 7 17 25 7 17 25 7 17 25 7 18 26 7 18 26 7 18 26 22 31 32 22 31 32 22 31 32 3 10 27 3 10 27 3 10 27 4 10 28 4 10 28 4 10 28 23 33 34 23 33 34 23 33 34 3 9 27 3 9 27 3 9 27 4 9 28 4 9 28 4 9 28 24 35 36 24 35 36 24 35 36 3 5 3 5 3 5 4 6 4 6 4 6 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">-51.8391 50.6751 -179.7746 51.1498 -50.7037 -179.0417 53.1066 -49.3859 -179.1357 -53.0201 48.8098 178.9545 -55.1251 57.1021 -178.7669 178.8648 -1.3476 57.2908 -55.3311 -178.775 178.8801 -1.3346 105.1885 -21.5739 -144.363 -14.3261 -141.0885 96.1224 -133.9169 99.3208 -23.4684 -104.5187 22.7572 145.3944 14.3817 141.6576 -95.7051 133.1904 -99.5337 23.1035 -71.0051 165.6487 50.0601 160.9969 37.6508 -77.9379 58.4907 -64.8554 179.556 -105.3399 21.4846 144.2171 14.3326 141.1571 -96.1105 133.9738 -99.2017 23.5308 104.3319 -22.8809 -145.5807 -14.3743 -141.5871 95.7131 -133.16 99.6273 -23.0725 71.7833 -49.283 -164.8507 -160.5088 78.4249 -37.1428 -57.9938 -179.0602 65.3722 24.2623 -103.3112 141.9159 143.4431 15.8695 -98.9034 -98.6506 133.7759 19.0029 -24.4865 103.6712 -142.251 -144.0566 -15.899 98.1789 97.2279 -134.6145 -20.5366 -70.6135 165.9445 50.4013 59.5325 -63.9095 -179.4527 160.4238 36.9817 -78.5614 -23.6484 104.1334 -141.5393 -143.6805 -15.8987 98.4286 97.6261 -134.5921 -20.2648 25.1382 -102.8197 142.66 143.8268 15.8689 -98.6515 -98.2237 133.8184 19.2981 -71.6848 164.8336 49.3306 160.0213 36.5397 -78.9633 59.123 -64.3586 -179.8615 56.1102 -124.1269 -54.6398 125.1231 -179.2399 0.523 -55.0011 124.7589 56.4763 -123.7637 -179.2331 0.5269 -63.8015 56.199 175.6793 59.493 179.4935 -61.0262 175.8217 -64.1778 55.3025 -56.3014 63.7173 -175.7847 64.0752 -175.9062 -55.4082 -179.6212 -59.6026 60.8954 -61.7051 57.6553 177.3664 61.6683 -178.9713 -59.2603 178.0824 -62.5572 57.1539 -61.549 57.8569 177.5533 61.8615 -178.7327 -59.0362 178.2432 -62.3509 57.3455</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</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= 18528 NPrTT= 94104 LenC2= 17105 LenP2D= 54860.</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= 288 RedAO= T EigKep= 5.95D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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 6 out of a maximum of 288</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="336">2.76394 2.76038 2.76389 2.76052 2.75501 2.65374 2.75646 2.65189 2.35189 2.35258 2.99526 2.99560 2.90140 2.99439 2.99563 2.90168 2.99029 2.99093 2.90012 2.99059 2.99106 2.90024 2.86581 2.08512 2.86492 2.08494 2.08439 2.08501 2.91584 2.09255 2.09193 2.91526 2.09177 2.09251 2.91555 2.09442 2.09194 2.91540 2.09455 2.09169 2.08993 2.08360 2.08691 2.08394 2.08988 2.08691 2.08952 2.08332 2.08714 2.08940 2.08358 2.08713 2.12926 2.12925 2.13833 2.13611 2.03209 2.03584 1.82172 1.54260 2.01654 2.01910 2.02827 2.03967 1.82309 1.54287 2.01508 2.01851 2.04269 2.03779 1.82773 1.50952 2.02440 2.02222 2.03272 2.04740 1.82792 1.50939 2.02175 2.02506 1.57262 2.13318 1.89040 2.13036 1.89291 1.82613 1.57209 2.13389 1.88709 2.13576 1.88590 1.82871 2.13035 2.12332 1.78818 1.60219 1.90529 1.90686 2.12747 2.13458 1.78616 1.60181 1.90410 1.90090 1.97729 1.89169 1.88287 1.91932 1.92217 1.86680 1.97884 1.88251 1.89025 1.92283 1.91848 1.86713 2.05089 2.08657 2.14573 2.05202 2.08326 2.14790 1.97763 1.89073 1.88481 1.91855 1.92323 1.86507 1.97902 1.89069 1.88384 1.91767 1.92356 1.86518 1.94822 1.93127 1.92711 1.88546 1.87925 1.89056 1.93233 1.94844 1.92690 1.88566 1.88888 1.87959 1.94617 1.93033 1.92881 1.88141 1.88384 1.89140 1.94646 1.93151 1.92860 1.88166 1.88403 1.88962 -0.89729 0.88935 3.14070 0.87787 -0.87423 -3.13642 0.91367 -0.87330 -3.12788 -0.89909 0.85257 3.12619 -0.99452 1.02044 -3.12988 3.12923 -0.01494 1.02535 -0.99733 -3.12774 3.12764 -0.01684 1.85017 -0.40038 -2.52161 -0.22926 -2.47981 1.68215 -2.28605 1.74658 -0.37465 -1.84690 0.41056 2.53288 0.22916 2.48662 -1.67425 2.28363 -1.74210 0.38021 -1.10814 3.03988 1.02435 2.92047 0.78530 -1.23023 1.15327 -0.98190 -2.99743 -1.85377 0.39897 2.52037 0.22925 2.48199 -1.67979 2.28521 -1.74524 0.37617 1.84354 -0.41246 -2.53511 -0.22923 -2.48524 1.67530 -2.28206 1.74512 -0.37753 1.11330 -1.02079 -3.03579 -2.92027 1.22882 -0.78618 -1.15393 2.99517 0.98017 0.44294 -1.82140 2.52250 2.50879 0.24445 -1.69484 -1.72974 2.28911 0.34982 -0.45107 1.82603 -2.52460 -2.52151 -0.24441 1.68815 1.71496 -2.29113 -0.35857 -1.09250 3.05696 1.04294 1.18716 -0.94657 -2.96059 2.91929 0.78556 -1.22846 -0.43932 1.83024 -2.51508 -2.51400 -0.24444 1.69343 1.72187 -2.29175 -0.35388 0.45527 -1.81657 2.53116 2.51623 0.24438 -1.69107 -1.72278 2.28857 0.35311 -1.10522 3.04448 1.03085 2.91354 0.78006 -1.23357 1.18147 -0.95201 -2.96564 0.99668 -2.14764 -0.98270 2.15617 -3.13532 0.00355 -0.98372 2.15482 1.00074 -2.14390 -3.13323 0.00532 -1.05980 1.04065 3.13359 1.05993 -3.12281 -1.02987 3.11295 -1.06979 1.02316 -1.05760 1.04396 3.13419 1.05392 -3.12770 -1.03747 3.10725 -1.07437 1.01585 -1.02386 1.06947 -3.11922 1.09431 -3.09555 -1.00106 -3.13780 -1.04447 1.05002 -1.01484 1.07979 -3.11050 1.10358 -3.08498 -0.99208 -3.12873 -1.03410 1.05880</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000138 0.000029 0.005829 0.000942</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.856263e-06</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="52">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 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 15 16 16 16 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">7 9 8 10 13 17 14 18 17 18 11 12 15 11 12 16 13 14 19 13 14 20 17 25 18 26 27 28 21 29 30 22 31 32 23 33 34 24 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4627 1.461 1.4627 1.4611 1.4578 1.4043 1.4587 1.4033 1.2446 1.245 1.585 1.5852 1.5353 1.5845 1.5852 1.5355 1.5824 1.5827 1.5346 1.5825 1.5828 1.5347 1.5165 1.1034 1.516 1.1033 1.103 1.1034 1.5431 1.1073 1.107 1.5428 1.1069 1.1073 1.5429 1.1083 1.107 1.5428 1.1084 1.1068 1.1059 1.1026 1.1044 1.1027 1.1059 1.1044 1.1057 1.1024 1.1045 1.1056 1.1026 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="106">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="106">7 8 13 14 1 1 1 11 11 12 2 2 2 11 11 12 1 1 1 13 13 14 2 2 2 13 13 14 7 7 7 8 8 17 7 7 7 8 8 18 3 3 3 9 9 10 4 4 4 9 9 10 7 7 7 21 21 29 8 8 8 22 22 31 3 3 5 4 4 6 9 9 9 23 23 33 10 10 10 24 24 35 15 15 15 37 37 38 16 16 16 40 40 41 19 19 19 43 43 44 20 20 20 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="106">1 2 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="106">9 10 17 18 11 12 15 12 15 15 11 12 16 12 16 16 13 14 19 14 19 19 13 14 20 14 20 20 8 17 25 17 25 25 8 18 26 18 26 26 9 10 27 10 27 27 9 10 28 10 28 28 21 29 30 29 30 30 22 31 32 31 32 32 5 11 11 6 12 12 23 33 34 33 34 34 24 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="106">121.9844 121.9845 122.5135 122.3719 116.4257 116.6502 104.379 88.3886 115.5363 115.6813 116.183 116.8855 104.4625 88.4054 115.4464 115.6545 117.0262 116.7618 104.7232 86.493 115.9923 115.8618 116.4504 117.317 104.7292 86.4843 115.8531 116.0192 90.1044 122.2373 108.3041 122.0388 108.4731 104.6282 90.0704 122.2655 108.1109 122.3976 108.0267 104.7823 122.059 121.6553 102.4566 91.799 109.1554 109.2666 121.9136 122.3224 102.3352 91.7759 109.0827 108.8865 113.2898 108.3755 107.8894 109.9649 110.1343 106.9637 113.3821 107.8746 108.29 110.1695 109.9097 106.9874 117.4993 119.5635 122.937 117.5699 119.3567 123.0734 113.3087 108.3172 108.0122 109.9157 110.1935 106.8639 113.3853 108.3202 107.9515 109.8698 110.2092 106.8713 111.6213 110.646 110.4123 108.0394 107.6745 108.3241 110.7108 111.636 110.3936 108.055 108.2208 107.6972 111.5057 110.5961 110.5033 107.8079 107.9373 108.3724 111.5248 110.6612 110.4958 107.8225 107.9469 108.2669</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="106">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="177">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="177">9 9 9 7 7 7 10 10 10 8 8 8 17 17 17 13 13 18 18 18 14 14 1 1 1 12 12 12 15 15 15 1 1 1 11 11 11 15 15 15 1 1 1 11 11 11 12 12 12 2 2 2 12 12 12 16 16 16 2 2 2 11 11 11 16 16 16 2 2 2 11 11 11 12 12 12 1 1 1 14 14 14 19 19 19 1 1 1 13 13 13 19 19 19 1 1 1 13 13 13 14 14 14 2 2 2 14 14 14 20 20 20 2 2 2 13 13 13 20 20 20 2 2 2 13 13 13 14 14 14 7 7 8 8 25 25 7 7 8 8 26 26 7 7 7 29 29 29 30 30 30 8 8 8 31 31 31 32 32 32 9 9 9 33 33 33 34 34 34 10 10 10 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="177">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="177">7 7 7 9 9 9 8 8 8 10 10 10 13 13 13 17 17 14 14 14 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="177">11 12 15 13 14 19 11 12 16 13 14 20 9 10 27 5 11 9 10 28 6 12 8 17 25 8 17 25 8 17 25 8 18 26 8 18 26 8 18 26 21 29 30 21 29 30 21 29 30 7 17 25 7 17 25 7 17 25 7 18 26 7 18 26 7 18 26 22 31 32 22 31 32 22 31 32 3 10 27 3 10 27 3 10 27 4 10 28 4 10 28 4 10 28 23 33 34 23 33 34 23 33 34 3 9 27 3 9 27 3 9 27 4 9 28 4 9 28 4 9 28 24 35 36 24 35 36 24 35 36 3 5 3 5 3 5 4 6 4 6 4 6 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="177">-51.4475 50.9253 179.9177 50.3408 -50.0486 -179.6642 52.423 -49.9647 -179.1672 -51.5824 48.7802 179.0431 -57.0261 58.4195 -179.3604 179.0341 -0.7753 58.7378 -57.1905 -179.2271 179.0378 -0.9131 106.0262 -22.9004 -144.4408 -13.1236 -142.0503 96.4094 -130.9655 100.1078 -21.4325 -105.8306 23.5458 145.1437 13.1174 142.4938 -95.9083 130.8273 -99.7963 21.8016 -63.4403 174.2363 58.7507 167.3878 45.0645 -70.4212 66.1341 -56.1893 -171.675 -106.2451 22.8355 144.381 13.1233 142.2039 -96.2506 130.9239 -99.9955 21.55 105.6154 -23.6589 -145.2793 -13.1215 -142.3959 95.9837 -130.7327 99.993 -21.6274 63.7537 -58.5318 -173.9935 -167.3906 70.3238 -45.1379 -66.1841 171.5304 56.0687 25.3576 -104.3759 144.5002 143.7279 13.9944 -97.1295 -99.1224 131.1442 20.0202 -25.8785 104.6259 -144.6783 -144.4959 -13.9915 96.7043 98.231 -131.2646 -20.5688 -62.5495 175.2192 59.8168 68.0535 -54.1778 -169.5802 167.3022 45.0709 -70.3315 -25.1476 104.8861 -144.0905 -144.0271 -13.9934 97.03 98.6755 -131.2908 -20.2674 26.1233 -104.0791 145.0472 144.1928 13.9904 -96.8833 -98.667 131.1307 20.257 -63.3033 174.471 59.0899 166.9671 44.7414 -70.6397 67.7189 -54.5067 -169.8878 57.0354 -122.7631 -56.3681 123.8333 -179.7115 0.4899 -56.4138 123.6382 57.3108 -122.6373 -179.562 0.49 -60.7233 59.629 179.5429 60.7116 -178.9361 -59.0222 178.3451 -61.3027 58.6112 -60.6108 59.8152 179.5747 60.3908 -179.1832 -59.4237 178.0411 -61.5329 58.2266 -58.6642 61.2848 -178.7141 62.6729 -177.3781 -57.3771 -179.8099 -59.8609 60.1402 -58.2105 61.8134 -178.2801 63.1497 -176.8264 -56.9199 -179.3423 -59.3184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="177">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.574056"
                                 y3="0.60813"
                                 z3="-0.559546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.399286"
                                 y3="-0.86963"
                                 z3="0.741826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.380964"
                                 y3="-1.402117"
                                 z3="1.660371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.852972"
                                 y3="-0.153648"
                                 z3="-2.140266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.529775"
                                 y3="-0.11129"
                                 z3="3.403684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.898641"
                                 y3="1.746542"
