<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195079</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(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">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.44427"
                        y3="-0.17249"
                        z3="-0.37269"/>
                  <atom elementType="P"
                        id="a2"
                        x3="2.48795"
                        y3="-3.34391"
                        z3="0.07084"/>
                  <atom elementType="P"
                        id="a3"
                        x3="0.10985"
                        y3="3.92668"
                        z3="-0.58662"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.16868"
                        y3="-1.08539"
                        z3="0.21701"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.60421"
                        y3="-1.71854"
                        z3="0.46882"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.89863"
                        y3="2.7050"
                        z3="0.20615"/>
                  <atom elementType="O"
                        id="a7"
                        x3="0.19508"
                        y3="-2.87891"
                        z3="0.02479"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.86844"
                        y3="1.55389"
                        z3="-0.22493"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.58361"
                        y3="0.57223"
                        z3="1.74829"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.9198"
                        y3="0.79367"
                        z3="0.85436"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-4.6134"
                        y3="-1.30901"
                        z3="-0.19805"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.84192"
                        y3="-4.07691"
                        z3="1.37367"/>
                  <atom elementType="O"
                        id="a13"
                        x3="4.05366"
                        y3="-3.7305"
                        z3="0.36069"/>
                  <atom elementType="O"
                        id="a14"
                        x3="1.30089"
                        y3="4.91555"
                        z3="-1.08341"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-0.37674"
                        y3="4.82119"
                        z3="0.6981"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-3.26008"
                        y3="0.3333"
                        z3="-1.75222"/>
                  <atom elementType="O"
                        id="a17"
                        x3="2.01992"
                        y3="-3.61613"
                        z3="-1.30921"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-0.83365"
                        y3="3.43823"
                        z3="-1.60029"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.91007"
                        y3="-0.63147"
                        z3="-0.29236"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.5695"
                        y3="-0.9434"
                        z3="-0.15068"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.64418"
                        y3="1.38244"
                        z3="-0.29496"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.19525"
                        y3="-1.48909"
                        z3="0.34139"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.71586"
                        y3="0.83864"
                        z3="0.19857"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.77207"
                        y3="0.51324"
                        z3="0.33355"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.90955"
                        y3="-0.71022"
                        z3="-1.40847"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.67197"
                        y3="-1.01209"
                        z3="-1.26301"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.71663"
                        y3="1.37057"
                        z3="-1.41107"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.11043"
                        y3="-1.4889"
                        z3="1.46005"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.76717"
                        y3="0.90512"
                        z3="1.31971"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.78223"
                        y3="0.90429"
                        z3="0.08162"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.03064"
                        y3="-3.06544"
                        z3="-0.95662"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.84717"
                        y3="1.8310"
                        z3="-1.23094"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.26756"
                        y3="0.00123"
                        z3="2.18804"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.47002"
                        y3="1.69125"
                        z3="0.91473"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.02923"
                        y3="-1.63993"
                        z3="-1.04009"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.83408"
                        y3="-4.13595"
                        z3="1.41136"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.57313"
                        y3="-4.0668"
                        z3="-0.42028"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.68513"
                        y3="5.53787"
                        z3="-0.39497"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-0.92897"
                        y3="4.39979"
                        z3="1.40331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
               </bondArray>
               <formula concise="C 6 H 15 O 15 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.97648299999986</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/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-11,13-14,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,19,20,21,7,8,9,10,11,16,12,13,17,14,15,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5;s6;s7s19s20;s8s19s21;s9s20s21;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29129.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=000195079.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">000195079</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 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="39">30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 1 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 19 19 19 20 20 20 21 21 21 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">4 10 11 16 5 12 13 17 6 14 15 18 19 20 21 22 31 23 32 24 33 34 35 36 37 38 39 22 23 25 22 24 26 23 24 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.6758 1.6326 1.6398 1.4808 1.6774 1.6285 1.6386 1.4825 1.6563 1.6258 1.6393 1.4684 1.4316 1.4336 1.437 1.4254 1.0124 1.421 1.0437 1.4285 0.9936 1.0058 0.9957 1.0103 0.9964 1.0044 0.9899 1.5359 1.562 1.1189 1.5584 1.5483 1.1191 1.5456 1.5565 1.1185 1.1219 1.1243 1.1121</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 4 4 10 10 11 5 5 5 12 12 13 6 6 6 14 14 15 1 2 3 22 23 24 1 1 2 2 3 3 4 4 4 22 22 23 5 5 5 22 22 24 6 6 6 23 23 24 7 7 7 19 19 20 8 8 8 19 19 21 9 9 9 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 10 11 12 13 14 15 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="66">10 11 16 11 16 16 12 13 17 13 17 17 14 15 18 15 18 18 19 20 21 31 32 33 34 35 36 37 38 39 22 23 25 23 25 25 22 24 26 24 26 26 23 24 27 24 27 27 19 20 28 20 28 28 19 21 29 21 29 29 20 21 30 21 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">106.2375 97.3344 114.7849 97.0335 122.2959 115.1264 105.8922 96.9157 114.8773 97.5479 122.47 115.0254 104.2416 99.7142 113.0202 97.1824 117.5219 122.1252 111.7936 111.7995 115.3169 113.2636 113.8514 108.8923 116.2954 115.9778 116.8657 116.0491 116.5934 119.4468 107.989 107.2105 109.4516 107.8407 111.8372 112.3144 108.1017 106.2062 109.2825 110.2462 111.9064 110.8913 111.6084 104.1719 110.259 108.1927 111.8313 110.4916 116.9177 105.7473 102.8047 107.9884 110.913 112.4249 106.2125 116.1959 103.3212 109.8872 111.3086 109.7406 109.3497 106.3351 109.2488 107.7145 112.2593 111.738</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">10 11 16 4 11 16 4 10 16 12 13 17 5 13 17 5 12 17 14 15 18 6 15 18 6 14 18 1 1 1 2 2 2 3 3 3 31 31 31 32 32 32 33 33 33 4 4 4 23 23 23 25 25 25 4 4 4 22 22 22 25 25 25 5 5 5 24 24 24 26 26 26 5 5 5 22 22 22 26 26 26 6 6 6 24 24 24 27 27 27 6 6 6 23 23 23 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 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="99">19 19 19 34 34 34 35 35 35 20 20 20 36 36 36 37 37 37 21 21 21 38 38 38 39 39 39 22 23 25 22 24 26 23 24 27 19 20 28 19 21 29 20 21 30 7 20 28 7 20 28 7 20 28 8 21 29 8 21 29 8 21 29 7 19 28 7 19 28 7 19 28 9 21 30 9 21 30 9 21 30 8 19 29 8 19 29 8 19 29 9 20 30 9 20 30 9 20 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-105.0872 155.3531 33.2809 90.0511 -170.1667 -44.4259 -115.121 137.4247 6.6964 -103.012 157.0775 35.3455 89.5443 -171.0157 -44.8515 -118.3837 134.4997 3.2366 -123.0428 136.9182 5.7004 -79.1349 22.8378 154.9074 -56.6166 -162.4677 68.5505 177.8962 61.9328 -60.1362 60.0282 178.332 -61.9913 -78.7343 164.7543 46.1947 43.6415 -76.5585 165.3719 -79.2762 43.2617 163.4817 61.9729 178.0117 -61.2485 64.1303 -176.866 -53.263 179.6812 -61.3151 62.2879 -56.3546 62.6491 -173.7479 -54.6991 178.8551 57.0765 -170.7608 62.7935 -58.9851 65.5639 -60.8818 177.3396 -55.7071 178.4126 55.7296 -171.3992 62.7205 -59.9624 64.6844 -61.1959 176.1212 -63.5968 -178.7539 57.8211 53.2799 -61.8772 174.6979 177.7814 62.6243 -60.8006 63.0363 -176.3757 -53.6665 177.076 -62.336 60.3733 -61.012 59.576 -177.7148 62.5516 179.6857 -56.5722 -56.3165 60.8176 -175.4402 -179.0481 -61.914 61.8282</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 17391 NPrTT= 86451 LenC2= 14244 LenP2D= 42784.</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= 294 RedAO= T EigKep= 1.17D-03 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 53 out of a maximum of 214</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00142 0.00281 0.00343 0.00565 0.00568 0.00609 0.00848 0.01226 0.01489 0.01669 0.02262 0.02451 0.02662 0.02892 0.02907 0.02990 0.03541 0.04175 0.04472 0.04514 0.04722 0.04817 0.04923 0.05119 0.05318 0.05683 0.06229 0.06550 0.06915 0.07193 0.07430 0.07552 0.08330 0.09433 0.09594 0.10452 0.11726 0.12027 0.12487 0.13316 0.13439 0.13666 0.13947 0.14500 0.14770 0.15200 0.15407 0.15763 0.15960 0.16075 0.16167 0.16590 0.16797 0.17225 0.17781 0.18277 0.18675 0.19255 0.19678 0.20414 0.20642 0.21253 0.22781 0.23467 0.24182 0.24613 0.26623 0.27080 0.27296 0.27930 0.28940 0.30688 0.30979 0.31268 0.31562 0.31664 0.31743 0.31877 0.32361 0.33194 0.34441 0.36026 0.38629 0.39104 0.40846 0.41486 0.41695 0.42126 0.42680 0.42760 0.43866 0.44190 0.44638 0.44952 0.46111 0.46356 0.47315 0.47970 0.48411 0.48807 0.49000 0.49577 0.51399 0.55910 0.62957 0.71418 0.82270 0.83463 1.19080 1.39930 1.82109</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.91670709D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00179483 0.00000550 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000378 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">3.31249 3.15834 3.20470 3.03036 3.35231 3.16164 3.22631 3.00147 3.24991 3.20341 3.21287 3.00550 2.81568 2.79139 2.82079 2.79140 1.91654 2.78740 1.92929 2.76555 1.87918 1.99450 1.87476 1.98257 1.87302 1.87623 1.87132 2.88768 2.90221 2.10457 2.91881 2.91915 2.09704 2.92501 2.90704 2.09530 2.08717 2.08863 2.09234 1.77279 1.82980 1.87153 1.82309 2.11054 2.02207 1.80806 1.71737 1.96813 1.79134 2.10534 2.02200 1.92174 1.72982 2.00015 1.72814 1.96567 2.08844 1.90544 2.04272 2.19718 1.98999 1.93612 1.85767 1.96212 1.99565 1.97108 1.97348 2.01176 2.04387 1.88322 1.86290 1.93267 2.07340 1.85905 1.85177 1.91687 1.81634 1.92825 1.93998 1.92190 1.93821 1.98912 1.81068 1.89291 1.94340 1.90861 1.91625 1.89370 1.89159 1.90853 1.93956 1.91792 1.91206 1.80065 1.96368 1.94075 1.91263 1.92800 1.91543 1.90488 1.88270 1.93875 1.93676 1.89588 1.90522 -1.14360 -3.03787 1.08672 0.16113 2.06058 -1.90482 -1.78927 2.63658 0.26961 -1.23482 -3.07195 1.07004 0.69547 2.47600 -1.52612 -2.02211 2.41004 0.07944 -1.53596 2.94669 0.70125 -1.42231 0.37937 2.60486 -0.94359 -2.90200 1.24164 -2.00256 2.03376 0.02573 1.56064 -2.64444 -0.56282 -1.01851 -3.13484 1.11175 -0.34453 -2.45251 1.74725 2.99933 -1.22418 0.93254 0.91684 3.02271 -1.17310 1.28679 -2.91835 -0.79911 -2.87539 -0.79734 1.32190 -0.78903 1.28902 -2.87492 -1.24429 2.94381 0.83136 2.90767 0.81259 -1.29986 0.81756 -1.27752 2.89322 -1.33937 2.86450 0.74183 2.94332 0.86401 -1.25866 0.78789 -1.29143 2.86909 -1.01368 -3.08614 1.10255 1.04859 -1.02387 -3.11837 -3.08851 1.12222 -0.97228 1.34073 -2.95005 -0.83002 -2.90161 -0.90921 1.21083 -0.78086 1.21154 -2.95161 1.11647 -3.08093 -0.99200 -1.03026 1.05553 -3.13873 3.13663 -1.06077 1.02816</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">0.00002 0.00014 0.00007 -0.00017 0.00017 -0.00002 0.00002 -0.00013 -0.00008 -0.00001 0.00008 -0.00008 -0.00011 0.00005 0.00002 -0.00003 -0.00014 -0.00003 0.00002 -0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00003 0.00008 -0.00003 0.00000 -0.00003 0.00005 0.00000 0.00007 0.00004 0.00000 0.00001 0.00002 0.00000 -0.00015 0.00006 0.00008 0.00000 0.00003 -0.00002 0.00006 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00003 -0.00008 -0.00015 0.00015 0.00016 0.00011 0.00015 0.00001 -0.00001 0.00001 0.00013 -0.00001 0.00002 -0.00004 0.00009 -0.00010 -0.00001 -0.00001 0.00005 -0.00003 0.00008 -0.00007 0.00000 -0.00001 0.00000 0.00000 0.00013 -0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00003 -0.00003 -0.00001 -0.00017 0.00017 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00006 0.00001 -0.00002 -0.00001 -0.00001 -0.00011 0.00003 0.00001 -0.00004 -0.00004 0.00000 0.00002 -0.00001 -0.00005 0.00003 -0.00002 0.00002 0.00003 0.00000 0.00008 -0.00001 0.00002 -0.00004 0.00004 0.00003 0.00001 -0.00013 -0.00012 -0.00002 0.00002 0.00001 -0.00003 -0.00004 -0.00002 0.00005 0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00006 -0.00001 0.00001 0.00001 0.00004 0.00007 0.00005 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00013 0.00002 0.00005 0.00009 -0.00001 0.00001 0.00005 -0.00005 -0.00003 -0.00002 -0.00006 -0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00018 0.00007 0.00007 0.00011 0.00000 0.00000 0.00009 -0.00002 -0.00002 0.00005 0.00007 0.00006 -0.00003 -0.00001 -0.00003 -0.00001 0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="204">-0.00024 0.00013 0.00042 -0.00004 -0.00009 -0.00008 -0.00004 -0.00020 -0.00023 -0.00004 -0.00011 0.00014 -0.00040 0.00035 0.00025 0.00006 -0.00053 -0.00032 0.00007 0.00002 0.00007 0.00043 0.00001 0.00005 0.00002 -0.00006 0.00004 0.00016 0.00010 0.00004 -0.00019 -0.00008 -0.00003 -0.00022 0.00018 -0.00003 0.00002 0.00001 -0.00002 -0.00035 -0.00046 0.00032 0.00027 0.00042 -0.00033 -0.00013 0.00016 -0.00010 -0.00004 0.00016 -0.00006 0.00044 -0.00003 -0.00040 0.00044 -0.00043 0.00017 0.00032 0.00024 -0.00050 0.00010 0.00103 -0.00020 0.00007 -0.00016 0.00065 0.00001 0.00042 -0.00037 0.00005 -0.00009 0.00024 -0.00028 0.00016 -0.00004 0.00000 -0.00003 -0.00016 0.00008 0.00004 0.00006 -0.00012 -0.00025 -0.00012 -0.00002 0.00053 -0.00006 -0.00010 -0.00011 -0.00005 0.00015 -0.00017 0.00027 -0.00044 0.00080 -0.00007 -0.00020 0.00002 -0.00012 -0.00007 0.00006 -0.00012 0.00013 0.00008 -0.00008 0.00064 0.00061 0.00109 -0.00161 -0.00215 -0.00198 -0.00384 -0.00339 -0.00395 0.00107 0.00109 0.00111 -0.00119 -0.00106 -0.00105 0.00127 0.00137 0.00123 0.00158 0.00100 0.00104 -0.00377 -0.00350 -0.00324 0.00642 0.00586 0.00598 -0.00011 0.00027 0.00024 0.00043 0.00051 0.00049 -0.00338 -0.00312 -0.00288 -0.00150 -0.00155 -0.00179 0.00337 0.00325 0.00364 -0.00134 -0.00119 -0.00132 0.00000 -0.00011 0.00022 -0.00028 -0.00040 -0.00007 -0.00039 -0.00050 -0.00017 0.00120 0.00061 0.00087 0.00141 0.00082 0.00108 0.00141 0.00082 0.00109 -0.00039 -0.00029 -0.00036 -0.00040 -0.00030 -0.00037 -0.00057 -0.00046 -0.00054 0.00070 0.00059 0.00056 0.00072 0.00062 0.00059 0.00088 0.00077 0.00074 0.00001 -0.00020 -0.00038 -0.00041 -0.00062 -0.00080 -0.00014 -0.00035 -0.00053 -0.00039 -0.00036 -0.00024 -0.00008 -0.00005 0.00008 -0.00069 -0.00065 -0.00053</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="204">0.00025 0.00009 -0.00003 -0.00017 0.00033 -0.00006 0.00003 -0.00002 0.00006 0.00000 0.00023 -0.00018 -0.00002 -0.00011 -0.00012 0.00000 -0.00001 -0.00003 -0.00005 -0.00007 -0.00003 -0.00012 -0.00001 -0.00011 0.00000 0.00002 0.00004 0.00005 0.00023 -0.00004 -0.00005 0.00005 0.00002 0.00016 0.00002 0.00003 0.00002 0.00004 0.00002 -0.00007 0.00006 0.00011 0.00004 -0.00023 0.00010 0.00003 -0.00004 0.00014 0.00001 -0.00010 -0.00003 0.00014 -0.00022 -0.00009 0.00006 0.00010 0.00001 -0.00002 -0.00014 -0.00022 0.00034 0.00006 0.00013 -0.00012 0.00000 -0.00002 -0.00003 -0.00014 -0.00030 -0.00003 -0.00002 -0.00018 -0.00001 0.00017 0.00005 0.00002 -0.00023 0.00012 -0.00007 0.00018 -0.00004 -0.00009 -0.00018 0.00019 -0.00001 0.00004 0.00005 0.00025 0.00009 -0.00009 0.00007 -0.00018 -0.00014 0.00008 -0.00001 0.00004 0.00021 -0.00016 -0.00014 -0.00003 -0.00005 0.00003 0.00018 -0.00007 -0.00006 0.00031 0.00027 0.00006 -0.00055 -0.00049 -0.00050 -0.00132 -0.00128 -0.00109 -0.00045 -0.00045 -0.00046 -0.00057 -0.00060 -0.00072 0.00061 0.00059 0.00075 0.00011 0.00010 0.00029 0.00075 0.00056 0.00067 0.00362 0.00351 0.00333 -0.00013 -0.00008 -0.00004 0.00032 0.00012 0.00000 -0.00089 -0.00070 -0.00075 0.00018 -0.00011 0.00006 0.00020 0.00049 0.00033 0.00038 0.00055 0.00047 -0.00012 0.00020 -0.00006 -0.00018 0.00014 -0.00012 0.00001 0.00033 0.00008 -0.00039 -0.00052 -0.00038 -0.00033 -0.00045 -0.00032 -0.00058 -0.00071 -0.00057 0.00024 -0.00018 0.00010 0.00054 0.00012 0.00040 0.00051 0.00010 0.00038 0.00006 0.00003 0.00003 -0.00008 -0.00011 -0.00010 0.00007 0.00004 0.00004 0.00063 0.00085 0.00070 0.00033 0.00055 0.00040 0.00041 0.00063 0.00048 -0.00055 -0.00051 -0.00052 -0.00032 -0.00028 -0.00029 -0.00040 -0.00036 -0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">0.00002 0.00021 0.00039 -0.00021 0.00025 -0.00014 -0.00001 -0.00022 -0.00017 -0.00004 0.00012 -0.00004 -0.00042 0.00024 0.00013 0.00006 -0.00054 -0.00036 0.00002 -0.00005 0.00005 0.00032 0.00000 -0.00006 0.00002 -0.00004 0.00008 0.00021 0.00033 -0.00001 -0.00024 -0.00003 -0.00001 -0.00006 0.00021 0.00000 0.00004 0.00006 0.00000 -0.00042 -0.00041 0.00042 0.00031 0.00019 -0.00023 -0.00011 0.00012 0.00004 -0.00003 0.00006 -0.00009 0.00058 -0.00025 -0.00049 0.00050 -0.00033 0.00018 0.00029 0.00010 -0.00073 0.00043 0.00109 -0.00007 -0.00005 -0.00017 0.00063 -0.00002 0.00029 -0.00067 0.00002 -0.00011 0.00006 -0.00030 0.00033 0.00001 0.00003 -0.00026 -0.00005 0.00001 0.00022 0.00002 -0.00021 -0.00044 0.00008 -0.00004 0.00057 -0.00001 0.00015 -0.00002 -0.00014 0.00022 -0.00035 0.00013 -0.00036 0.00078 -0.00004 0.00001 -0.00015 -0.00025 -0.00010 0.00001 -0.00009 0.00031 0.00001 -0.00014 0.00095 0.00088 0.00115 -0.00216 -0.00265 -0.00249 -0.00516 -0.00468 -0.00504 0.00062 0.00064 0.00065 -0.00176 -0.00167 -0.00177 0.00188 0.00197 0.00197 0.00169 0.00110 0.00133 -0.00302 -0.00294 -0.00257 0.01003 0.00937 0.00930 -0.00024 0.00018 0.00020 0.00075 0.00064 0.00049 -0.00427 -0.00382 -0.00363 -0.00132 -0.00166 -0.00173 0.00357 0.00375 0.00397 -0.00096 -0.00063 -0.00085 -0.00012 0.00009 0.00016 -0.00046 -0.00026 -0.00018 -0.00038 -0.00017 -0.00010 0.00081 0.00009 0.00049 0.00108 0.00036 0.00076 0.00083 0.00011 0.00052 -0.00016 -0.00046 -0.00026 0.00013 -0.00018 0.00003 -0.00006 -0.00037 -0.00016 0.00075 0.00062 0.00059 0.00064 0.00051 0.00048 0.00095 0.00081 0.00079 0.00064 0.00066 0.00032 -0.00008 -0.00007 -0.00041 0.00027 0.00028 -0.00006 -0.00095 -0.00088 -0.00076 -0.00040 -0.00033 -0.00021 -0.00109 -0.00102 -0.00090</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">3.31251 3.15856 3.20509 3.03015 3.35256 3.16149 3.22630 3.00125 3.24974 3.20337 3.21299 3.00547 2.81527 2.79163 2.82092 2.79146 1.91599 2.78704 1.92931 2.76550 1.87923 1.99481 1.87476 1.98251 1.87304 1.87619 1.87139 2.88790 2.90254 2.10456 2.91857 2.91912 2.09703 2.92495 2.90725 2.09530 2.08720 2.08869 2.09234 1.77238 1.82939 1.87195 1.82340 2.11073 2.02184 1.80795 1.71749 1.96817 1.79131 2.10540 2.02191 1.92232 1.72957 1.99966 1.72865 1.96534 2.08863 1.90573 2.04282 2.19646 1.99042 1.93721 1.85760 1.96207 1.99549 1.97171 1.97347 2.01205 2.04320 1.88324 1.86279 1.93274 2.07311 1.85938 1.85178 1.91690 1.81609 1.92820 1.93999 1.92212 1.93823 1.98891 1.81024 1.89299 1.94336 1.90918 1.91624 1.89386 1.89157 1.90839 1.93978 1.91757 1.91219 1.80029 1.96446 1.94071 1.91264 1.92786 1.91518 1.90479 1.88271 1.93866 1.93707 1.89589 1.90508 -1.14266 -3.03699 1.08787 0.15897 2.05793 -1.90730 -1.79444 2.63190 0.26456 -1.23419 -3.07131 1.07069 0.69371 2.47433 -1.52788 -2.02022 2.41201 0.08142 -1.53427 2.94779 0.70258 -1.42533 0.37642 2.60229 -0.93356 -2.89262 1.25095 -2.00280 2.03395 0.02593 1.56139 -2.64381 -0.56233 -1.02278 -3.13866 1.10812 -0.34584 -2.45417 1.74552 3.00290 -1.22043 0.93651 0.91588 3.02208 -1.17395 1.28667 -2.91827 -0.79895 -2.87585 -0.79760 1.32171 -0.78940 1.28885 -2.87502 -1.24349 2.94390 0.83185 2.90875 0.81295 -1.29909 0.81840 -1.27740 2.89374 -1.33953 2.86404 0.74158 2.94345 0.86383 -1.25863 0.78783 -1.29179 2.86893 -1.01293 -3.08552 1.10314 1.04924 -1.02336 -3.11788 -3.08756 1.12303 -0.97149 1.34138 -2.94940 -0.82970 -2.90169 -0.90928 1.21042 -0.78059 1.21182 -2.95167 1.11553 -3.08181 -0.99276 -1.03066 1.05520 -3.13895 3.13555 -1.06179 1.02725</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">0.000179 0.000058 0.008764 0.001796</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.206622e-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="39">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="39">1 1 1 1 2 2 2 2 3 3 3 3 4 5 6 7 7 8 8 9 9 10 11 12 13 14 15 19 19 19 20 20 20 21 21 21 22 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="39">4 10 11 16 5 12 13 17 6 14 15 18 19 20 21 22 31 23 32 24 33 34 35 36 37 38 39 22 23 25 22 24 26 23 24 27 28 29 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="39">1.7529 1.6713 1.6959 1.6036 1.774 1.6731 1.7073 1.5883 1.7198 1.6952 1.7002 1.5904 1.49 1.4771 1.4927 1.4771 1.0142 1.475 1.0209 1.4635 0.9944 1.0554 0.9921 1.0491 0.9912 0.9929 0.9903 1.5281 1.5358 1.1137 1.5446 1.5447 1.1097 1.5478 1.5383 1.1088 1.1045 1.1053 1.1072</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="39">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">4 4 4 10 10 11 5 5 5 12 12 13 6 6 6 14 14 15 1 2 3 22 23 24 1 1 2 2 3 3 4 4 4 22 22 23 5 5 5 22 22 24 6 6 6 23 23 24 7 7 7 19 19 20 8 8 8 19 19 21 9 9 9 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 8 9 10 11 12 13 14 15 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="66">10 11 16 11 16 16 12 13 17 13 17 17 14 15 18 15 18 18 19 20 21 31 32 33 34 35 36 37 38 39 22 23 25 23 25 25 22 24 26 24 26 26 23 24 27 24 27 27 19 20 28 20 28 28 19 21 29 21 29 29 20 21 30 21 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">101.5736 104.8396 107.2307 104.4555 120.925 115.856 103.5942 98.3979 112.7654 102.636 120.627 115.8519 110.1076 99.1116 114.6003 99.0153 112.6248 119.659 109.1738 117.0391 125.8894 114.018 110.9315 106.4367 112.421 114.3425 112.9345 113.0723 115.2652 117.105 107.9004 106.7362 110.734 118.7971 106.5158 106.0985 109.8286 104.0689 110.4806 111.1526 110.1167 111.0512 113.9683 103.7444 108.4557 111.3486 109.3552 109.7929 108.5012 108.3799 109.3505 111.1285 109.8888 109.553 103.1697 112.5106 111.1966 109.5856 110.4665 109.746 109.1418 107.8708 111.0822 110.968 108.6258 109.1611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =   -0.0002|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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 =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">10 11 16 4 11 16 4 10 16 12 13 17 5 13 17 5 12 17 14 15 18 6 15 18 6 14 18 1 1 1 2 2 2 3 3 3 31 31 31 32 32 32 33 33 33 4 4 4 23 23 23 25 25 25 4 4 4 22 22 22 25 25 25 5 5 5 24 24 24 26 26 26 5 5 5 22 22 22 26 26 26 6 6 6 24 24 24 27 27 27 6 6 6 23 23 23 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 6 6 6 14 14 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 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="98">19 19 19 34 34 34 35 35 35 20 20 20 36 36 36 37 37 37 21 21 21 38 38 38 39 39 39 22 23 25 22 24 26 23 24 27 19 20 28 19 21 29 20 21 30 7 20 28 7 20 28 7 20 28 8 21 29 8 21 29 8 21 29 7 19 28 7 19 28 7 19 28 9 21 30 9 21 30 9 21 30 8 19 29 8 19 29 8 19 29 9 20 30 9 20 30 9 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-65.5236 -174.0572 62.2645 9.2318 118.0623 -109.1379 -102.5177 151.0648 15.4473 -70.7498 -176.0098 61.309 39.8475 141.8643 -87.4402 -115.8581 138.0853 4.5519 -88.0041 168.8332 40.1789 -81.4921 21.7361 149.2476 -54.0636 -166.2721 71.141 -114.7381 116.526 1.4742 89.4181 -151.5155 -32.2474 -58.3562 -179.6131 63.6987 -19.7399 -140.5185 100.1099 171.8491 -70.1402 53.4309 52.5312 173.1888 -67.2138 73.7275 -167.2093 -45.7857 -164.7476 -45.6844 75.7391 -45.2078 73.8554 -164.721 -71.2928 168.6678 47.6335 166.5973 46.5579 -74.4764 46.843 -73.1964 165.7693 -76.7403 164.1238 42.5039 168.6398 49.5039 -72.116 45.1425 -73.9934 164.3867 -58.0796 -176.8227 63.1714 60.0798 -58.6633 -178.6692 -176.9586 64.2983 -55.7076 76.8182 -169.0255 -47.5566 -166.25 -52.0937 69.3752 -44.74 69.4163 -169.1148 63.9692 -176.5242 -56.8376 -59.0294 60.4772 -179.8361 179.7158 -60.7776</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-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 =    0.0001|-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 =   -0.0001|-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 =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="P"
                                 id="a1"
                                 x3="-3.444265"
                                 y3="-0.172488"
                                 z3="-0.37269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="2.487946"
                                 y3="-3.343915"
                                 z3="0.070839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="0.109847"
                                 y3="3.926683"
                                 z3="-0.586617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.168682"
                                 y3="-1.085385"
                                 z3="0.217012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.60421"
                                 y3="-1.718535"
                                 z3="0.468817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.898631"
                                 y3="2.704999"
                                 z3="0.206152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="0.195075"
                                 y3="-2.878912"
                                 z3="0.024794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.868443"
                                 y3="1.553888"
                                 z3="-0.224926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.58361"
                                 y3="0.572233"
                                 z3="1.748287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.919795"
                                 y3="0.793666"
                                 z3="0.854358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-4.613397"
                                 y3="-1.309014"
                                 z3="-0.198052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.841915"
                                 y3="-4.076914"
                                 z3="1.373672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.053655"
                                 y3="-3.730497"
                                 z3="0.360686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="1.300893"
                                 y3="4.915553"
                                 z3="-1.083406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-0.376743"
                                 y3="4.821191"
                                 z3="0.698099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-3.260076"
                                 y3="0.333301"
                                 z3="-1.752219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="2.01992"
                                 y3="-3.616134"
                                 z3="-1.309207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-0.833654"
                                 y3="3.438227"
                                 z3="-1.600291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.910073"
                                 y3="-0.63147"
                                 z3="-0.292357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.5695"
                                 y3="-0.943404"
                                 z3="-0.15068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.644181"
                                 y3="1.382439"
                                 z3="-0.294964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.195249"
                                 y3="-1.48909"
                                 z3="0.341393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.715864"
                                 y3="0.838639"