                                 z3="-2.309643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.696883"
                                 y3="1.413084"
                                 z3="0.212193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.145729"
                                 y3="0.499468"
                                 z3="1.014543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.322678"
                                 y3="-0.757646"
                                 z3="-0.854147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.546505"
                                 y3="-1.676608"
                                 z3="-0.056294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2672"
                                 y3="0.835047"
                                 z3="1.602801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.808871"
                                 y3="1.418178"
                                 z3="-0.201535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.972961"
                                 y3="-1.70386"
                                 z3="0.348666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.090059"
                                 y3="-1.111227"
                                 z3="-1.447911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.417011"
                                 y3="2.761382"
                                 z3="0.234767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.34579"
                                 y3="0.894268"
                                 z3="1.875254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.080588"
                                 y3="-0.206044"
                                 z3="2.287883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.228807"
                                 y3="1.055598"
                                 z3="-1.581554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.525026"
                                 y3="-1.147054"
                                 z3="-1.711251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.262705"
                                 y3="-3.0252"
                                 z3="-0.061616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.379246"
                                 y3="3.449502"
                                 z3="-1.124407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.630004"
                                 y3="0.97591"
                                 z3="1.058936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.809855"
                                 y3="-1.216319"
                                 z3="-0.894443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.532059"
                                 y3="-2.994924"
                                 z3="-0.904512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.173135"
                                 y3="1.674539"
                                 z3="2.342111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.235659"
                                 y3="2.442269"
                                 z3="-0.01522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.429967"
                                 y3="-2.71542"
                                 z3="0.235164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.037857"
                                 y3="-1.909607"
                                 z3="-2.226326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.979707"
                                 y3="3.417738"
                                 z3="1.01203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.474607"
                                 y3="2.590871"
                                 z3="0.538466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.463823"
                                 y3="0.137201"
                                 z3="2.683462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.151858"
                                 y3="1.856904"
                                 z3="2.387007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.337883"
                                 y3="-2.112323"
                                 z3="-2.219974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.63627"
                                 y3="-0.390595"
                                 z3="-2.520738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.580812"
                                 y3="-3.821223"
                                 z3="-0.417859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.517771"
                                 y3="-3.288855"
                                 z3="0.989995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.358783"
                                 y3="3.705672"
                                 z3="-1.434882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.803425"
                                 y3="2.80207"
                                 z3="-1.906002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-1.963006"
                                 y3="4.377488"
                                 z3="-1.115392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.828734"
                                 y3="0.026464"
                                 z3="0.540694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.589353"
                                 y3="1.760534"
                                 z3="0.29328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.494244"
                                 y3="1.186508"
                                 z3="1.699951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.759622"
                                 y3="-1.974444"
                                 z3="-0.103443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.012055"
                                 y3="-0.25455"
                                 z3="-0.400504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.67268"
                                 y3="-1.450832"
                                 z3="-1.527704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.326747"
                                 y3="-2.769055"
                                 z3="-1.958007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.224234"
                                 y3="-2.221066"
                                 z3="-0.542045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.059064"
                                 y3="-3.954831"
                                 z3="-0.865364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                        </bondArray>
                        <formula concise="C18H24O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O6/c1-5-15-9-11(19)21-13-17(7-3,23-15)14-18(13,8-4)24-16(9,6-2)10(15)12(20)22-14/h9-10,13-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,15,16,19,20,11,12,17,18,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;s7s8;s7s8;s3s9s10;s4s9s10;s7;s8;s3s5s11;s4s6s12;s9;s10;s15;s16;s19;s20;s11;s12;s13;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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">0.3015723 0.2733845 0.2505613</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">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="288">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="288">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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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                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0735 -0.6689 -0.5946</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.8980</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-146.2258 -131.5372 -165.3207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3788 18.9251 13.6535</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.4688 16.1574 -17.6262 -3.3788 18.9251 13.6535</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-1.8869 3.0058 -31.1875 -9.3959 -1.2100 0.4123 10.7004 -2.6327 4.2166 6.6716</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3081.2094 -2577.5450 -2260.0376 12.2186 31.3844 -23.9725 14.9267 137.1575 42.8225 -954.8060 -918.2876 -793.2087 41.7757 14.9432 -27.6058</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="-1.625487"
                                 y3="0.620584"
                                 z3="-0.57102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.462498"
                                 y3="-0.891302"
                                 z3="0.728467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.376981"
                                 y3="-1.428127"
                                 z3="1.704021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.862269"
                                 y3="-0.122968"
                                 z3="-2.200884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.486737"
                                 y3="-0.062434"
                                 z3="3.509054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.920449"
                                 y3="1.876344"
                                 z3="-2.340444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.708532"
                                 y3="1.43626"
                                 z3="0.224819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="1.178332"
                                 y3="0.514859"
                                 z3="1.013959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-1.348178"
                                 y3="-0.78096"
                                 z3="-0.876365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-1.712707"
                                 z3="-0.082565">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.252608"
                                 y3="0.830563"
                                 z3="1.616751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.812381"
                                 y3="1.437536"
                                 z3="-0.222038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.958839"
                                 y3="-1.717964"
                                 z3="0.337833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.083104"
                                 y3="-1.112408"
                                 z3="-1.464927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.383543"
                                 y3="2.813624"
                                 z3="0.291621">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="2.36951"
                                 y3="0.982158"
                                 z3="1.86272">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.067047"
                                 y3="-0.219175"
                                 z3="2.347876">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.24012"
                                 y3="1.105786"
                                 z3="-1.638088">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.542878"
                                 y3="-1.239348"
                                 z3="-1.723484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.248027"
                                 y3="-3.086417"
                                 z3="-0.14663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.526273"
                                 y3="3.490657"
                                 z3="-1.087661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.714533"