                                 z3="0.19857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.772072"
                                 y3="0.513238"
                                 z3="0.333549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.909546"
                                 y3="-0.710218"
                                 z3="-1.408469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.671968"
                                 y3="-1.012089"
                                 z3="-1.26301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.716625"
                                 y3="1.37057"
                                 z3="-1.41107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.110433"
                                 y3="-1.488901"
                                 z3="1.460049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.767167"
                                 y3="0.905123"
                                 z3="1.319712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.78223"
                                 y3="0.904292"
                                 z3="0.08162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.030639"
                                 y3="-3.065441"
                                 z3="-0.956623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.847171"
                                 y3="1.831003"
                                 z3="-1.230937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.267555"
                                 y3="0.00123"
                                 z3="2.188041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.470021"
                                 y3="1.691247"
                                 z3="0.914729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.029233"
                                 y3="-1.639926"
                                 z3="-1.040088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.834083"
                                 y3="-4.135954"
                                 z3="1.411364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.573128"
                                 y3="-4.066798"
                                 z3="-0.420284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.685128"
                                 y3="5.537869"
                                 z3="-0.394966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.928965"
                                 y3="4.399792"
                                 z3="1.403312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 O 15 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.97648299999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-11,13-14,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,19,20,21,7,8,9,10,11,16,12,13,17,14,15,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5;s6;s7s19s20;s8s19s21;s9s20s21;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.741350 0.000000 5.429611 7.677838 0.000000 1.675781 5.177500 5.564022 0.000000 6.299400 1.677428 6.261332 4.821284 0.000000 5.241730 6.255685 1.656253 4.876017 4.748226 0.000000 4.552749 2.340001 6.833536 2.973388 2.710639 5.630981 0.000000 2.342098 6.561561 3.110403 2.692808 5.585218 3.027802 4.895935 0.000000 5.507511 4.355212 4.344662 4.378607 2.815366 2.719571 4.099861 4.095593 0.000000 1.632553 7.667635 5.303793 2.646401 7.001602 5.224040 5.577469 2.439434 5.579929 0.000000 1.639835 7.392036 7.062049 2.489763 7.259909 6.830676 5.063165 3.966321 6.762412 2.451513 0.000000 6.799855 1.628502 8.420235 5.135367 2.638524 6.946023 2.442696 6.930238 4.671362 7.562377 7.197405 0.000000 8.331631 1.638567 8.665068 6.762746 2.482050 7.168938 3.965685 7.958575 5.151703 9.180832 9.016294 2.457222 0.000000 6.993554 8.423787 1.625809 7.052680 6.936797 2.590622 7.950134 4.699199 5.192576 6.928237 8.631797 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2442004 0.1354980 0.0956567</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dataType="xsd:double"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4512 6.7880 -4.3368 9.2337 -3.6957 20.4795</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">98.5606 46.9836 70.6593 8.4899 -15.2220 -56.5002 11.0007 -14.3983 45.1531 -7.7591</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4943.7179 -6734.2588 -831.5934 769.2952 -107.6590 1038.7466 539.9909 -226.0342 307.7702 -1790.9566 -1047.1428 -1448.3036 380.3054 -196.1288 325.0139</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>
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                                 y3="-0.745556"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 y3="-1.760891"
                                 z3="0.636568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="O"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                           <atom elementType="O"
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                                 y3="4.931793"
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                                 z3="-1.303813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.596076"
                                 y3="-3.010049"
                                 z3="-1.552896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-1.309041"
                                 y3="4.256667"
                                 z3="-0.039868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.115535"
                                 y3="-0.395411"
                                 z3="-0.056638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.353902"
                                 y3="-0.964446"
                                 z3="-0.077052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.588244"
                                 y3="1.453626"
                                 z3="-0.219061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.059426"
                                 y3="-1.425241"
                                 z3="0.342315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.847114"
                                 y3="1.089093"
                                 z3="0.231158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.625021"
                                 y3="0.486636"
                                 z3="0.37803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.237942"
                                 y3="-0.478771"
                                 z3="-1.160437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.478998"
                                 y3="-1.067878"
                                 z3="-1.174823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.644004"
                                 y3="1.427127"
                                 z3="-1.326124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.086456"
                                 y3="-1.587391"
                                 z3="1.434495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.96548"
                                 y3="1.301277"
                                 z3="1.309378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.636052"
                                 y3="0.781403"
                                 z3="0.036176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.315778"
                                 y3="-2.771517"
                                 z3="-0.677087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.896523"
                                 y3="2.776998"
                                 z3="-0.355117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.115715"
                                 y3="-0.1499"
                                 z3="2.196878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.105893"
                                 y3="0.971444"
                                 z3="-1.091437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.257322"
                                 y3="-2.358089"
                                 z3="0.516269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.678636"
                                 y3="-3.781899"
                                 z3="-0.16202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.897621"
                                 y3="-3.869325"
                                 z3="0.817385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.730851"
                                 y3="5.412918"
                                 z3="-1.491129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.151627"
                                 y3="5.010238"
                                 z3="1.937715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 O 15 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.97648299999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-11,13-14,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,19,20,21,7,8,9,10,11,16,12,13,17,14,15,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5;s6;s7s19s20;s8s19s21;s9s20s21;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.833567 0.000000 6.738386 8.004003 0.000000 1.752896 5.916535 5.750619 0.000000 6.104030 1.773967 6.451133 4.863846 0.000000 6.172443 6.350052 1.719779 4.946773 4.762170 0.000000 3.564634 3.327940 7.026693 2.980869 3.051141 5.700185 0.000000 3.434540 6.968229 3.351643 2.842251 5.661987 3.203475 4.730340 0.000000 5.905858 4.521978 4.386121 4.285816 2.748029 2.784815 4.347923 4.337104 0.000000 1.671324 7.682112 5.903023 2.653582 6.803340 5.724099 4.645555 2.598001 6.229084 0.000000 1.695854 8.159198 7.800173 2.733357 7.405036 7.381804 4.882235 4.564764 6.989779 2.661635 0.000000 6.047845 1.673066 8.672484 5.354336 2.709486 7.096547 2.533041 7.000445 5.172986 7.172551 7.210954 0.000000 8.147205 1.707291 8.990202 7.054565 2.635614 7.277564 4.680526 8.252545 5.065314 9.099733 9.315033 2.638883 0.000000 7.646842 8.562767 1.695170 6.900432 7.202131 2.799235 7.818916 4.297139 5.571617 6.630386 8.856819 9.365367 9.653748 0.000000 8.173027 8.805765 1.700177 6.994289 7.166484 2.602748 8.232889 4.881957 4.820130 7.452599 9.119584 9.626207 9.537760 2.582138 0.000000 1.603597 6.113977 7.663400 2.703604 5.798367 6.869400 2.852833 4.496644 6.327669 2.849485 2.796323 5.126624 7.505693 8.401985 9.132832 0.000000 7.477821 1.588312 8.155586 6.760706 2.801838 6.591183 4.146447 7.341346 5.342096 8.093738 8.964328 2.833627 2.793284 8.398400 9.021500 6.660557 0.000000 5.936760 8.623075 1.590444 5.161702 7.086981 2.786470 7.023941 2.597358 5.018833 4.917068 6.784150 9.011239 9.706549 2.734492 2.845387 7.091652 8.896886 0.000000 2.647327 4.945105 4.895770 1.489995 3.809762 3.866890 2.439177 2.359361 3.382431 3.065282 4.052323 4.730635 6.222338 5.877617 6.202485 3.115087 5.592352 4.656131 0.000000 4.971084 2.776934 5.370090 3.812634 1.477142 3.786840 2.450811 4.268508 2.451645 5.460525 6.401445 3.320098 4.034762 6.098360 6.347374 4.814925 3.374901 5.861114 2.534233 0.000000 4.960636 5.257544 2.862793 3.796303 3.774949 1.492699 4.258290 2.513910 2.426922 4.708858 6.320825 5.819947 6.392678 3.736240 4.057927 5.477322 5.545319 3.389519 2.519560 2.540368 0.000000 3.646756 3.527507 5.749156 2.440247 2.472951 4.365005 1.477145 3.794629 2.943877 4.447555 4.958659 3.311063 4.730445 6.698261 6.850320 3.571912 4.412045 5.830238 1.528097 1.544570 3.003747 0.000000 3.656375 5.762450 3.415949 2.428297 4.319178 2.549736 3.860113 1.475028 2.908424 3.474789 4.864068 5.896811 6.919094 4.570339 4.705581 4.480152 6.302996 3.212530 1.535784 3.025969 1.547848 2.637174 0.000000 5.558060 3.996822 4.068664 4.202239 2.382762 2.384490 3.820190 3.852953 1.463466 5.717203 6.908842 4.777109 4.948754 4.906632 4.865788 5.790930 4.454250 4.795465 2.911630 1.544747 1.538341 2.548316 2.548721 0.000000 2.535701 5.100733 5.123028 2.152984 4.232173 4.233309 2.519272 2.420881 4.202808 2.682462 4.173897 4.874050 6.570406 5.818186 6.596615 2.714432 5.470752 4.866734 1.113690 2.850835 2.820514 2.131425 2.132483 3.390494 0.000000 5.109085 2.817394 5.602174 4.281150 2.135527 4.139306 2.590736 4.444980 3.422822 5.455807 6.681040 3.417026 4.341173 6.043022 6.723591 4.743698 2.897755 6.116541 2.904161 1.109707 2.839878 2.190015 3.469886 2.202088 2.780111 0.000000 5.043814 5.341857 3.143572 4.214760 4.123678 2.122606 4.354436 2.660209 3.393816 4.614644 6.549989 5.930200 6.659811 3.519077 4.528836 5.387360 5.334293 3.670850 2.833588 2.789938 1.108783 3.378536 2.182391 2.179692 2.683583 2.635367 0.000000 4.042211 3.779377 6.091363 2.571644 2.591380 4.681251 2.117312 4.305848 2.711632 5.006369 5.053818 3.478389 4.624871 7.234852 6.998505 4.130790 4.950708 6.149916 2.168709 2.178868 3.526649 1.104482 3.031532 2.889093 3.047726 3.086921 4.152338 0.000000 4.072829 6.161629 3.535775 2.577904 4.579778 2.723314 4.369696 2.139210 2.646693 4.048886 4.971003 6.272910 7.102849 4.973570 4.518801 5.060498 6.898401 3.266929 2.183407 3.526360 2.184810 3.031509 1.105255 2.870844 3.056598 4.214217 3.090655 3.022042 0.000000 6.559393 4.055761 4.234294 5.281870 2.625448 2.574597 4.605579 4.664129 2.129175 6.623246 7.967818 5.163737 4.904282 4.784974 4.845397 6.693841 4.221600 5.258042 3.932927 2.169036 2.170380 3.496942 3.502162 1.107220 4.245910 2.495022 2.498215 3.870211 3.855171 0.000000 2.766273 4.291461 7.269737 2.643278 4.043939 6.118106 1.014187 4.585726 5.045346 3.971899 4.074438 3.341274 5.652738 8.053990 8.587977 1.854569 4.995023 7.057015 2.463926 3.279137 4.656922 2.104770 3.993603 4.514104 2.344434 3.310725 4.678739 2.715173 4.544931 5.361804 0.000000 4.327703 7.722840 2.667309 3.693427 6.309033 3.003985 5.684715 1.020938 4.624868 3.337860 5.269790 7.875189 8.934780 3.702425 4.159980 5.485378 8.068038 1.622940 3.280734 4.963968 2.818491 4.638982 2.072197 4.264332 3.417938 5.181615 3.036327 5.052420 2.411459 4.967871 5.588108 0.000000 6.416669 3.972404 5.329589 4.797478 2.257433 3.691997 4.368911 5.226134 0.994418 6.928135 7.477556 4.703992 4.250381 6.439492 5.657471 6.661791 4.942947 6.012472 3.947099 2.532706 3.277381 3.130038 3.765305 1.988509 4.756757 3.551966 4.130919 2.738095 3.519565 2.409711 5.187263 5.583678 0.000000 2.291917 7.419836 4.849127 2.544934 6.361517 4.728742 4.641695 1.558623 5.489849 1.055442 3.375223 7.125438 8.805148 5.627193 6.399400 3.481760 7.809073 3.889365 2.626905 4.966530 3.826250 4.132881 2.620149 4.977541 2.365825 5.018667 3.784766 4.695207 3.233275 5.854704 4.169647 2.294508 6.271812 0.000000 2.290655 8.247068 8.679146 3.297498 7.654509 8.147493 4.985362 5.447637 7.495962 3.515278 0.992080 7.129992 9.338819 9.742333 9.978327 2.871947 9.115326 7.723548 4.618953 6.782518 7.017159 5.283804 5.604845 7.448370 4.743269 7.064167 7.248995 5.308010 5.695603 8.508364 4.138937 6.198662 7.877958 4.277752 0.000000 5.002252 2.295170 8.089114 4.386947 2.755498 6.600908 1.513727 6.133768 4.852919 6.147965 6.191158 1.049132 3.502834 8.826333 9.155025 4.095201 3.322912 8.281565 3.833856 2.898491 5.236616 2.520501 5.119480 4.405416 3.947248 3.005372 5.337629 2.819591 5.541373 4.969355 2.294309 7.048962 4.563005 6.146605 6.141898 0.000000 9.000273 2.285512 9.425966 7.925102 3.294294 7.719107 5.510985 8.930021 5.662413 9.876036 10.226881 3.431083 0.991161 9.967614 9.902665 8.329433 2.837360 10.261056 6.999288 4.668649 6.926670 5.547211 7.611278 5.466017 7.283734 4.848090 7.123222 5.516255 7.832824 5.230129 6.484208 9.576469 4.845216 9.546355 10.271192 4.332056 0.000000 8.540942 8.857726 2.301317 7.707796 7.510184 3.214064 8.451413 5.207165 5.887731 7.585872 9.771340 9.803000 9.845082 0.992858 2.552388 9.244784 8.627238 3.561464 6.625434 6.543124 4.312737 7.302536 5.320492 5.270029 6.605686 6.493397 4.134609 7.801680 5.658501 4.960139 8.770951 4.625628 6.685392 6.578794 10.642028 9.349778 10.075599 0.000000 8.199167 8.708498 2.324951 6.877891 7.002334 2.788885 8.178931 5.089575 4.466739 7.637717 9.046272 9.495982 9.304168 3.505607 0.990258 9.194205 9.082108 3.245549 6.191810 6.308489 4.197448 6.739981 4.720453 4.808294 6.740757 6.836560 4.873296 6.731625 4.316635 4.868512 8.572105 4.419915 5.255821 6.604096 9.868504 9.051755 9.702280 3.500661 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1926780 0.1327081 0.0854156</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= 272 274 274 274 275 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 17391 NPrTT= 86451 LenC2= 13915 LenP2D= 41394.</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= 294 RedAO= T EigKep= 1.10D-03 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 267 269 269 270 271 MxSgAt= 39 MxSgA2= 39.</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">-2386.71834722535</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2386.61896445620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.099382769145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.49532858300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.876364126800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.65665544472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.161326861720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84170130421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.185045859484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84776743040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006066126196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84856162260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000794192196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84877476042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213137821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84878651990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011759484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84893883967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000152319765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84894013236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001292688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84893979889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000333468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84894078026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000981375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84894082481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84894082686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84894082708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84894082702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.84894082705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000029</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">-2387.84894083</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">2.381710457344e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.199607684196e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.050974484356e+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=      281464 IEndB=      281464 NGot=   402653184 MDV=   402475091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475091 LenY=   402388214</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">1.00820751e+00 9.14067762e-01 9.76072915e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 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">-0.024021877 -0.026752702 0.071568480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031932243 0.002638126 0.069558361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052341809 0.033924159 0.060240184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013089795 -0.020676912 0.011389788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010084423 0.022076092 0.010486054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013855177 -0.012681328 0.015965532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044216763 -0.012909364 -0.018101148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006729540 0.040612656 -0.024702621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000804929 -0.001085614 0.023908124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022937539 0.033755140 0.037188301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033533546 -0.028636401 -0.005732469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023105253 -0.031478569 0.042340274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.042557272 -0.015267730 -0.002581799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032585049 0.034416032 -0.008559043</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019939854 0.021781437 0.034265638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002115566 0.031122163 -0.126292486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019697541 -0.030134008 -0.123818427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.077098811 -0.032040751 -0.097646900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024799511 -0.006647124 0.015498101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005640678 0.027589631 0.001087989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013678332 -0.023287640 0.006029905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001972161 0.019772606 0.001731911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016761567 -0.009277476 0.005699727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005484190 -0.003490576 -0.018645071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002794088 0.004486882 0.003378687</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005093231 -0.000196686 0.004712830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002117574 -0.002408185 0.005473830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002502213 0.008965857 -0.012441925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007004391 -0.007897404 -0.012336079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004584155 -0.002184045 -0.007246490</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005208073 0.001159314 0.015840163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368136 -0.003975562 0.030445392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160063 0.001290364 -0.001331542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003108933 -0.018318711 -0.005006232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003234952 0.002497689 0.008233947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019296310 0.005084378 -0.005213966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004338757 0.002977611 0.008277775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005103288 -0.007768828 -0.011069310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001410836 0.002965479 -0.002595484</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.126292486</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.029054243</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">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">-2387.98709888473</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98715419380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055309076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98714483251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009361286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98715655286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011720346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98726700339</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110450526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98726767161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000668220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98726756571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000105894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98726817286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000607148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98726825933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98726826084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98726826097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98726826102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98726826113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</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">-2387.98726826</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.379022280999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.169124337957e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.899820530630e+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=      281464 IEndB=      281464 NGot=   402653184 MDV=   402475091</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475091 LenY=   402388214</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">
                  <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="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-76.588445 -76.555984 -76.532792 -18.853314 -18.850529 -18.849556 -18.833580 -18.824937 -18.814011 -18.811496 -18.809623 -18.809577 -18.808018 -18.802468 -18.792882 -18.781882 -18.781460 -18.757774 -10.024286 -10.014698 -10.011433 -10.005203 -10.003377 -10.002441 -6.556117 -6.524704 -6.501127 -4.772718 -4.772535 -4.771845 -4.741444 -4.740930 -4.740253 -4.717715 -4.717353 -4.716845 -1.051147 -1.026423 -1.004443 -0.997609 -0.993106 -0.986165 -0.976364 -0.969120 -0.965231 -0.950737 -0.947316 -0.944260 -0.932345 -0.910964 -0.888196 -0.796421 -0.728012 -0.716181 -0.657281 -0.632831 -0.622152 -0.600556 -0.584047 -0.570269 -0.561652 -0.542832 -0.535751 -0.521585 -0.520116 -0.515284 -0.495055 -0.482970 -0.482039 -0.473030 -0.453458 -0.437076 -0.435506 -0.430987 -0.424135 -0.421864 -0.410320 -0.403315 -0.394412 -0.385696 -0.380899 -0.377424 -0.371354 -0.361212 -0.352581 -0.351155 -0.345587 -0.343394 -0.336257 -0.331481 -0.324848 -0.323406 -0.321339 -0.313055 -0.306985 -0.304698 -0.303290 -0.299385 -0.293691 -0.288913 -0.280877 -0.279870 -0.275390 -0.271862 -0.263469 -0.254850 -0.250462 -0.244688 -0.116498 -0.086139 -0.068522 -0.048840 -0.031606 -0.021064 -0.010327 -0.004950 0.006168 0.008889 0.019896 0.021783 0.032183 0.038082 0.040752 0.041541 0.051805 0.059511 0.072850 0.074026 0.079355 0.085696 0.092341 0.098401 0.116049 0.120338 0.125645 0.136846 0.141616 0.151203 0.154171 0.165410 0.174855 0.191105 0.199221 0.201894 0.213563 0.223647 0.248459 0.268636 0.292278 0.297577 0.313045 0.321758 0.333414 0.335955 0.345791 0.350702 0.355215 0.364050 0.378542 0.389876 0.392166 0.401634 0.410113 0.415450 0.418410 0.426257 0.434572 0.440720 0.446353 0.454446 0.457358 0.465657 0.474433 0.476112 0.496571 0.538559 0.560248 0.572977 0.580817 0.587308 0.589446 0.598867 0.603194 0.606237 0.613563 0.619310 0.632925 0.646362 0.653449 0.667069 0.675185 0.678343 0.683118 0.700386 0.705201 0.718627 0.720468 0.731536 0.733290 0.747848 0.754947 0.756505 0.777000 0.783099 0.788423 0.790389 0.793340 0.799897 0.817822 0.828805 0.833242 0.834328 0.847805 0.866710 0.878605 0.885278 0.891616 0.918345 0.922386 0.931301 0.940143 0.951365 0.957605 0.960690 0.975826 0.990176 0.991749 1.027864 1.049486 1.069576 1.075279 1.079391 1.090674 1.142202 1.161609 1.193939 1.209122 1.255978 1.285645 1.303771 1.333187 1.354932 1.371224 1.416437 1.417688 1.427281 1.468781 1.519623 1.546696 1.591737 1.603543 1.640084 1.678254 1.705579 1.722674 1.755769 1.799377 1.832440 4.538585 4.560014 4.591970 4.597699 4.624308 4.624548 4.636660 4.645296 4.672383 6.086910 6.118780 6.144207 22.367307 22.512071 22.514416 22.580566 22.608827 22.624592 41.324813 41.371044 41.391219 41.397146 41.414759 41.437702 41.447348 41.463876 41.471482 41.483847 41.490165 41.511862 41.524395 41.559096 41.567629 166.420128 166.459197 166.483199</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">106.134016 106.133718 106.133816 29.117479 29.116964 29.117167 29.117174 29.116830 29.117629 29.117763 29.118156 29.117549 29.117865 29.116216 29.118001 29.118957 29.116260 29.118904 15.958618 15.956922 15.958417 15.958167 15.957903 15.957917 15.611513 15.609978 15.610538 14.678012 14.678109 14.676959 14.675880 14.678786 14.674185 14.677431 14.678997 14.674165 2.499451 2.423198 2.414181 2.565035 2.770957 2.592325 2.517302 2.576158 2.682244 2.735989 2.766761 2.836387 2.759706 2.851536 2.873744 1.790923 1.892097 1.878785 2.224294 2.004218 2.092491 2.014077 2.073865 1.465215 1.923978 1.721493 1.863494 1.593441 1.686813 1.781387 1.851218 1.936099 1.716644 1.954469 2.220942 2.181904 2.007283 1.848160 1.693746 1.766049 1.976575 2.186960 2.174352 2.047709 2.363781 2.104442 2.197654 2.305784 2.237722 2.034697 2.279233 2.255944 2.329649 2.344337 2.256684 2.171287 2.200697 2.326525 2.317127 2.332015 2.295985 2.385234 2.398399 2.294681 2.316212 2.314895 2.324878 2.345375 2.458294 2.322483 2.312236 2.414274 3.375078 3.327313 3.316992 2.531653 2.702572 2.643751 2.384437 2.639306 2.441068 2.343061 2.413499 2.572255 2.174986 1.942912 2.191531 2.160269 1.924880 1.995885 2.346455 2.335735 1.751813 1.990180 2.090783 2.203738 1.937543 2.050299 2.176662 2.107017 2.016493 1.772943 1.918195 2.233143 2.220694 2.479886 2.307676 2.386347 2.398105 2.338174 2.283021 1.885662 1.943105 1.710778 2.003422 2.022877 2.139463 1.994259 2.162891 2.063784 2.475063 2.175159 2.395747 2.491097 2.316909 2.358662 2.364766 2.483482 2.427127 2.140266 2.380216 2.475343 2.588778 2.440287 2.412913 2.712760 2.449769 2.427318 2.454803 2.533128 2.532058 2.508509 2.564926 2.519961 2.510862 2.476636 2.530682 2.443913 2.288242 2.441133 2.390021 2.308748 2.347530 2.479243 2.597429 2.566481 2.511169 2.647648 2.475659 2.584545 2.580563 2.643914 2.683249 2.643451 2.766763 2.720741 2.937900 2.673622 2.878879 3.061667 2.757736 2.836596 3.023659 2.879899 2.762650 2.910492 3.005858 2.791214 2.826011 2.710276 2.782989 3.027532 2.829211 2.819287 2.879843 2.744508 2.970299 2.890701 2.984943 2.985283 2.991135 2.965301 2.864474 2.904633 2.960809 2.999903 2.988909 3.434251 3.278276 3.191680 3.409498 3.268380 3.741106 4.238302 3.764826 3.732952 3.698511 4.598891 4.494201 4.040335 4.691809 4.587885 4.549552 4.784919 4.812219 4.632074 4.908695 4.831777 5.100315 5.141867 5.345437 5.379938 11.467176 11.456194 11.467557 11.478794 11.517441 11.515757 11.502427 11.501430 11.497563 25.354854 25.379689 25.373604 57.422455 57.413780 57.412156 57.365980 57.389181 57.390437 105.858158 105.856309 105.856107 105.853109 105.849703 105.851957 105.848819 105.850266 105.847848 105.845887 105.846836 105.845984 105.842738 105.841949 105.840268 431.332705 431.340472 431.344713</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.379022280999D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT30735.