                                 y3="0.935385"
                                 z3="1.108463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.88733"
                                 y3="-1.172838"
                                 z3="-0.969374">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.616649"
                                 y3="-3.058638"
                                 z3="-0.858306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.152771"
                                 y3="1.658747"
                                 z3="2.339043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.22497"
                                 y3="2.442923"
                                 z3="-0.031574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.379572"
                                 y3="-2.723456"
                                 z3="0.168487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.00915"
                                 y3="-1.932243"
                                 z3="-2.197612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.793048"
                                 y3="3.459209"
                                 z3="0.970411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.379561"
                                 y3="2.681997"
                                 z3="0.75638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.415461"
                                 y3="0.342609"
                                 z3="2.764956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.166477"
                                 y3="2.01451"
                                 z3="2.207949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.35142"
                                 y3="-2.276854"
                                 z3="-2.063106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.581995"
                                 y3="-0.60648"
                                 z3="-2.63087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.566954"
                                 y3="-3.789137"
                                 z3="-0.667111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.363248"
                                 y3="-3.458709"
                                 z3="0.88933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.541798"
                                 y3="3.660951"
                                 z3="-1.561841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.128933"
                                 y3="2.8655"
                                 z3="-1.76709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.023468"
                                 y3="4.471471"
                                 z3="-0.985686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.946789"
                                 y3="-0.094134"
                                 z3="0.788782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.70019"
                                 y3="1.578579"
                                 z3="0.208975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.533606"
                                 y3="1.2877"
                                 z3="1.760073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.870965"
                                 y3="-1.795652"
                                 z3="-0.055926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.111514"
                                 y3="-0.136682"
                                 z3="-0.666981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.709768"
                                 y3="-1.53353"
                                 z3="-1.61231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.528323"
                                 y3="-2.678483"
                                 z3="-1.892753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.322794"
                                 y3="-2.406456"
                                 z3="-0.318246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.049136"
                                 y3="-4.073847"
                                 z3="-0.90458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C18H24O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O6/c1-5-15-9-11(19)21-13-17(7-3,23-15)14-18(13,8-4)24-16(9,6-2)10(15)12(20)22-14/h9-10,13-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,15,16,19,20,11,12,17,18,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;s7s8;s7s8;s3s9s10;s4s9s10;s7;s8;s3s5s11;s4s6s12;s9;s10;s15;s16;s19;s20;s11;s12;s13;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.675611 0.000000 3.071609 3.050004 0.000000 3.065658 3.087346 4.686786 0.000000 4.139175 4.137230 2.266123 6.174535 0.000000 4.157097 4.157860 6.176591 2.266378 7.041619 0.000000 1.462701 3.222511 3.292351 3.283694 3.692950 3.699432 0.000000 3.222537 1.462718 3.283444 3.292710 3.696127 3.695457 2.243208 0.000000 1.460980 3.238450 2.660460 2.659583 4.446052 4.459676 2.556916 3.411118 0.000000 3.238649 1.461095 2.655383 2.664932 4.454216 4.451038 3.411288 2.557034 2.272732 0.000000 2.591376 2.587558 2.524581 4.089806 2.429264 4.634138 1.584995 1.584493 3.164318 3.166589 0.000000 2.594687 2.597998 4.088402 2.520614 4.632159 2.430640 1.585201 1.585226 3.165104 3.162879 2.209924 0.000000 2.596004 2.588211 1.457847 3.507924 3.616089 5.327524 3.166158 3.163881 1.582352 1.582484 2.937581 3.661674 0.000000 2.592608 2.600498 3.503392 1.458671 5.320464 3.615938 3.158741 3.161076 1.582666 1.582789 3.658494 2.928964 2.168476 0.000000 2.368990 4.692255 4.470724 4.458680 4.316738 4.326965 1.535328 3.517001 3.779746 4.942816 2.639605 2.641883 4.551681 4.544254 0.000000 4.691890 2.370454 4.457673 4.472801 4.321137 4.320627 3.516145 1.535470 4.942911 3.781043 2.637989 2.641635 4.549048 4.548416 4.461841 0.000000 3.088204 3.077797 1.404342 4.941936 1.244605 5.941101 2.715947 2.712907 3.284870 3.287408 1.516510 3.589067 2.509652 4.081444 3.677802 3.672669 0.000000 3.096088 3.104576 4.943645 1.403334 5.940838 1.244955 2.716042 2.717787 3.292312 3.288913 3.591373 1.515987 4.088184 2.507799 3.677512 3.680552 4.792332 0.000000 2.372578 4.709165 3.625292 3.615141 5.466261 5.478090 3.784123 4.941482 1.534614 3.547763 4.548300 4.547287 2.643346 2.641732 4.672397 6.475145 4.449135 4.451744 0.000000 4.709464 2.372830 3.614623 3.626403 5.476078 5.467538 4.941731 3.784311 3.547946 1.534695 4.550181 4.545506 2.641520 2.644176 6.475161 4.674239 4.450079 4.449615 4.502121 0.000000 2.917890 5.606482 5.657757 4.472437 5.809975 4.006915 2.571352 4.537298 4.280547 5.697900 4.001521 3.230157 5.429894 4.890873 1.543103 5.493127 5.077072 3.693713 4.879622 7.200013 0.000000 5.606744 2.924525 5.644855 4.495253 5.814782 3.999888 4.538195 2.572565 5.702317 4.282444 4.000945 3.231853 5.429046 4.899293 5.494123 1.542783 5.072737 3.700716 7.204484 4.881987 6.230444 0.000000 2.913928 5.619838 3.676148 5.017722 5.201169 6.701316 4.282317 5.695863 2.570897 4.573503 4.890077 5.427692 3.253000 4.001696 4.873493 7.198111 4.457310 5.650668 1.542937 5.541713 5.228457 8.157838 0.000000 5.622716 2.923570 5.017287 3.674033 6.699914 5.199565 5.695095 4.282991 4.572526 2.572021 5.429957 4.886287 4.001534 3.251869 7.197731 4.877816 5.649051 4.454808 5.538869 1.542849 7.753043 4.585384 6.772763 0.000000 3.422739 3.421373 3.380937 4.981541 2.472014 5.122810 2.197342 2.199127 4.209515 4.212913 1.103432 2.745831 4.007089 4.712231 2.653389 2.654535 2.088676 4.250115 5.533145 5.536911 4.121250 4.122332 5.736761 6.336122 0.000000 3.425935 3.427993 4.976693 3.379535 5.115292 2.477011 2.194890 2.193797 4.210485 4.207741 2.738598 1.103318 4.713646 3.999843 2.654470 2.651821 4.242863 2.090228 5.533386 5.530585 3.127684 3.125745 6.331572 5.734757 2.851828 0.000000 3.433649 3.427495 2.008916 4.171608 4.272225 6.192176 4.213871 4.212408 2.205899 2.207465 3.999820 4.719218 1.103045 2.720834 5.538451 5.536932 3.334491 4.978915 2.671219 2.671202 6.341501 6.341970 3.160379 4.139618 5.041830 5.789226 0.000000 3.431512 3.436748 4.165073 2.008198 6.184293 4.271895 4.207627 4.208635 2.205480 2.203022 4.716114 3.991643 2.715935 1.103389 5.532495 5.535164 4.971439 3.332171 2.669210 2.668171 5.739469 5.746236 4.138302 3.155523 5.787665 5.035559 2.846489 0.000000 3.335680 4.906421 4.976466 5.062527 4.396348 4.564022 2.157631 3.543647 4.658088 5.450375 2.760364 2.843677 5.218310 5.253399 1.107348 4.115066 3.937384 4.059143 5.691697 6.946869 2.185010 5.167885 5.898576 7.579747 2.350483 2.471681 6.261983 6.302271 0.000000 2.565159 5.246966 4.335472 5.207946 3.988264 5.359989 2.150989 4.173899 3.965057 5.357065 2.948215 3.562931 4.642552 5.039488 1.106968 5.164021 3.559825 4.617359 4.642558 6.873821 2.186897 6.349220 4.484567 7.779731 2.917268 3.697387 5.528519 5.969600 1.779575 0.000000 5.247406 2.564754 4.317835 5.223862 3.993105 5.353736 4.172254 2.150848 5.355987 3.968670 2.945346 3.562423 4.639265 5.044687 5.162918 1.106871 3.552100 4.620677 6.872685 4.647413 6.347451 2.186994 7.481107 4.973629 2.917094 3.694478 5.526724 5.973338 4.819555 5.700820 0.000000 4.903539 3.335895 4.966063 5.070264 4.399152 4.557137 3.540177 2.156616 5.447976 4.658073 2.757393 2.841005 5.215006 5.254338 4.112607 1.107319 3.932506 4.059053 6.944190 5.692718 5.164926 2.184000 7.543417 5.944863 2.350035 2.466867 6.259567 6.302315 3.518159 4.818615 1.779748 0.000000 3.338928 4.925302 3.982601 3.871176 6.058077 5.964464 4.660568 5.451710 2.156976 3.571647 5.253798 5.214965 2.831280 2.764175 5.691616 6.951291 5.033927 4.951975 1.108340 4.157439 5.907330 7.561291 2.184976 5.171503 6.300946 6.260510 2.474662 2.371304 6.673317 5.704428 7.272889 7.554409 0.000000 2.581390 5.265376 4.573668 3.504515 6.260531 5.149831 3.979650 5.355580 2.151984 4.199088 5.053060 4.637053 3.561352 2.952649 4.655573 6.872664 5.218523 4.304188 1.106979 5.195248 4.503618 7.483730 2.187517 6.015061 5.977660 5.527041 3.709961 2.926584 5.718338 4.725307 7.415542 7.268544 1.779232 0.000000 4.925613 3.338724 3.869821 3.985029 5.962073 6.060500 5.452263 4.660918 3.572204 2.157140 5.218173 5.251326 2.761831 2.834695 6.951263 5.693373 4.950226 5.035495 4.157932 1.108412 7.586426 5.948195 5.174652 2.184361 6.263737 6.298846 2.371258 2.474344 7.554442 7.251472 5.680438 6.671338 3.571094 4.888919 0.000000 5.263628 2.574355 3.506541 4.574665 5.149762 6.261366 5.356731 3.979820 4.199981 2.151156 4.640903 5.050921 2.954052 3.561800 6.873447 4.656323 4.304447 5.218966 5.197131 1.106837 7.781485 4.988449 6.020677 2.187534 5.530672 5.974650 2.929722 3.707125 7.246638 7.192674 4.367509 5.686831 4.890032 6.007657 1.779262 0.000000 3.376380 5.475921 6.104269 4.086297 6.361641 3.139061 2.858182 4.414917 4.566257 5.682727 4.265932 2.927874 5.719738 4.815065 2.204953 5.232520 5.533276 3.116074 5.295600 7.122729 1.105910 5.716257 5.908393 7.458125 4.401937 2.635674 6.667574 5.654356 2.552671 3.116066 6.203059 4.925123 6.227642 4.849350 7.585095 7.767045 0.000000 2.593008 5.765391 5.572188 4.250460 6.068188 4.207690 2.833366 4.919121 3.834011 5.573548 4.371721 3.616296 5.177640 4.561596 2.190112 6.079349 5.251263 3.803124 4.125898 7.032430 1.102562 6.792661 4.476213 7.644727 4.714000 3.799901 5.961915 5.262810 3.103384 2.542516 6.896081 5.914022 5.155670 3.606387 7.263742 7.697240 1.787139 0.000000 3.893542 6.621904 6.515960 5.559951 6.406798 4.911673 3.522340 5.468536 5.296792 6.765282 4.812986 4.222554 6.418274 5.987238 2.188487 6.291818 5.833484 4.733336 5.781660 8.278186 1.104353 7.057905 5.944112 8.845872 4.739699 3.946858 7.315305 6.821568 2.522880 2.522660 7.128738 5.813054 6.841657 5.366952 8.663106 