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 06:44:14 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">P P P O O O O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.446111 1.447585 1.489269 -0.475843 -0.499530 -0.502205 -0.520126 -0.557632 -0.450198 -0.651652 -0.674707 -0.656150 -0.676671 -0.666750 -0.698376 -0.660021 -0.665565 -0.625480 -0.187278 -0.209875 -0.165011 -0.111109 -0.117721 -0.135293 0.298087 0.288079 0.288700 0.305847 0.323649 0.257273 0.407184 0.452679 0.382632 0.422740 0.406812 0.438406 0.408796 0.427969 0.415376</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="103">-18.84956 -18.83358 -18.82494 -18.81401 -18.81150 -18.80962 -18.80958 -18.80802 -18.80247 -18.79288 -18.78188 -18.78146 -18.75777 -10.02429 -10.01470 -10.01143 -10.00520 -10.00338 -10.00244 -6.55612 -6.52470 -6.50113 -4.77272 -4.77253 -4.77185 -4.74144 -4.74093 -4.74025 -4.71771 -4.71735 -4.71685 -1.05115 -1.02642 -1.00444 -0.99761 -0.99311 -0.98616 -0.97636 -0.96912 -0.96523 -0.95074 -0.94732 -0.94426 -0.93235 -0.91096 -0.88820 -0.79642 -0.72801 -0.71618 -0.65728 -0.63283 -0.62215 -0.60056 -0.58405 -0.57027 -0.56165 -0.54283 -0.53575 -0.52158 -0.52012 -0.51528 -0.49505 -0.48297 -0.48204 -0.47303 -0.45346 -0.43708 -0.43551 -0.43099 -0.42413 -0.42186 -0.41032 -0.40332 -0.39441 -0.38570 -0.38090 -0.37742 -0.37135 -0.36121 -0.35258 -0.35116 -0.34559 -0.34339 -0.33626 -0.33148 -0.32485 -0.32341 -0.32134 -0.31305 -0.30699 -0.30470 -0.30329 -0.29939 -0.29369 -0.28891 -0.28088 -0.27987 -0.27539 -0.27186 -0.26347 -0.25485 -0.25046 -0.24469</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.11650 -0.08614 -0.06852 -0.04884 -0.03161 -0.02106 -0.01033 -0.00495 0.00617 0.00889 0.01990 0.02178 0.03218 0.03808 0.04075 0.04154 0.05181 0.05951 0.07285 0.07403 0.07935 0.08570 0.09234 0.09840 0.11605 0.12034 0.12565 0.13685 0.14162 0.15120 0.15417 0.16541 0.17486 0.19111 0.19922 0.20189 0.21356 0.22365 0.24846 0.26864 0.29228 0.29758 0.31305 0.32176 0.33341 0.33595 0.34579 0.35070 0.35522 0.36405 0.37854 0.38988 0.39217 0.40163 0.41011 0.41545 0.41841 0.42626 0.43457 0.44072 0.44635 0.45445 0.45736 0.46566 0.47443 0.47611 0.49657 0.53856 0.56025 0.57298 0.58082 0.58731 0.58945 0.59887 0.60319 0.60624 0.61356 0.61931 0.63293 0.64636 0.65345 0.66707 0.67519 0.67834 0.68312 0.70039 0.70520 0.71863 0.72047 0.73154 0.73329 0.74785 0.75495 0.75651 0.77700 0.78310 0.78842 0.79039 0.79334 0.79990 0.81782 0.82881 0.83324 0.83433 0.84781 0.86671 0.87860 0.88528 0.89162 0.91834 0.92239 0.93130 0.94014 0.95137 0.95760 0.96069 0.97583 0.99018 0.99175 1.02786 1.04949 1.06958 1.07528 1.07939 1.09067 1.14220 1.16161 1.19394 1.20912 1.25598 1.28564 1.30377 1.33319 1.35493 1.37122 1.41644 1.41769 1.42728 1.46878 1.51962 1.54670 1.59174 1.60354 1.64008 1.67825 1.70558 1.72267 1.75577 1.79938 1.83244 4.53858 4.56001 4.59197 4.59770 4.62431 4.62455 4.63666 4.64530 4.67238 6.08691 6.11878 6.14421 22.36731 22.51207 22.51442 22.58057 22.60883 22.62459 41.32481 41.37104 41.39122 41.39715 41.41476 41.43770 41.44735 41.46388 41.47148 41.48385 41.49016 41.51186 41.52440 41.55910 41.56763 166.42013 166.45920 166.48320</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.391461 1.358007 1.450736 -0.478844 -0.536281 -0.539535 -0.589600 -0.578679 -0.460205 -0.670072 -0.629048 -0.672899 -0.649557 -0.640782 -0.679489 -0.639652 -0.599901 -0.632627 -0.288696 -0.173690 -0.035981 0.008510 -0.067581 -0.124876 0.299090 0.281895 0.262369 0.281259 0.298065 0.259488 0.428401 0.427462 0.383745 0.452655 0.410769 0.448872 0.401749 0.421429 0.422036</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.10473741e+00 2.15578441e+00 1.28233590e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8080 5.4795 3.2594</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9665</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.1524 -170.7293 -171.1000</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">28.5237 -3.1275 -3.1926</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1748 -2.4021 -2.7727 28.5237 -3.1275 -3.1926</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">96.8135 142.8718 74.3190 34.9276 -62.4803 76.9485 11.4040 54.8002 53.8652 -12.7678</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5248.0771 -8160.7726 -788.4655 551.5145 -221.9176 986.2204 5.4404 -235.1982 25.1721 -1921.9910 -1235.1329 -1439.3638 -222.4990 -172.6173 257.5158</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2387.9872683</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.187E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.246E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8473454,-1.7858926,-2.0614528,21.2066785,-2.3252546,-2.3735967</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H15O15P3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.1047374 2.1557844 1.2823359</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.58940399"
                        y3="-1.20131477"
                        z3="-0.54534469">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000137448 -0.000287497 -0.000077350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000061569 -0.000114147 -0.000178145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016281 -0.000129291 -0.000126560</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000097772 0.000090139 0.000000453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006997 0.000145442 0.000071142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005131 0.000004634 0.000066080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000166244 0.000070409 -0.000005176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000043933 -0.000210127 0.000082897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000003142 -0.000013662 -0.000053084</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000059653 0.000170732 -0.000043609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000050861 0.000007195 0.000057545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000051305 0.000055255 -0.000035136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000006140 -0.000015588 0.000032235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000025332 -0.000030495 0.000007038</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000026619 0.000121680 0.000034371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000093719 0.000127089 0.000077514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000041720 -0.000053751 0.000122860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000086092 0.000040137 0.000047726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000134638 -0.000084142 -0.000002099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000084918 -0.000095132 0.000025932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000080094 0.000077809 -0.000056033</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000135619 0.000007344 -0.000064962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000005383 0.000140256 -0.000082249</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000029152 0.000013767 0.000075089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000017097 0.000030501 0.000003639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000020577 0.000012660 0.000001301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000024224 0.000009669 -0.000002142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000024019 0.000005237 0.000014709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004913 0.000000375 0.000016467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002513 -0.000003650 0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000134603 -0.000048328 0.000039543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000052307 0.000030958 -0.000056733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002864 0.000010503 0.000004262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000037628 -0.000023883 0.000003622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000023008 0.000009906 -0.000026384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000039524 -0.000047166 0.000039347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006787 0.000018175 0.000004599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000015531 0.000005440 -0.000020839</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000029391 -0.000048455 0.000002095</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="2.91380532"
                        y3="-3.26096751"
                        z3="-0.14070675"/>
                  <atom elementType="P"
                        id="a3"
                        x3="0.27988925"
                        y3="4.29711265"
                        z3="-0.09622869"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.38377906"
                        y3="-0.74555631"
                        z3="0.6426772"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.37290599"
                        y3="-1.76089079"
                        z3="0.63656831"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.04680867"
                        y3="2.79614163"
                        z3="0.24518134"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.35920769"
                        y3="-2.69589957"
                        z3="-0.34871118"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.88060891"
                        y3="1.77789874"
                        z3="-0.5645457"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.5201008"
                        y3="0.55988764"
                        z3="1.83589036"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.81474911"
                        y3="0.23840878"
                        z3="-1.36372109"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.01806355"
                        y3="-1.41082698"
                        z3="0.34401359"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.59053351"
                        y3="-4.27524014"
                        z3="-0.00159708"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.94750515"
                        y3="-3.82390629"
                        z3="1.09598466"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.86472555"
                        y3="4.93179282"
                        z3="-1.55525161"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.13519529"
                        y3="5.28916462"
                        z3="0.98769312"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-3.0404967"
                        y3="-2.50321697"
                        z3="-1.30381345"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.59607634"
                        y3="-3.01004862"
                        z3="-1.55289632"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-1.30904144"
                        y3="4.25666658"
                        z3="-0.03986781"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.11553512"
                        y3="-0.39541147"
                        z3="-0.05663788"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.35390176"
                        y3="-0.96444561"
                        z3="-0.07705173"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.58824381"
                        y3="1.45362602"
                        z3="-0.21906133"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.05942606"
                        y3="-1.42524133"
                        z3="0.34231514"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.84711428"
                        y3="1.08909338"
                        z3="0.23115844"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.62502084"
                        y3="0.48663635"
                        z3="0.37802968"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.23794216"
                        y3="-0.47877074"
                        z3="-1.16043733"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.47899822"
                        y3="-1.06787841"
                        z3="-1.17482316"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.644004"
                        y3="1.42712668"
                        z3="-1.32612424"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.08645587"
                        y3="-1.58739078"
                        z3="1.43449539"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.96548011"
                        y3="1.30127689"
                        z3="1.30937797"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.63605212"
                        y3="0.78140314"
                        z3="0.0361763"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.31577773"
                        y3="-2.77151705"
                        z3="-0.67708685"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.89652255"
                        y3="2.7769983"
                        z3="-0.35511674"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.11571538"
                        y3="-0.14990019"
                        z3="2.19687808"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.10589306"
                        y3="0.97144441"
                        z3="-1.09143684"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.25732231"
                        y3="-2.35808886"
                        z3="0.51626928"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.67863632"
                        y3="-3.78189914"
                        z3="-0.16201997"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.89762127"
                        y3="-3.86932453"
                        z3="0.81738526"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.73085134"
                        y3="5.41291782"
                        z3="-1.49112942"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.15162676"
                        y3="5.0102376"