8.824583 1.784444 1.789094 0.000000 5.780151 2.609755 5.564146 4.295719 6.076519 4.216740 4.932766 2.843577 5.592953 3.847535 4.378988 3.632118 5.187038 4.587390 6.092181 2.190789 5.252139 3.828258 7.052572 4.136673 6.806334 1.102746 8.101119 3.642863 4.720412 3.810242 5.972288 5.286459 5.926660 6.908738 2.537907 3.103212 7.250171 7.387932 5.214974 4.243249 6.306624 7.225393 7.722529 0.000000 5.467082 3.373047 6.087126 4.093468 6.362991 3.123409 4.411048 2.852940 5.677271 4.553664 4.262156 2.923201 5.708796 4.809020 5.232257 2.204835 5.525700 3.112414 7.116953 5.282210 5.714301 1.105885 8.156547 4.880259 4.403285 2.632807 6.656810 5.645948 4.930086 6.203270 3.116278 2.556992 7.526533 7.232223 6.276708 5.594501 5.046437 6.288058 6.523519 1.787444 0.000000 6.619175 3.904353 6.504914 5.581925 6.412981 4.897891 5.464348 3.523043 6.769457 5.304104 4.810132 4.218854 6.420572 5.997343 6.284699 2.187968 5.829537 4.735783 8.282378 5.793397 7.048741 1.104357 9.187834 5.424140 4.736561 3.935939 7.320396 6.831394 5.806226 7.123436 2.527752 2.516376 8.644440 8.573219 6.884753 5.773887 6.513614 7.701932 7.789147 1.788079 1.784684 0.000000 3.338516 5.466164 3.074483 5.459141 4.625762 7.227936 4.530459 5.654955 2.840277 4.438594 4.773611 5.693402 2.939653 4.252854 5.249142 7.095136 4.015657 6.086441 2.203188 5.279998 5.874276 8.145806 1.105691 6.657934 5.611926 6.628323 2.667999 4.418042 6.175800 4.788890 7.214477 7.489537 2.563073 3.115431 4.903331 5.572813 6.567012 5.262043 6.599586 8.045246 8.293250 9.134645 0.000000 2.600575 5.795372 3.842805 5.204956 4.932974 6.575510 3.853536 5.588608 2.845165 4.971094 4.587172 5.188534 3.667351 4.379907 4.130987 7.046620 4.285434 5.579137 2.189221 6.139738 4.474151 8.096205 1.102415 7.337753 5.285015 5.961222 3.853948 4.732469 5.159816 3.601468 7.389811 7.232290 3.102810 2.533180 5.935359 6.590218 5.288257 3.762176 5.069180 8.188853 8.045629 9.091620 1.784218 0.000000 3.903495 6.632387 4.702832 5.777863 6.227393 7.491141 5.310799 6.764829 3.522537 5.496737 5.990162 6.422945 4.231612 4.813594 5.795385 8.277723 5.538955 6.509057 2.189592 6.328902 5.970959 9.190593 1.104477 7.521361 6.824225 7.316558 3.959465 4.753668 6.851174 5.367609 8.570253 8.629351 2.513474 2.534621 5.815923 6.844416 6.660116 5.102562 6.608245 9.097971 9.150393 10.235833 1.787353 1.789620 0.000000 5.466714 3.346759 5.454500 3.066160 7.221076 4.616967 5.647341 4.524256 4.434061 2.838517 5.688902 4.762075 4.249519 2.935085 7.087837 5.246817 6.079294 4.005622 5.274168 2.203297 7.426050 4.845042 6.654337 1.105622 6.626306 5.602813 4.418414 2.662439 7.543241 7.735630 5.552836 6.242665 4.899207 5.563575 2.565681 3.115468 7.051494 7.241655 8.524283 3.985164 4.890103 5.752818 6.715967 7.214618 7.333453 0.000000 5.806234 2.617633 5.209085 3.848743 6.578317 4.939457 5.595800 3.861032 4.977119 2.851750 5.196730 4.592135 4.385982 3.672197 7.054841 4.141022 5.582393 4.291312 6.143529 2.190081 7.673422 3.654703 7.343818 1.102564 5.972153 5.291458 4.738106 3.854704 7.280578 7.717773 4.229272 5.221462 5.937848 6.592016 3.102929 2.530869 7.300344 7.721010 8.736926 2.638506 4.037436 4.408204 7.224407 7.780902 8.182827 1.784449 0.000000 6.633328 3.913164 5.778853 4.698110 7.493046 6.224180 6.764384 5.313843 5.493657 3.523182 6.427430 5.987009 4.812238 4.228647 8.277488 5.803708 6.509987 5.535266 6.322627 2.189406 8.842489 5.439439 7.518950 1.104462 7.323655 6.823343 4.752734 3.951140 8.661692 8.824453 5.776861 6.894564 5.808388 6.834643 2.509717 2.537465 8.553005 8.701198 9.937824 4.417168 5.797740 6.168486 7.334724 8.175123 8.194796 1.787393 1.788538 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2899635 0.2636330 0.2415797</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= 279 279 279 281 281 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="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= 18528 NPrTT= 94104 LenC2= 17040 LenP2D= 54413.</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= 288 RedAO= T EigKep= 6.02D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 279 279 279 279 279 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">-1149.56421601645</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.45172962130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.112486395150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.90904743739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.457317816094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.79550162542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.113545811973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.06925565577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.273754030356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13040658640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061150930626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13129896816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000892381765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13148515398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000186185819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13149900260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013848615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13187742525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378422650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13187727277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000152476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13187750024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13188216904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004668798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13188226492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000095882</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13188226843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13188226855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000121</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13188226863</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.13188226861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</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">-1150.13188227</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.146246032353e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.648004744839e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.870555619363e+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">IVT=      270934 IEndB=      270934 NGot=   402653184 MDV=   402482123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482123 LenY=   402398738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.89009700e-02 -2.63165637e-01 -2.33932560e-01</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 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013778295 0.005930018 -0.006749578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014285450 -0.007452368 0.004244060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005819014 -0.003807330 0.009854048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006064834 0.004146059 -0.009992028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019038425 0.017454057 0.062027524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036855912 0.046838660 -0.029769505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002072503 0.017547441 0.013266703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004925931 0.014083896 0.015912283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006878189 -0.021697397 -0.017977250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007051868 -0.027579960 -0.006212030</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002665449 0.013457906 0.010205017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007066844 0.019322269 0.004989700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000402798 -0.014043753 -0.017191249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009195188 -0.020084950 0.000370435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003057280 0.005440047 0.009009220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000477145 0.004084228 0.010357078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007983485 -0.009164644 -0.027575334</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016017563 -0.022223054 0.010414021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013994 -0.002689639 -0.010063408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002996936 -0.009165158 0.004512344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002602581 0.002053035 -0.007907394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007150020 -0.002407108 -0.003505951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006673445 0.003292488 0.003848796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007710324 0.001397182 -0.001500562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000942403 -0.008871557 -0.008391064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005132661 -0.012020261 -0.001810409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007865412 0.005950847 -0.010016302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006446950 -0.000982976 0.012567117</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002125424 -0.000637817 -0.000656609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004489356 -0.001735334 -0.000637410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002681624 0.001893408 -0.003918874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000790935 0.000864298 -0.002011195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941242 -0.001111707 0.001811079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001991469 -0.002070631 0.003156048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000955867 0.001147369 -0.001849106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002105375 0.002300638 -0.003353353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005614260 0.001541456 -0.000665683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001658163 -0.001884697 -0.001205879</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002428328 0.004686152 0.000665078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000254420 -0.002890920 -0.000564921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000694852 0.004602558 -0.003355933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003745612 0.001490687 0.003317415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000743629 -0.004761099 0.003350430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000311733 0.002701990 0.000299336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004256852 -0.001808712 -0.003583691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001927732 0.000473361 -0.005536079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001656530 0.001652010 0.001796958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002273093 -0.005260986 0.000026107</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.062027524</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011121328</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">-1150.15679830190</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15683456402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036262112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15683381560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000748411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15683491684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001101231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15683498199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000065156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15683502165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15683502314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15683502316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15683502318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1150.15683502</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">1.144836155788e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.562195949752e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.828629624917e+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">IVT=      270934 IEndB=      270934 NGot=   402653184 MDV=   402482123</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402482123 LenY=   402398738</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="288">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-18.822727 -18.821742 -18.800271 -18.800105 -18.773139 -18.772511 -10.047494 -10.046848 -10.000855 -10.000781 -9.992011 -9.991999 -9.985606 -9.984801 -9.943276 -9.942413 -9.916470 -9.916414 -9.915739 -9.915724 -9.892866 -9.892101 -9.891871 -9.891327 -1.025626 -1.020914 -0.981501 -0.969471 -0.951371 -0.949951 -0.828194 -0.786694 -0.744624 -0.710702 -0.701137 -0.698748 -0.690398 -0.656902 -0.637104 -0.622388 -0.600231 -0.583503 -0.581490 -0.557827 -0.554756 -0.546834 -0.510899 -0.496346 -0.480471 -0.467392 -0.452430 -0.448563 -0.441677 -0.429987 -0.423737 -0.421176 -0.418798 -0.401632 -0.395198 -0.393049 -0.387352 -0.385060 -0.381524 -0.379409 -0.375923 -0.371797 -0.365565 -0.363487 -0.344895 -0.343059 -0.335225 -0.331162 -0.330350 -0.329884 -0.324548 -0.318453 -0.316254 -0.313979 -0.310921 -0.309154 -0.306636 -0.303394 -0.294445 -0.276607 -0.267711 -0.249004 -0.246409 -0.245219 -0.231326 -0.226097 -0.082972 -0.061622 -0.041977 0.020323 0.048785 0.054010 0.057021 0.064222 0.068762 0.073437 0.081265 0.082644 0.086159 0.091568 0.098090 0.101575 0.107093 0.109090 0.126223 0.130051 0.133064 0.135483 0.137950 0.138996 0.144651 0.147851 0.151368 0.152065 0.154028 0.156204 0.161891 0.164380 0.167837 0.174170 0.175069 0.179253 0.183009 0.185349 0.187151 0.190910 0.192813 0.195315 0.202510 0.205813 0.208567 0.210087 0.218622 0.221151 0.225405 0.231496 0.239907 0.245049 0.253792 0.257019 0.263785 0.268992 0.272378 0.276549 0.278568 0.296044 0.303576 0.311476 0.316924 0.322455 0.328286 0.336572 0.344631 0.350425 0.354447 0.361133 0.363727 0.371207 0.372315 0.376965 0.382131 0.387630 0.391056 0.394518 0.400820 0.411256 0.420878 0.436260 0.439071 0.442200 0.443267 0.448033 0.454112 0.473873 0.476873 0.486858 0.494228 0.496214 0.512137 0.512363 0.517665 0.546096 0.550733 0.570407 0.583211 0.590965 0.594953 0.599607 0.633970 0.646684 0.662194 0.665339 0.703490 0.718439 0.727890 0.757381 0.777971 0.789895 0.806485 0.816037 0.829892 0.838204 0.849946 0.863268 0.889648 0.892638 0.909900 0.911797 0.921042 0.934420 0.947069 0.958899 0.981538 0.988794 0.994771 1.000982 1.006184 1.021127 1.030839 1.052292 1.056640 1.071486 1.079116 1.084398 1.088407 1.092822 1.094793 1.110078 1.114720 1.120172 1.125856 1.136772 1.152277 1.159164 1.173049 1.178807 1.189986 1.200045 1.206760 1.208510 1.217372 1.220077 1.243748 1.269651 1.277659 1.328017 1.339050 1.361549 1.394516 1.428941 1.438502 1.481111 1.492332 1.619092 1.700090 1.717313 1.814148 1.820132 1.835620 1.901981 22.347266 22.443832 22.473231 22.489853 22.520040 22.552479 22.571639 22.589276 22.592689 22.605193 22.620995 22.640734 22.651245 22.665749 22.670004 22.678663 22.692960 22.738991 41.503749 41.512989 41.566994 41.574206 41.580618 41.613096</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">29.114365 29.114404 29.115369 29.115392 29.116447 29.116568 15.956489 15.956467 15.959517 15.959642 15.958016 15.958691 15.956231 15.956206 15.953246 15.952975 15.956518 15.956550 15.956405 15.956547 15.956960 15.956965 15.957034 15.957043 2.424395 2.526243 2.423370 2.530958 2.770763 2.761658 1.484672 1.709851 1.456067 1.455570 1.393096 1.415733 1.671222 1.727665 1.575719 1.887542 1.490123 1.390661 1.645356 1.441346 1.495094 1.491156 1.589915 1.910799 1.280043 1.249055 1.393973 1.361482 1.327641 1.744105 1.249300 1.184345 1.097614 1.407918 1.204282 1.643011 2.025874 1.401637 1.286030 1.510535 1.756148 1.513351 1.434779 1.574210 1.885687 1.495871 1.417935 1.478276 1.251708 1.363034 1.295533 1.394215 1.247520 1.473998 1.324769 1.157406 1.314832 2.112114 2.053564 2.081501 2.314876 2.146528 2.412179 2.307160 2.230973 2.430042 2.262101 2.338762 2.170138 2.137578 2.023532 1.303248 1.603014 1.778316 1.602487 1.867210 1.652885 1.467910 1.481251 1.311525 1.350482 1.248143 1.231839 1.306132 1.580483 1.494236 1.627464 1.425235 1.482693 1.517751 1.512715 1.430742 1.303048 1.453026 1.589670 1.361853 1.266201 1.211291 1.421939 1.377347 1.706165 1.396301 1.528934 1.499239 1.521218 1.477945 1.957851 1.589938 1.626416 1.642551 1.849274 1.920218 1.464155 1.481324 1.752516 1.610788 1.429783 1.446874 1.801453 1.489300 2.483214 1.700550 1.636121 1.529064 1.388505 1.686377 1.745950 1.601450 1.653218 1.902139 2.012895 2.330528 1.757703 1.708183 2.013476 1.599497 1.636026 1.918197 1.776476 2.052236 1.742911 2.395887 2.797396 2.188220 1.962979 1.932528 2.532188 2.463293 2.512148 2.469377 2.385893 2.329291 1.967202 2.774025 2.582612 2.494862 2.033919 2.190951 2.154143 1.949262 1.852514 2.030319 1.893831 1.937676 2.252092 2.036778 1.996350 1.941502 2.570601 2.146344 2.027286 2.143757 2.173020 2.522335 2.258292 2.264375 2.333135 2.388030 2.634441 2.615860 2.704470 2.825865 2.761430 2.955876 2.871095 2.994175 2.887586 2.803863 2.883539 2.886136 2.935423 2.937471 2.900425 2.931664 2.965977 2.982049 2.943389 2.881106 2.970003 2.759071 2.789409 2.729546 2.645129 2.701007 2.685023 2.752431 2.675632 2.821645 2.790483 2.806823 2.880952 2.934133 2.791169 2.869245 2.791926 2.726574 2.833214 2.898538 2.988038 2.934775 2.948179 2.971903 2.942109 2.743969 3.405588 2.972211 3.113665 3.173969 3.108642 3.474413 3.385665 3.488429 3.471574 3.703038 4.923323 5.038832 5.540993 5.434250 5.573749 5.266376 57.417558 57.413476 57.401038 57.411704 57.414557 57.405579 57.420130 57.404572 57.405583 57.401101 57.400939 57.404763 57.377130 57.382283 57.380874 57.380395 57.379105 57.387389 105.848290 105.846466 105.837838 105.836581 105.839629 105.841229</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.144836155788D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6013.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T18:29:21.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.252592 -0.250754 -0.176994 -0.177299 -0.173769 -0.177407 0.385073 0.385981 0.354589 0.353921 -0.476783 -0.485836 -0.266615 -0.263339 -0.481813 -0.483718 0.188434 0.204838 -0.490249 -0.492273 -0.716263 -0.716779 -0.709617 -0.710186 0.274870 0.288210 0.261699 0.259893 0.207581 0.233297 0.236067 0.207029 0.200973 0.228509 0.200820 0.231887 0.232790 0.243345 0.228332 0.240430 0.233913 0.229393 0.231773 0.241315 0.222560 0.232533 0.238181 0.224047</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="85">-18.77251 -10.04749 -10.04685 -10.00086 -10.00078 -9.99201 -9.99200 -9.98561 -9.98480 -9.94328 -9.94241 -9.91647 -9.91641 -9.91574 -9.91572 -9.89287 -9.89210 -9.89187 -9.89133 -1.02563 -1.02091 -0.98150 -0.96947 -0.95137 -0.94995 -0.82819 -0.78669 -0.74462 -0.71070 -0.70114 -0.69875 -0.69040 -0.65690 -0.63710 -0.62239 -0.60023 -0.58350 -0.58149 -0.55783 -0.55476 -0.54683 -0.51090 -0.49635 -0.48047 -0.46739 -0.45243 -0.44856 -0.44168 -0.42999 -0.42374 -0.42118 -0.41880 -0.40163 -0.39520 -0.39305 -0.38735 -0.38506 -0.38152 -0.37941 -0.37592 -0.37180 -0.36556 -0.36349 -0.34489 -0.34306 -0.33523 -0.33116 -0.33035 -0.32988 -0.32455 -0.31845 -0.31625 -0.31398 -0.31092 -0.30915 -0.30664 -0.30339 -0.29444 -0.27661 -0.26771 -0.24900 -0.24641 -0.24522 -0.23133 -0.22610</array>
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                        id="a45"
                        x3="-4.70976773"
                        y3="-1.5335304"
                        z3="-1.61231017"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.52832343"
                        y3="-2.67848284"
                        z3="-1.8927533"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.32279411"
                        y3="-2.40645596"
                        z3="-0.31824551"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.04913597"
                        y3="-4.07384707"
                        z3="-0.90457985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1889999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H24O6/c1-5-15-9-11(19)21-13-17(7-3,23-15)14-18(13,8-4)24-16(9,6-2)10(15)12(20)22-14/h9-10,13-14H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,15,16,19,20,11,12,17,18,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;s7s8;s7s8;s3s9s10;s4s9s10;s7;s8;s3s5s11;s4s6s12;s9;s10;s15;s16;s19;s20;s11;s12;s13;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000284526</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H24O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.62549"
                        y3="0.62058"
                        z3="-0.57102"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4625"
                        y3="-0.8913"
                        z3="0.72847"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.37698"
                        y3="-1.42813"
                        z3="1.70402"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.86227"
                        y3="-0.12297"
                        z3="-2.20088"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-1.48674"
                        y3="-0.06243"
                        z3="3.50905"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.92045"
                        y3="1.87634"
                        z3="-2.34044"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.70853"
                        y3="1.43626"
                        z3="0.22482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.17833"
                        y3="0.51486"
                        z3="1.01396"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.34818"
                        y3="-0.78096"
                        z3="-0.87637"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.56677"
                        y3="-1.71271"
                        z3="-0.08257"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.25261"
                        y3="0.83056"
                        z3="1.61675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.81238"
                        y3="1.43754"
                        z3="-0.22204"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.95884"
                        y3="-1.71796"
                        z3="0.33783"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.0831"
                        y3="-1.11241"
                        z3="-1.46493"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.38354"
                        y3="2.81362"
                        z3="0.29162"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.36951"
                        y3="0.98216"
                        z3="1.86272"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.06705"
                        y3="-0.21918"
                        z3="2.34788"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.24012"
                        y3="1.10579"