                        z3="1.93771475"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.97648299999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-11,13-14,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,19,20,21,7,8,9,10,11,16,12,13,17,14,15,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5;s6;s7s19s20;s8s19s21;s9s20s21;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000195079</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H15O15P3)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="P"
                        id="a1"
                        x3="-3.5894"
                        y3="-1.20132"
                        z3="-0.54535"/>
                  <atom elementType="P"
                        id="a2"
                        x3="2.91381"
                        y3="-3.26097"
                        z3="-0.14071"/>
                  <atom elementType="P"
                        id="a3"
                        x3="0.27989"
                        y3="4.29711"
                        z3="-0.09623"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.38378"
                        y3="-0.74556"
                        z3="0.64268"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.37291"
                        y3="-1.76089"
                        z3="0.63657"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.04681"
                        y3="2.79614"
                        z3="0.24518"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-0.35921"
                        y3="-2.6959"
                        z3="-0.34871"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-1.88061"
                        y3="1.7779"
                        z3="-0.56455"/>
                  <atom elementType="O"
                        id="a9"
                        x3="1.5201"
                        y3="0.55989"
                        z3="1.83589"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-3.81475"
                        y3="0.23841"
                        z3="-1.36372"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-5.01806"
                        y3="-1.41083"
                        z3="0.34401"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.59053"
                        y3="-4.27524"
                        z3="-0.0016"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.94751"
                        y3="-3.82391"
                        z3="1.09598"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.86473"
                        y3="4.93179"
                        z3="-1.55525"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.13519"
                        y3="5.28917"
                        z3="0.98769"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-3.0405"
                        y3="-2.50322"
                        z3="-1.30381"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.59608"
                        y3="-3.01005"
                        z3="-1.5529"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-1.30904"
                        y3="4.25667"
                        z3="-0.03987"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.11553"
                        y3="-0.39541"
                        z3="-0.05664"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.3539"
                        y3="-0.96445"
                        z3="-0.07705"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.58824"
                        y3="1.45363"
                        z3="-0.21906"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.05943"
                        y3="-1.42524"
                        z3="0.34232"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.84711"
                        y3="1.08909"
                        z3="0.23116"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.62502"
                        y3="0.48664"
                        z3="0.37803"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.23794"
                        y3="-0.47877"
                        z3="-1.16044"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.4790"
                        y3="-1.06788"
                        z3="-1.17482"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.6440"
                        y3="1.42713"
                        z3="-1.32612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.08646"
                        y3="-1.58739"
                        z3="1.4345"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.96548"
                        y3="1.30128"
                        z3="1.30938"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.63605"
                        y3="0.7814"
                        z3="0.03618"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.31578"
                        y3="-2.77152"
                        z3="-0.67709"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.89652"
                        y3="2.7770"
                        z3="-0.35512"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.11572"
                        y3="-0.1499"
                        z3="2.19688"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.10589"
                        y3="0.97144"
                        z3="-1.09144"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.25732"
                        y3="-2.35809"
                        z3="0.51627"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.67864"
                        y3="-3.7819"
                        z3="-0.16202"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.89762"
                        y3="-3.86933"
                        z3="0.81739"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.73085"
                        y3="5.41292"
                        z3="-1.49113"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.15163"
                        y3="5.01024"
                        z3="1.93772"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
               </bondArray>
               <formula concise="C 6 H 15 O 15 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.97648299999986</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/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-11,13-14,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,19,20,21,7,8,9,10,11,16,12,13,17,14,15,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5;s6;s7s19s20;s8s19s21;s9s20s21;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31421.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=000195079-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">000195079</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 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="39">30.9737634 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 1 1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000484 0.000114 0.130134 0.027591</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">-1.994811e-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">3024.4132789909</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">672</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">108</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">108</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="P"
                                 id="a1"
                                 x3="-3.589404"
                                 y3="-1.201315"
                                 z3="-0.545345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="2.913805"
                                 y3="-3.260968"
                                 z3="-0.140707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="0.279889"
                                 y3="4.297113"
                                 z3="-0.096229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.383779"
                                 y3="-0.745556"
                                 z3="0.642677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.372906"
                                 y3="-1.760891"
                                 z3="0.636568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.046809"
                                 y3="2.796142"
                                 z3="0.245181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-0.359208"
                                 y3="-2.6959"
                                 z3="-0.348711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-1.880609"
                                 y3="1.777899"
                                 z3="-0.564546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.520101"
                                 y3="0.559888"
                                 z3="1.83589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.814749"
                                 y3="0.238409"
                                 z3="-1.363721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-5.018064"
                                 y3="-1.410827"
                                 z3="0.344014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="1.590534"
                                 y3="-4.27524"
                                 z3="-0.001597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="3.947505"
                                 y3="-3.823906"
                                 z3="1.095985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="0.864726"
                                 y3="4.931793"
                                 z3="-1.555252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="1.135195"
                                 y3="5.289165"
                                 z3="0.987693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-3.040497"
                                 y3="-2.503217"
                                 z3="-1.303813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.596076"
                                 y3="-3.010049"
                                 z3="-1.552896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-1.309041"
                                 y3="4.256667"
                                 z3="-0.039868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.115535"
                                 y3="-0.395411"
                                 z3="-0.056638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.353902"
                                 y3="-0.964446"
                                 z3="-0.077052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.588244"
                                 y3="1.453626"
                                 z3="-0.219061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.059426"
                                 y3="-1.425241"
                                 z3="0.342315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.847114"
                                 y3="1.089093"
                                 z3="0.231158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="1.625021"
                                 y3="0.486636"
                                 z3="0.37803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.237942"
                                 y3="-0.478771"
                                 z3="-1.160437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.478998"
                                 y3="-1.067878"
                                 z3="-1.174823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.644004"
                                 y3="1.427127"
                                 z3="-1.326124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.086456"
                                 y3="-1.587391"
                                 z3="1.434495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.96548"
                                 y3="1.301277"
                                 z3="1.309378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.636052"
                                 y3="0.781403"
                                 z3="0.036176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.315778"
                                 y3="-2.771517"
                                 z3="-0.677087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.896523"
                                 y3="2.776998"
                                 z3="-0.355117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.115715"
                                 y3="-0.1499"
                                 z3="2.196878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.105893"
                                 y3="0.971444"
                                 z3="-1.091437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.257322"
                                 y3="-2.358089"
                                 z3="0.516269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.678636"
                                 y3="-3.781899"
                                 z3="-0.16202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.897621"
                                 y3="-3.869325"
                                 z3="0.817385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.730851"
                                 y3="5.412918"
                                 z3="-1.491129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.151627"
                                 y3="5.010238"