                        z3="-1.63809"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.54288"
                        y3="-1.23935"
                        z3="-1.72348"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.24803"
                        y3="-3.08642"
                        z3="-0.14663"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.52627"
                        y3="3.49066"
                        z3="-1.08766"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.71453"
                        y3="0.93539"
                        z3="1.10846"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.88733"
                        y3="-1.17284"
                        z3="-0.96937"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.61665"
                        y3="-3.05864"
                        z3="-0.85831"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.15277"
                        y3="1.65875"
                        z3="2.33904"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.22497"
                        y3="2.44292"
                        z3="-0.03157"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.37957"
                        y3="-2.72346"
                        z3="0.16849"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.00915"
                        y3="-1.93224"
                        z3="-2.19761"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.79305"
                        y3="3.45921"
                        z3="0.97041"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.37956"
                        y3="2.6820"
                        z3="0.75638"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.41546"
                        y3="0.34261"
                        z3="2.76496"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.16648"
                        y3="2.01451"
                        z3="2.20795"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.35142"
                        y3="-2.27685"
                        z3="-2.06311"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.5820"
                        y3="-0.60648"
                        z3="-2.63087"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.56695"
                        y3="-3.78914"
                        z3="-0.66711"/>
                  <atom elementType="H"
                        id="a36"
                        x3="1.36325"
                        y3="-3.45871"
                        z3="0.88933"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.5418"
                        y3="3.66095"
                        z3="-1.56184"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.12893"
                        y3="2.8655"
                        z3="-1.76709"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.02347"
                        y3="4.47147"
                        z3="-0.98569"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.94679"
                        y3="-0.09413"
                        z3="0.78878"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.70019"
                        y3="1.57858"
                        z3="0.20898"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.53361"
                        y3="1.2877"
                        z3="1.76007"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.87097"
                        y3="-1.79565"
                        z3="-0.05593"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.11151"
                        y3="-0.13668"
                        z3="-0.66698"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.70977"
                        y3="-1.53353"
                        z3="-1.61231"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.52832"
                        y3="-2.67848"
                        z3="-1.89275"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.32279"
                        y3="-2.40646"
                        z3="-0.31825"/>
                  <atom elementType="H"
                        id="a48"
                        x3="3.04914"
                        y3="-4.07385"
                        z3="-0.90458"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a22 a41" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a22 a40" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a23 a45" order="S"/>
                  <bond atomRefs2="a23 a44" order="S"/>
                  <bond atomRefs2="a24 a46" order="S"/>
                  <bond atomRefs2="a24 a48" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C18H24O6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">312.1889999999998</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/C18H24O6/c1-5-15-9-11(19)21-13-17(7-3,23-15)14-18(13,8-4)24-16(9,6-2)10(15)12(20)22-14/h9-10,13-14H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,15,16,19,20,11,12,17,18,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;s7s8;s7s8;s3s9s10;s4s9s10;s7;s8;s3s5s11;s4s6s12;s9;s10;s15;s16;s19;s20;s11;s12;s13;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/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-30751.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=000284526-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000284526</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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</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 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="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">0.000539 0.000130 0.077580 0.013644</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.526907e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2438.5733475481</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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="-1.625487"
                                 y3="0.620584"
                                 z3="-0.57102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.462498"
                                 y3="-0.891302"
                                 z3="0.728467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.376981"
                                 y3="-1.428127"
                                 z3="1.704021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.862269"
                                 y3="-0.122968"
                                 z3="-2.200884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.486737"
                                 y3="-0.062434"
                                 z3="3.509054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.920449"
                                 y3="1.876344"
                                 z3="-2.340444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.708532"
                                 y3="1.43626"
                                 z3="0.224819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.178332"
                                 y3="0.514859"
                                 z3="1.013959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.348178"
                                 y3="-0.78096"
                                 z3="-0.876365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.566774"
                                 y3="-1.712707"
                                 z3="-0.082565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.252608"
                                 y3="0.830563"
                                 z3="1.616751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.812381"
                                 y3="1.437536"
                                 z3="-0.222038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.958839"
                                 y3="-1.717964"
                                 z3="0.337833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.083104"
                                 y3="-1.112408"
                                 z3="-1.464927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.383543"
                                 y3="2.813624"
                                 z3="0.291621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.36951"
                                 y3="0.982158"
                                 z3="1.86272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.067047"
                                 y3="-0.219175"
                                 z3="2.347876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.24012"
                                 y3="1.105786"
                                 z3="-1.638088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.542878"
                                 y3="-1.239348"
                                 z3="-1.723484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.248027"
                                 y3="-3.086417"
                                 z3="-0.14663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.526273"
                                 y3="3.490657"
                                 z3="-1.087661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.714533"
                                 y3="0.935385"
                                 z3="1.108463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.88733"
                                 y3="-1.172838"
                                 z3="-0.969374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.616649"
                                 y3="-3.058638"
                                 z3="-0.858306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.152771"
                                 y3="1.658747"
                                 z3="2.339043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.22497"
                                 y3="2.442923"
                                 z3="-0.031574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.379572"
                                 y3="-2.723456"
                                 z3="0.168487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.00915"
                                 y3="-1.932243"
                                 z3="-2.197612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.793048"
                                 y3="3.459209"
                                 z3="0.970411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.379561"
                                 y3="2.681997"
                                 z3="0.75638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.415461"
                                 y3="0.342609"
                                 z3="2.764956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.166477"
                                 y3="2.01451"
                                 z3="2.207949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.35142"
                                 y3="-2.276854"
                                 z3="-2.063106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.581995"
                                 y3="-0.60648"
                                 z3="-2.63087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.566954"
                                 y3="-3.789137"
                                 z3="-0.667111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.363248"
                                 y3="-3.458709"
                                 z3="0.88933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.541798"
                                 y3="3.660951"
                                 z3="-1.561841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.128933"
                                 y3="2.8655"
                                 z3="-1.76709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.023468"
                                 y3="4.471471"
                                 z3="-0.985686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.946789"
                                 y3="-0.094134"
                                 z3="0.788782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.70019"
                                 y3="1.578579"
                                 z3="0.208975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.533606"
                                 y3="1.2877"
                                 z3="1.760073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.870965"
                                 y3="-1.795652"
                                 z3="-0.055926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.111514"
                                 y3="-0.136682"
                                 z3="-0.666981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.709768"
                                 y3="-1.53353"
                                 z3="-1.61231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.528323"
                                 y3="-2.678483"
                                 z3="-1.892753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.322794"
                                 y3="-2.406456"
                                 z3="-0.318246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.049136"
                                 y3="-4.073847"
                                 z3="-0.90458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C18H24O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O6/c1-5-15-9-11(19)21-13-17(7-3,23-15)14-18(13,8-4)24-16(9,6-2)10(15)12(20)22-14/h9-10,13-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,15,16,19,20,11,12,17,18,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;s7s8;s7s8;s3s9s10;s4s9s10;s7;s8;s3s5s11;s4s6s12;s9;s10;s15;s16;s19;s20;s11;s12;s13;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 3.675611 0.000000 3.071609 3.050005 0.000000 3.065658 3.087347 4.686786 0.000000 4.139175 4.137230 2.266122 6.174535 0.000000 4.157097 4.157860 6.176591 2.266378 7.041619 0.000000 1.462701 3.222511 3.292351 3.283693 3.692951 3.699431 0.000000 3.222536 1.462718 3.283444 3.292709 3.696128 3.695456 2.243207 0.000000 1.460980 3.238450 2.660460 2.659583 4.446052 4.459676 2.556916 3.411118 0.000000 3.238648 1.461096 2.655383 2.664932 4.454215 4.451038 3.411288 2.557033 2.272732 0.000000 2.591376 2.587558 2.524581 4.089806 2.429265 4.634137 1.584995 1.584493 3.164318 3.166589 0.000000 2.594687 2.597999 4.088402 2.520614 4.632159 2.430640 1.585200 1.585226 3.165104 3.162879 2.209924 0.000000 2.596005 2.588211 1.457847 3.507924 3.616089 5.327524 3.166158 3.163881 1.582352 1.582484 2.937581 3.661674 0.000000 2.592608 2.600499 3.503392 1.458671 5.320464 3.615938 3.158740 3.161075 1.582666 1.582789 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6.336123 0.000000 3.425934 3.427993 4.976692 3.379535 5.115292 2.477011 2.194889 2.193797 4.210485 4.207741 2.738598 1.103317 4.713647 3.999842 2.654471 2.651821 4.242863 2.090228 5.533386 5.530585 3.127684 3.125745 6.331572 5.734756 2.851829 0.000000 3.433649 3.427496 2.008917 4.171607 4.272225 6.192175 4.213871 4.212408 2.205899 2.207465 3.999821 4.719218 1.103045 2.720834 5.538450 5.536932 3.334491 4.978915 2.671219 2.671201 6.341501 6.341970 3.160379 4.139618 5.041831 5.789226 0.000000 3.431512 3.436749 4.165073 2.008198 6.184293 4.271895 4.207626 4.208635 2.205480 2.203023 4.716114 3.991643 2.715936 1.103389 5.532494 5.535165 4.971439 3.332171 2.669209 2.668171 5.739468 5.746237 4.138302 3.155523 5.787666 5.035559 2.846489 0.000000 3.335679 4.906421 4.976466 5.062527 4.396349 4.564021 2.157631 3.543647 4.658088 5.450375 2.760364 2.843677 5.218310 5.253398 1.107348 4.115066 3.937384 4.059143 5.691697 6.946869 2.185010 5.167885 5.898577 7.579747 2.350483 2.471681 6.261984 6.302271 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                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H24O6</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.731801"
                                 y3="0.415379"
                                 z3="-0.47956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.599215"
                                 y3="-0.643995"
                                 z3="0.657181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.078738"
                                 y3="-1.430975"
                                 z3="1.886717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.701879"
                                 y3="-0.151497"
                                 z3="-2.255541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.218282"
                                 y3="0.034109"
                                 z3="3.609902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.5033"
                                 y3="1.940547"
                                 z3="-2.59839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.862557"
                                 y3="1.382409"
                                 z3="0.190336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.172167"
                                 y3="0.737152"
                                 z3="0.879913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.313528"
                                 y3="-0.963331"
                                 z3="-0.721774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.750574"
                                 y3="-1.61534"
                                 z3="-0.029186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.238653"
                                 y3="0.929252"
                                 z3="1.575111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.611169"
                                 y3="1.525394"
                                 z3="-0.375833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.72925"
                                 y3="-1.764619"
                                 z3="0.511269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.100523"
                                 y3="-1.170021"
                                 z3="-1.4019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.689099"
                                 y3="2.675705"
                                 z3="0.228403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.358015"
                                 y3="1.39359"
                                 z3="1.601385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.868161"
                                 y3="-0.153368"
                                 z3="2.430364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.971507"
                                 y3="1.147872"
                                 z3="-1.799156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.503798"
                                 y3="-1.611224"
                                 z3="-1.441864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.583063"
                                 y3="-2.904119"
                                 z3="-0.065247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.010355"
                                 y3="3.235936"
                                 z3="-1.17306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.640981"
                                 y3="1.447918"
                                 z3="0.746268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.788543"
                                 y3="-1.645934"
                                 z3="-0.588118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.883666"
                                 y3="-2.7703"
                                 z3="-0.884335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.185437"
                                 y3="1.811017"
                                 z3="2.236336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.914663"
                                 y3="2.581751"
                                 z3="-0.27935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.039269"
                                 y3="-2.820554"
                                 z3="0.436455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.053078"
                                 y3="-2.043365"
                                 z3="-2.074571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.131519"
                                 y3="3.429109"
                                 z3="0.81807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.626288"
                                 y3="2.464241"
                                 z3="0.778255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.544463"
                                 y3="0.826805"
                                 z3="2.533671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.059848"
                                 y3="2.417519"
                                 z3="1.899415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.216079"
                                 y3="-2.641188"
                                 z3="-1.733083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.683061"
                                 y3="-1.05064"
                                 z3="-2.379421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.953997"
                                 y3="-3.713557"
                                 z3="-0.486746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.816186"
                                 y3="-3.188975"
                                 z3="0.978593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.089851"
                                 y3="3.483772"
                                 z3="-1.733675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.582444"
                                 y3="2.501357"
                                 z3="-1.763612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.611356"
                                 y3="4.158747"
                                 z3="-1.090499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.969603"
                                 y3="0.431862"
                                 z3="0.471155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.485603"
                                 y3="2.022087"
                                 z3="-0.186026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.457645"
                                 y3="1.934681"
                                 z3="1.308161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.632563"
                                 y3="-2.198715"
                                 z3="0.356686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.111208"
                                 y3="-0.623571"
                                 z3="-0.331249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.606921"
                                 y3="-2.140786"
                                 z3="-1.140611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.676358"
                                 y3="-2.474498"
                                 z3="-1.929287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.544956"
                                 y3="-2.006769"
                                 z3="-0.442337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.428684"