                                 z3="1.937715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 O 15 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.97648299999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-11,13-14,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,19,20,21,7,8,9,10,11,16,12,13,17,14,15,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5;s6;s7s19s20;s8s19s21;s9s20s21;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 6.833566 0.000000 6.738386 8.004004 0.000000 1.752896 5.916535 5.750619 0.000000 6.104030 1.773967 6.451134 4.863846 0.000000 6.172444 6.350052 1.719779 4.946773 4.762170 0.000000 3.564634 3.327940 7.026694 2.980869 3.051141 5.700186 0.000000 3.434540 6.968230 3.351643 2.842251 5.661987 3.203475 4.730341 0.000000 5.905858 4.521978 4.386121 4.285816 2.748029 2.784815 4.347924 4.337104 0.000000 1.671324 7.682112 5.903022 2.653582 6.803340 5.724099 4.645555 2.598001 6.229084 0.000000 1.695855 8.159199 7.800173 2.733357 7.405037 7.381805 4.882235 4.564765 6.989779 2.661636 0.000000 6.047845 1.673065 8.672484 5.354337 2.709485 7.096547 2.533041 7.000445 5.172986 7.172551 7.210955 0.000000 8.147205 1.707291 8.990202 7.054565 2.635613 7.277564 4.680526 8.252545 5.065313 9.099733 9.315033 2.638883 0.000000 7.646842 8.562768 1.695170 6.900432 7.202132 2.799235 7.818917 4.297140 5.571617 6.630386 8.856820 9.365367 9.653748 0.000000 8.173027 8.805766 1.700177 6.994288 7.166485 2.602749 8.232890 4.881957 4.820130 7.452599 9.119584 9.626208 9.537761 2.582138 0.000000 1.603596 6.113977 7.663401 2.703604 5.798367 6.869400 2.852833 4.496644 6.327669 2.849486 2.796323 5.126625 7.505693 8.401986 9.132832 0.000000 7.477821 1.588311 8.155587 6.760705 2.801837 6.591183 4.146447 7.341346 5.342096 8.093738 8.964329 2.833626 2.793284 8.398401 9.021501 6.660557 0.000000 5.936761 8.623076 1.590444 5.161702 7.086981 2.786470 7.023942 2.597358 5.018833 4.917068 6.784151 9.011239 9.706549 2.734492 2.845386 7.091652 8.896886 0.000000 2.647328 4.945105 4.895769 1.489995 3.809763 3.866890 2.439177 2.359361 3.382430 3.065281 4.052323 4.730635 6.222338 5.877617 6.202485 3.115088 5.592352 4.656131 0.000000 4.971084 2.776934 5.370091 3.812635 1.477142 3.786841 2.450812 4.268509 2.451645 5.460525 6.401445 3.320097 4.034762 6.098361 6.347375 4.814925 3.374900 5.861115 2.534233 0.000000 4.960637 5.257544 2.862794 3.796303 3.774949 1.492699 4.258291 2.513911 2.426922 4.708858 6.320825 5.819947 6.392677 3.736241 4.057927 5.477322 5.545319 3.389519 2.519560 2.540368 0.000000 3.646756 3.527507 5.749156 2.440247 2.472951 4.365005 1.477146 3.794629 2.943877 4.447554 4.958659 3.311063 4.730445 6.698261 6.850320 3.571912 4.412044 5.830238 1.528097 1.544570 3.003747 0.000000 3.656375 5.762450 3.415949 2.428297 4.319178 2.549737 3.860113 1.475029 2.908424 3.474789 4.864068 5.896810 6.919094 4.570339 4.705582 4.480151 6.302995 3.212531 1.535783 3.025969 1.547848 2.637173 0.000000 5.558060 3.996822 4.068665 4.202239 2.382761 2.384491 3.820190 3.852954 1.463465 5.717203 6.908842 4.777109 4.948754 4.906633 4.865789 5.790930 4.454250 4.795466 2.911630 1.544747 1.538341 2.548315 2.548721 0.000000 2.535701 5.100733 5.123028 2.152983 4.232172 4.233309 2.519272 2.420881 4.202807 2.682463 4.173898 4.874050 6.570406 5.818187 6.596615 2.714432 5.470752 4.866734 1.113690 2.850835 2.820515 2.131424 2.132482 3.390494 0.000000 5.109085 2.817394 5.602174 4.281150 2.135527 4.139305 2.590737 4.444980 3.422821 5.455807 6.681040 3.417027 4.341173 6.043021 6.723591 4.743698 2.897755 6.116540 2.904161 1.109706 2.839878 2.190015 3.469885 2.202087 2.780111 0.000000 5.043815 5.341858 3.143571 4.214760 4.123678 2.122605 4.354437 2.660209 3.393815 4.614644 6.549989 5.930201 6.659811 3.519077 4.528836 5.387360 5.334293 3.670849 2.833587 2.789939 1.108783 3.378536 2.182390 2.179692 2.683583 2.635367 0.000000 4.042211 3.779377 6.091364 2.571644 2.591380 4.681252 2.117312 4.305848 2.711632 5.006369 5.053818 3.478389 4.624871 7.234853 6.998506 4.130790 4.950707 6.149917 2.168709 2.178868 3.526649 1.104482 3.031532 2.889093 3.047725 3.086921 4.152338 0.000000 4.072830 6.161629 3.535775 2.577904 4.579778 2.723315 4.369697 2.139210 2.646693 4.048886 4.971003 6.272910 7.102849 4.973571 4.518802 5.060498 6.898401 3.266930 2.183407 3.526361 2.184810 3.031509 1.105256 2.870844 3.056598 4.214217 3.090655 3.022042 0.000000 6.559393 4.055761 4.234295 5.281870 2.625448 2.574597 4.605579 4.664129 2.129175 6.623246 7.967818 5.163736 4.904281 4.784974 4.845397 6.693841 4.221600 5.258042 3.932926 2.169036 2.170380 3.496942 3.502162 1.107220 4.245910 2.495022 2.498215 3.870211 3.855171 0.000000 2.766273 4.291461 7.269737 2.643278 4.043939 6.118106 1.014187 4.585726 5.045347 3.971898 4.074438 3.341275 5.652739 8.053990 8.587977 1.854569 4.995022 7.057015 2.463927 3.279137 4.656922 2.104771 3.993603 4.514104 2.344434 3.310725 4.678740 2.715173 4.544932 5.361804 0.000000 4.327702 7.722840 2.667310 3.693426 6.309033 3.003985 5.684716 1.020937 4.624868 3.337860 5.269789 7.875189 8.934780 3.702426 4.159980 5.485378 8.068038 1.622941 3.280733 4.963969 2.818491 4.638982 2.072197 4.264333 3.417938 5.181615 3.036327 5.052420 2.411460 4.967871 5.588108 0.000000 6.416669 3.972404 5.329589 4.797478 2.257434 3.691997 4.368911 5.226134 0.994418 6.928135 7.477556 4.703992 4.250381 6.439492 5.657471 6.661791 4.942947 6.012472 3.947099 2.532706 3.277381 3.130038 3.765304 1.988509 4.756757 3.551966 4.130919 2.738095 3.519564 2.409711 5.187263 5.583678 0.000000 2.291916 7.419836 4.849127 2.544934 6.361517 4.728742 4.641695 1.558623 5.489849 1.055441 3.375223 7.125438 8.805147 5.627193 6.399400 3.481760 7.809073 3.889366 2.626904 4.966530 3.826250 4.132881 2.620149 4.977541 2.365824 5.018666 3.784766 4.695207 3.233275 5.854704 4.169647 2.294508 6.271811 0.000000 2.290655 8.247068 8.679146 3.297498 7.654508 8.147494 4.985361 5.447637 7.495962 3.515278 0.992079 7.129992 9.338818 9.742333 9.978327 2.871946 9.115325 7.723549 4.618953 6.782518 7.017159 5.283804 5.604845 7.448370 4.743268 7.064166 7.248994 5.308010 5.695603 8.508364 4.138936 6.198661 7.877958 4.277751 0.000000 5.002251 2.295170 8.089114 4.386947 2.755498 6.600908 1.513726 6.133768 4.852919 6.147965 6.191159 1.049132 3.502834 8.826333 9.155025 4.095201 3.322912 8.281565 3.833857 2.898490 5.236616 2.520501 5.119479 4.405416 3.947247 3.005372 5.337630 2.819591 5.541372 4.969355 2.294309 7.048962 4.563005 6.146604 6.141898 0.000000 9.000272 2.285512 9.425967 7.925102 3.294294 7.719108 5.510985 8.930021 5.662413 9.876036 10.226881 3.431082 0.991162 9.967614 9.902666 8.329433 2.837359 10.261057 6.999289 4.668649 6.926670 5.547211 7.611278 5.466017 7.283733 4.848090 7.123222 5.516255 7.832824 5.230129 6.484208 9.576469 4.845217 9.546354 10.271191 4.332056 0.000000 8.540943 8.857726 2.301316 7.707795 7.510184 3.214063 8.451414 5.207165 5.887731 7.585872 9.771341 9.803000 9.845082 0.992857 2.552387 9.244785 8.627239 3.561463 6.625433 6.543124 4.312737 7.302536 5.320492 5.270029 6.605686 6.493396 4.134609 7.801680 5.658501 4.960139 8.770951 4.625629 6.685392 6.578795 10.642028 9.349778 10.075599 0.000000 8.199168 8.708499 2.324952 6.877891 7.002335 2.788885 8.178932 5.089576 4.466739 7.637717 9.046272 9.495982 9.304168 3.505608 0.990259 9.194205 9.082109 3.245549 6.191810 6.308490 4.197448 6.739981 4.720453 4.808294 6.740757 6.836560 4.873296 6.731626 4.316635 4.868512 8.572105 4.419916 5.255821 6.604097 9.868504 9.051756 9.702281 3.500660 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H15O15P3</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="P"
                                 id="a1"
                                 x3="0.001466"
                                 y3="3.770961"
                                 z3="0.090322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="4.015011"
                                 y3="-1.754988"
                                 z3="0.320488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.986216"
                                 y3="-1.66066"
                                 z3="0.131939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.030565"
                                 y3="2.367987"
                                 z3="-0.960051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.434066"
                                 y3="-1.797957"
                                 z3="-0.483083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.314431"
                                 y3="-1.945333"
                                 z3="-0.153958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.442316"
                                 y3="1.175467"
                                 z3="0.201128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.285936"
                                 y3="1.220596"
                                 z3="0.334238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.016921"
                                 y3="-1.849035"
                                 z3="-1.724743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-1.449214"
                                 y3="3.612999"
                                 z3="0.905123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-0.235898"
                                 y3="5.093576"
                                 z3="-0.944218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="4.561906"
                                 y3="-0.20083"
                                 z3="0.02955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="4.895991"
                                 y3="-2.679217"
                                 z3="-0.812877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.428072"
                                 y3="-2.263071"
                                 z3="1.653604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-4.639357"
                                 y3="-2.891779"
                                 z3="-0.841896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="1.397238"
                                 y3="3.741893"
                                 z3="0.879307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="3.968776"
                                 y3="-2.332977"
                                 z3="1.799177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a18"
                                 x3="-4.448452"
                                 y3="-0.154807"
                                 z3="-0.087732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.025909"
                                 y3="1.132817"
                                 z3="-0.128636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.34491"
                                 y3="-1.014935"
                                 z3="0.135434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.193233"
                                 y3="-1.041386"
                                 z3="0.238402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.342951"
                                 y3="0.42073"
                                 z3="-0.434268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.292958"
                                 y3="0.381511"
                                 z3="-0.362641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.061392"
                                 y3="-1.775391"
                                 z3="-0.265232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.047957"
                                 y3="1.387787"
                                 z3="0.95525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.464226"
                                 y3="-0.987722"
                                 z3="1.238371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.168946"
                                 y3="-0.972098"
                                 z3="1.344752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.506461"
                                 y3="0.385414"
                                 z3="-1.526008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.513652"
                                 y3="0.315626"
                                 z3="-1.443633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.095173"
                                 y3="-2.787103"
                                 z3="0.183358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.206639"
                                 y3="2.135358"
                                 z3="0.428374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.235343"
                                 y3="0.898764"
                                 z3="0.140939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.8505"
                                 y3="-2.223859"
                                 z3="-2.034512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.916375"
                                 y3="2.685017"
                                 z3="0.719205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.590146"
                                 y3="5.600614"
                                 z3="-1.155842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.803343"
                                 y3="0.520105"
                                 z3="0.103802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.234342"
                                 y3="-3.532573"
                                 z3="-0.439108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.610066"
                                 y3="-3.238546"
                                 z3="1.686656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.353708"
                                 y3="-2.916655"
                                 z3="-1.789734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a33" order="S"/>
                           <bond atomRefs2="a10 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a24" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a27" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a24 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 15 O 15 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">404.97648299999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-11,13-14,16-17H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,19,20,21,7,8,9,10,11,16,12,13,17,14,15,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5;s6;s7s19s20;s8s19s21;s9s20s21;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1926780 0.1327081 0.0854156</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= 17391 NPrTT= 86451 LenC2= 13915 LenP2D= 41394.</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= 294 RedAO= T EigKep= 1.10D-03 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 269 269 271 272 272 MxSgAt= 39 MxSgA2= 39.