                                 y3="-3.730713"
                                 z3="-0.90425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a22 a41" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a22 a40" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a23 a45" order="S"/>
                           <bond atomRefs2="a23 a44" order="S"/>
                           <bond atomRefs2="a24 a46" order="S"/>
                           <bond atomRefs2="a24 a48" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C18H24O6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">312.1889999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H24O6/c1-5-15-9-11(19)21-13-17(7-3,23-15)14-18(13,8-4)24-16(9,6-2)10(15)12(20)22-14/h9-10,13-14H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:21,22,23,24,15,16,19,20,11,12,17,18,13,14,7,8,9,10,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:11.3,12.3,19.1,20.1/rA:48OOOOO1O1CCCCCCCCCCC3C3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s1;s2;s7s8;s7s8;s3s9s10;s4s9s10;s7;s8;s3s5s11;s4s6s12;s9;s10;s15;s16;s19;s20;s11;s12;s13;s14;s15;s15;s16;s16;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2899635 0.2636330 0.2415797</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= 18528 NPrTT= 94104 LenC2= 17040 LenP2D= 54413.</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= 288 RedAO= T EigKep= 6.02D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 279 279 280 280 281 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">-1149.59695735003</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.36630362137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.230653728669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.89230737715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.526003755783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1149.77529797876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.117009398391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.10421581862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.328917839862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15407996491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049864146290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15601479885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001934833937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15645442569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000439626848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15647529403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020868334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15647832287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003028841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15676947748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000291154606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15677096693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001489452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15676922405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001742876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15677229026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003066212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15677233055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15677233108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15677233150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15677233159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1150.15677233153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000056</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">-1150.15677233</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.144836751846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.562196393085e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.828629521359e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271414 IEndB=      271414 NGot=   402653184 MDV=   402481643</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402481643 LenY=   402398258</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    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= 402652412 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 840000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 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= 1.78D-14 1.00D-09 XBig12= 2.37D+02 5.62D+00.</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= 1.78D-14 1.00D-09 XBig12= 9.54D+01 2.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 2.87D-01 8.84D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 1.45D-04 6.81D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">88 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.15D-08 1.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 4.37D-12 2.25D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 2.41D-15 3.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 671 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 198.06 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">198.561 4.481 204.775 -4.565 3.763 190.850</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">304.544 19.244 354.847 -22.762 4.608 358.476</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">PT12560.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-29T19:21:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.82274 -18.82176 -18.80022 -18.80008 -18.77315 -18.77251 -10.04750 -10.04685 -10.00085 -10.00077 -9.99200 -9.99199 -9.98561 -9.98480 -9.94329 -9.94241 -9.91647 -9.91640 -9.91573 -9.91573 -9.89287 -9.89209 -9.89186 -9.89133 -1.02564 -1.02092 -0.98149 -0.96946 -0.95138 -0.94996 -0.82820 -0.78670 -0.74462 -0.71070 -0.70114 -0.69875 -0.69041 -0.65691 -0.63710 -0.62239 -0.60023 -0.58350 -0.58149 -0.55783 -0.55476 -0.54683 -0.51090 -0.49635 -0.48046 -0.46740 -0.45243 -0.44857 -0.44168 -0.43000 -0.42374 -0.42118 -0.41880 -0.40164 -0.39520 -0.39305 -0.38736 -0.38506 -0.38152 -0.37941 -0.37593 -0.37180 -0.36557 -0.36349 -0.34490 -0.34306 -0.33522 -0.33116 -0.33035 -0.32988 -0.32455 -0.31845 -0.31625 -0.31398 -0.31092 -0.30915 -0.30664 -0.30339 -0.29445 -0.27661 -0.26772 -0.24900 -0.24642 -0.24522 -0.23132 -0.22610</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.08297 -0.06163 -0.04193 0.02034 0.04880 0.05401 0.05705 0.06421 0.06877 0.07343 0.08126 0.08265 0.08616 0.09159 0.09810 0.10158 0.10711 0.10909 0.12623 0.13007 0.13308 0.13548 0.13794 0.13900 0.14466 0.14783 0.15137 0.15207 0.15403 0.15620 0.16190 0.16438 0.16784 0.17423 0.17508 0.17926 0.18303 0.18536 0.18715 0.19091 0.19281 0.19531 0.20250 0.20581 0.20857 0.21008 0.21862 0.22113 0.22540 0.23147 0.23992 0.24503 0.25377 0.25704 0.26378 0.26901 0.27239 0.27658 0.27857 0.29603 0.30359 0.31149 0.31691 0.32251 0.32828 0.33655 0.34462 0.35047 0.35444 0.36113 0.36369 0.37120 0.37232 0.37697 0.38212 0.38774 0.39106 0.39453 0.40080 0.41123 0.42087 0.43628 0.43906 0.44219 0.44328 0.44803 0.45415 0.47389 0.47686 0.48695 0.49426 0.49622 0.51221 0.51239 0.51767 0.54612 0.55074 0.57048 0.58321 0.59101 0.59497 0.59968 0.63397 0.64669 0.66236 0.66537 0.70350 0.71843 0.72793 0.75739 0.77796 0.78991 0.80646 0.81604 0.82987 0.83820 0.84994 0.86329 0.88965 0.89265 0.90989 0.91175 0.92104 0.93441 0.94705 0.95889 0.98153 0.98879 0.99477 1.00093 1.00618 1.02113 1.03083 1.05228 1.05664 1.07147 1.07912 1.08439 1.08841 1.09282 1.09478 1.11009 1.11470 1.12015 1.12584 1.13678 1.15226 1.15914 1.17305 1.17880 1.18998 1.20001 1.20675 1.20850 1.21734 1.22006 1.24374 1.26965 1.27760 1.32801 1.33903 1.36154 1.39451 1.42894 1.43852 1.48110 1.49233 1.61911 1.70007 1.71729 1.81418 1.82013 1.83564 1.90202 22.34726 22.44383 22.47322 22.48986 22.52004 22.55248 22.57164 22.58928 22.59270 22.60520 22.62100 22.64073 22.65125 22.66575 22.67001 22.67867 22.69296 22.73899 41.50374 41.51298 41.56699 41.57420 41.58065 41.61312</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 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.280086 -0.278119 -0.199538 -0.199392 -0.199617 -0.205812 0.385704 0.385737 0.334394 0.333608 -0.434616 -0.464553 -0.215491 -0.212766 -0.478384 -0.478392 0.193402 0.209431 -0.481381 -0.481442 -0.704819 -0.705260 -0.700024 -0.700584 0.269799 0.279313 0.257092 0.255434 0.204121 0.235572 0.237721 0.203329 0.192805 0.234739 0.192186 0.237318 0.232361 0.242630 0.222463 0.239051 0.233665 0.223508 0.232094 0.243271 0.217684 0.232899 0.239911 0.219038</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.280086 -0.278119 -0.199538 -0.199392 -0.199617 -0.205812 0.385704 0.385737 0.334394 0.333608 -0.164817 -0.185239 0.041600 0.042668 -0.038691 -0.037342 0.193402 0.209431 -0.053837 -0.051938 -0.007365 -0.009037 -0.006975 -0.008737</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">-6.29920062e-02 -4.72793892e-01 -2.66487946e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.98561434e+02 4.48066414e+00 2.04774783e+02 -4.56487044e+00 3.76341513e+00 1.90850222e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.5807 -7.6508 -0.0007 -0.0004 0.0004 7.4278 58.6471 70.6691 74.1243</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">58.6378 70.6647 74.1074 74.2565 79.0616 92.3959 108.7824 118.3667 135.7125 142.9020 163.5416 178.2416 181.2678 186.9229 210.5599 218.2176 226.1599 240.8653 269.0228 270.2196 278.0809 296.5263 297.4902 315.4048 324.1296 345.4679 354.9775 370.2013 396.9187 433.1787 466.2684 489.7816 505.5280 522.4409 541.9736 596.4391 612.0249 666.8034 684.7800 718.5857 723.9164 727.6630 747.5422 762.8574 767.4360 776.1173 778.0187 783.0613 798.0506 834.4489 854.1523 883.0633 886.3170 907.3587 922.1924 928.2783 947.6726 951.4111 983.0394 989.7216 1007.2913 1013.6907 1033.0934 1041.1147 1059.2249 1064.4148 1070.2942 1091.7909 1093.5583 1106.5160 1111.6333 1113.5866 1126.2731 1140.0585 1149.6222 1166.6462 1172.1818 1193.4249 1195.6572 1200.0541 1210.1245 1247.4987 1264.3002 1277.2327 1280.5247 1285.3159 1289.9272 1291.5619 1317.1444 1330.3951 1332.9642 1335.4752 1338.9723 1340.5532 1351.9174 1376.2755 1390.3893 1393.8360 1395.8742 1397.8622 1455.4774 1457.1617 1457.7903 1458.4341 1472.9423 1474.2550 1476.8411 1479.4478 1484.1220 1487.5395 1488.9464 1490.8982 1653.3170 1657.7804 2981.3456 2982.0285 2987.3745 2987.8098 2989.5566 2989.6580 2989.7839 2989.9519 3037.8857 3039.0900 3041.5936 3042.4846 3052.9840 3055.4877 3058.3311 3060.8127 3079.7851 3080.2152 3080.4817 3080.8299 3100.6583 3101.6796 3102.8220 3103.4678</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.1270 7.9481 2.8682 3.2688 2.7435 2.9880 3.1461 2.8178 2.9697 3.6671 1.5587 1.2626 1.6922 1.9903 1.4489 2.7986 2.9100 3.6714 2.8179 2.3835 2.6419 3.1544 3.3766 3.7388 6.5374 3.7594 6.8460 3.4328 6.9524 3.0820 9.2711 5.3738 5.2658 4.6626 4.1501 6.8057 3.3662 5.7027 3.9889 3.5764 5.8393 4.4153 4.3584 3.0212 3.3866 1.6610 1.6171 1.5363 1.5339 3.5432 3.3471 3.1915 3.1130 2.9822 2.1193 2.8509 2.9141 2.2328 3.1019 2.4362 2.9183 2.5404 2.9764 2.8946 2.4793 2.6007 2.1302 2.6519 2.3873 2.7989 2.8504 3.6598 3.2693 2.4578 6.2182 3.0181 2.3434 1.2519 1.2712 2.5317 2.6918 2.2129 1.3035 1.2566 1.2855 1.4722 1.4917 1.3612 1.5144 1.5154 1.5005 1.5749 1.6170 1.2219 1.8697 1.3153 1.2054 1.2048 1.2034 1.2158 1.0781 1.0778 1.0771 1.0779 1.0417 1.0413 1.0417 1.0407 1.0573 1.0558 1.0575 1.0561 11.1902 11.0165 1.0606 1.0601 1.0528 1.0484 1.0480 1.0399 1.0409 1.0406 1.0991 1.0989 1.1000 1.1003 1.0845 1.0841 1.0859 1.0866 1.0994 1.0994 1.0995 1.0995 1.0999 1.0997 1.1000 1.0998</array>
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      </module>
   </module>
</module>