</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">-2386.83377483911</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.15294106181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.319166222704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.06258678426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.090354277553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2385.36523944920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.697347335053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2385.36479970751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000439741691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2368.15034745545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">17.214452252060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2382.97143622938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-14.821088773924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2379.21205847756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.759377751815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.52337431289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.311315835330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.66040542275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137031109858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.95814316285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297737740098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.97130194351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013158780666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98562568957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014323746052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98694125943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001315569865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98715018118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208921745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98718095160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030770425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98719866091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017709309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98720367371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005012800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98720425167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000577958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98720435574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000104068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98720435946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98720436147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98720436164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2387.98720436156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000084</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">-2387.98720436</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.379022679032e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.169124418718e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.899821024795e+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=      281944 IEndB=      281944 NGot=   402653184 MDV=   402474611</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474611 LenY=   402387734</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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 402652496 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= 690000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 2.44D+02 2.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 9.97D+01 1.84D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 3.48D-01 6.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 2.96D-04 2.05D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.15D-07 1.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">17 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 8.98D-12 2.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.86D-15 6.13D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 593 with 120 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 187.56 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">215.797 -0.436 206.647 -1.165 -3.402 140.226</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">334.570 -7.216 334.271 2.667 -8.007 297.322</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">PT6201.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Nov  2 07:10:15 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="108">-76.58843 -76.55598 -76.53279 -18.85331 -18.85051 -18.84956 -18.83357 -18.82495 -18.81401 -18.81148 -18.80960 -18.80958 -18.80802 -18.80247 -18.79289 -18.78187 -18.78147 -18.75778 -10.02426 -10.01469 -10.01141 -10.00520 -10.00337 -10.00244 -6.55611 -6.52470 -6.50113 -4.77271 -4.77252 -4.77183 -4.74144 -4.74093 -4.74025 -4.71772 -4.71735 -4.71685 -1.05114 -1.02642 -1.00444 -0.99760 -0.99311 -0.98616 -0.97636 -0.96912 -0.96523 -0.95074 -0.94732 -0.94425 -0.93235 -0.91096 -0.88820 -0.79640 -0.72801 -0.71618 -0.65728 -0.63283 -0.62215 -0.60055 -0.58405 -0.57027 -0.56165 -0.54282 -0.53575 -0.52158 -0.52011 -0.51528 -0.49506 -0.48297 -0.48204 -0.47302 -0.45345 -0.43708 -0.43550 -0.43098 -0.42413 -0.42186 -0.41032 -0.40332 -0.39441 -0.38569 -0.38090 -0.37742 -0.37135 -0.36121 -0.35258 -0.35115 -0.34558 -0.34339 -0.33626 -0.33148 -0.32484 -0.32340 -0.32133 -0.31305 -0.30698 -0.30469 -0.30329 -0.29938 -0.29369 -0.28891 -0.28088 -0.27987 -0.27539 -0.27186 -0.26347 -0.25485 -0.25047 -0.24469</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="186">-0.11649 -0.08613 -0.06853 -0.04884 -0.03159 -0.02105 -0.01032 -0.00495 0.00618 0.00889 0.01990 0.02178 0.03220 0.03808 0.04076 0.04154 0.05180 0.05951 0.07286 0.07403 0.07936 0.08570 0.09235 0.09840 0.11605 0.12034 0.12564 0.13685 0.14162 0.15122 0.15418 0.16542 0.17487 0.19111 0.19924 0.20190 0.21356 0.22363 0.24847 0.26868 0.29229 0.29756 0.31310 0.32177 0.33341 0.33595 0.34583 0.35070 0.35521 0.36405 0.37853 0.38988 0.39221 0.40164 0.41016 0.41547 0.41841 0.42627 0.43455 0.44073 0.44635 0.45444 0.45737 0.46565 0.47447 0.47610 0.49657 0.53854 0.56028 0.57298 0.58081 0.58732 0.58945 0.59887 0.60319 0.60625 0.61357 0.61930 0.63292 0.64636 0.65345 0.66707 0.67518 0.67835 0.68312 0.70040 0.70522 0.71862 0.72049 0.73154 0.73330 0.74786 0.75496 0.75650 0.77701 0.78312 0.78843 0.79039 0.79334 0.79991 0.81783 0.82883 0.83323 0.83435 0.84780 0.86671 0.87862 0.88529 0.89162 0.91835 0.92240 0.93131 0.94014 0.95136 0.95761 0.96067 0.97583 0.99018 0.99174 1.02787 1.04949 1.06958 1.07529 1.07936 1.09067 1.14221 1.16163 1.19393 1.20913 1.25600 1.28565 1.30378 1.33319 1.35495 1.37121 1.41643 1.41769 1.42729 1.46880 1.51965 1.54670 1.59174 1.60354 1.64010 1.67826 1.70559 1.72268 1.75579 1.79938 1.83245 4.53861 4.56003 4.59196 4.59769 4.62432 4.62456 4.63666 4.64529 4.67236 6.08693 6.11877 6.14420 22.36732 22.51208 22.51442 22.58058 22.60884 22.62460 41.32481 41.37105 41.39122 41.39715 41.41478 41.43771 41.44735 41.46387 41.47149 41.48385 41.49017 41.51186 41.52440 41.55910 41.56763 166.42014 166.45920 166.48320</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">P P P O O O O O O O O O O O O O O O C C C C C C H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">1.391596 1.357827 1.450813 -0.478885 -0.536233 -0.539679 -0.589485 -0.578688 -0.460223 -0.670071 -0.629079 -0.672839 -0.649545 -0.640732 -0.679509 -0.639688 -0.599850 -0.632698 -0.288455 -0.173858 -0.035524 0.008157 -0.067566 -0.124811 0.299039 0.281951 0.262199 0.281372 0.297974 0.259447 0.428390 0.427440 0.383750 0.452629 0.410766 0.448859 0.401750 0.421431 0.422027</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">P P P O O O O O O O O O O O O O O O C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">1.391596 1.357827 1.450813 -0.478885 -0.536233 -0.539679 -0.161095 -0.151248 -0.076473 -0.217442 -0.218313 -0.223979 -0.247795 -0.219302 -0.257482 -0.639688 -0.599850 -0.632698 0.010583 0.108093 0.226675 0.289529 0.230409 0.134636</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.67515754e+00 -1.85426959e+00 -1.12629066e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.15796583e+02 -4.36371224e-01 2.06646677e+02 -1.16511739e+00 -3.40173772e+00 1.40225864e+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">-7.6763 -3.2093 -0.0024 -0.0022 -0.0020 3.5440 23.7241 27.5603 30.6868</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">23.6806 27.5178 30.6613 40.3213 64.6881 70.2871 75.8024 89.5266 99.6158 114.2498 135.8357 150.8708 163.8108 170.3783 177.3773 191.3512 200.4935 208.9111 219.5005 225.7356 238.3176 250.1774 266.1249 282.8286 289.2297 310.0153 315.1377 316.1606 330.1331 337.2885 341.6460 347.2979 366.1176 373.8322 381.4399 391.0322 399.0344 420.4127 433.3415 446.0407 462.3100 465.2176 478.8185 547.4788 592.0556 614.8983 652.1793 659.5153 675.9519 702.4369 717.8738 738.4250 747.4670 763.1519 779.7785 820.0333 822.5190 848.8764 867.3798 897.4240 908.2613 923.2778 935.5188 940.9143 962.8885 980.8050 1001.3094 1003.9664 1020.0785 1024.1209 1029.5823 1059.8984 1064.5520 1073.6816 1082.7931 1086.5547 1093.4349 1117.5872 1154.3590 1186.5395 1215.9467 1240.4545 1264.1593 1273.4171 1283.6130 1309.5633 1316.5881 1332.7217 1334.3894 1356.3264 1360.9876 1366.2348 1390.1625 1425.6673 1470.6647 1476.9525 2523.1234 2616.7411 2947.1298 2994.7554 3000.1524 3005.2671 3016.6731 3050.8680 3054.9700 3121.4902 3523.4142 3572.4303 3584.5495 3597.7479 3609.0165</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">9.6151 8.2192 8.6401 8.8579 8.1107 9.0809 9.2154 9.8384 8.8149 8.7881 10.0196 2.5135 9.7784 6.7476 5.6778 4.8741 5.9008 2.3144 2.7574 2.8014 4.9567 1.9650 4.0169 2.5517 2.7685 2.4891 4.4196 4.9315 6.0463 3.8776 7.4604 3.0812 7.8888 8.6768 8.7961 10.1146 8.5803 7.0968 5.0056 7.3932 4.3867 5.9338 1.3274 5.0836 5.7833 3.6218 1.9439 6.2697 2.3099 7.3540 6.5465 6.9815 8.5270 7.0200 8.5925 6.4061 8.0309 1.1035 3.8252 2.2139 2.2210 1.2617 3.9293 3.4092 1.9065 3.1591 3.7129 6.5976 3.0091 2.1506 1.4467 1.6388 4.3031 2.7600 2.8825 2.7398 3.1549 2.9238 2.7775 1.3016 1.1753 1.3094 1.1609 1.1616 1.1897 1.3012 1.2270 1.2622 1.3006 1.3075 1.3011 1.3216 1.5734 1.1564 1.1320 1.1613 1.0770 1.0741 1.0822 1.0842 1.0740 1.0829 1.0868 1.0856 1.0857 1.0737 1.0652 1.0662 1.0664 1.0662 1.0668</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0032 0.0037 0.0048 0.0085 0.0200 0.0264 0.0312 0.0465 0.0515 0.0676 0.1089 0.0337 0.1546 0.1154 0.1053 0.1051 0.1398 0.0595 0.0783 0.0841 0.1659 0.0725 0.1676 0.1203 0.1365 0.1409 0.2586 0.2904 0.3883 0.2599 0.5131 0.2190 0.6230 0.7144 0.7540 0.9112 0.8050 0.7390 0.5538 0.8666 0.5524 0.7567 0.1793 0.8977 1.1944 0.8068 0.4871 1.6067 0.6218 2.1379 1.9877 2.2429 2.8069 2.4089 3.0783 2.5381 3.2011 0.4685 1.6956 1.0505 1.0795 0.6337 2.0261 1.7783 1.0414 1.7905 2.1933 3.9181 1.8448 1.3290 0.9036 1.0847 2.8732 1.8746 1.9912 1.9058 2.2224 2.1516 2.1807 1.0797 1.0238 1.1871 1.0931 1.1098 1.1549 1.3147 1.2531 1.3208 1.3644 1.4171 1.4199 1.4534 1.7915 1.3849 1.4425 1.4925 4.0397 4.3331 5.5382 5.7291 5.6954 5.7623 5.8273 5.9532 5.9698 6.1640 7.7911 8.0172 8.0729 8.1315 8.1865</array>
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                        z3="0.344014"/>
                  <atom elementType="O"
                        id="a12"
                        x3="1.590534"
                        y3="-4.27524"
                        z3="-0.001597"/>
                  <atom elementType="O"
                        id="a13"
                        x3="3.947505"
                        y3="-3.823906"
                        z3="1.095985"/>
                  <atom elementType="O"
                        id="a14"
                        x3="0.864726"
                        y3="4.931793"
                        z3="-1.555252"/>
                  <atom elementType="O"
                        id="a15"
                        x3="1.135195"
                        y3="5.289165"
                        z3="0.987693"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-3.040497"
                        y3="-2.503217"
                        z3="-1.303813"/>
                  <atom elementType="O"
                        id="a17"
                        x3="3.596076"
                        y3="-3.010049"
                        z3="-1.552896"/>
                  <atom elementType="O"
                        id="a18"
                        x3="-1.309041"
                        y3="4.256667"
                        z3="-0.039868"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.115535"
                        y3="-0.395411"
                        z3="-0.056638"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.353902"
                        y3="-0.964446"
                        z3="-0.077052"/>
                  <atom elementType="C"
                        id="a21"
                        x3="0.588244"
                        y3="1.453626"
                        z3="-0.219061"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.059426"
                        y3="-1.425241"
                        z3="0.342315"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.847114"
                        y3="1.089093"
                        z3="0.231158"/>
                  <atom elementType="C"
                        id="a24"
                        x3="1.625021"
                        y3="0.486636"
                        z3="0.37803"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.237942"
                        y3="-0.478771"
                        z3="-1.160437"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.478998"
                        y3="-1.067878"
                        z3="-1.174823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.644004"
                        y3="1.427127"
                        z3="-1.326124"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.086456"
                        y3="-1.587391"
                        z3="1.434495"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.96548"
                        y3="1.301277"
                        z3="1.309378"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.636052"
                        y3="0.781403"
                        z3="0.036176"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.315778"
                        y3="-2.771517"
                        z3="-0.677087"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.896523"
                        y3="2.776998"
                        z3="-0.355117"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.115715"
                        y3="-0.1499"
                        z3="2.196878"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.105893"
                        y3="0.971444"
                        z3="-1.091437"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.257322"
                        y3="-2.358089"
                        z3="0.516269"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.678636"
                        y3="-3.781899"
                        z3="-0.16202"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.897621"
                        y3="-3.869325"
                        z3="0.817385"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.730851"
                        y3="5.412918"
                        z3="-1.491129"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.151627"
                        y3="5.010238"
                        z3="1.937715"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a33" order="S"/>
                  <bond atomRefs2="a10 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a24" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a27" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a24 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">404.97648299999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H15O15P3/c7-1-4(19-22(10,11)12)2(8)6(21-24(16,17)18)3(9)5(1)20-23(13,14)15/h1-11,13-14,16-17H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,24,19,20,21,7,8,9,10,11,16,12,13,17,14,15,18,4,5,6,1,2,3/E:(1,2,3)(4,5,6)(7,8,9)(10,11,13,14,16,17)(12,15,18)(19,20,21)(22,23,24)/CRV:12.1,15.1,18.1,22.4,23.4,24.4/rA:39P4P4P4OOOOOOOOOOOOO1O1O1CCCCCCHHHHHHHHHHHHHHH/rB:;;s1;s2;s3;;;;s1;s1;s2;s2;s3;s3;s1;s2;s3;s4;s5;s6;s7s19s20;s8s19s21;s9s20s21;s19;s20;s21;s22;s23;s24;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
