<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189155</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-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="-2.73365"
                        y3="0.72147"
                        z3="-1.53108"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-4.34863"
                        y3="2.35812"
                        z3="0.48376"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-4.00915"
                        y3="-0.25967"
                        z3="2.18958"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.95099"
                        y3="-1.32812"
                        z3="0.88014"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.45714"
                        y3="0.91854"
                        z3="2.74402"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.9895"
                        y3="0.84335"
                        z3="2.97757"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-1.18543"
                        y3="0.9144"
                        z3="-1.02133"/>
                  <atom elementType="O"
                        id="a8"
                        x3="3.94619"
                        y3="1.47442"
                        z3="0.12623"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.41566"
                        y3="2.0406"
                        z3="-0.84632"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-2.69085"
                        y3="1.29005"
                        z3="-3.05114"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.31647"
                        y3="-0.61409"
                        z3="-1.33251"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-3.74465"
                        y3="1.24557"
                        z3="1.47311"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-5.73391"
                        y3="1.6732"
                        z3="-0.04115"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-4.35318"
                        y3="3.74658"
                        z3="0.89627"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-3.14811"
                        y3="-1.1508"
                        z3="1.13785"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.91884"
                        y3="-0.06913"
                        z3="3.35556"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-5.39261"
                        y3="-0.57964"
                        z3="2.49482"/>
                  <atom elementType="N"
                        id="a18"
                        x3="2.90867"
                        y3="-0.58257"
                        z3="-0.19003"/>
                  <atom elementType="N"
                        id="a19"
                        x3="4.52629"
                        y3="0.24013"
                        z3="-1.74645"/>
                  <atom elementType="N"
                        id="a20"
                        x3="5.21225"
                        y3="-0.8430"
                        z3="-3.6352"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.67766"
                        y3="0.84817"
                        z3="1.58063"/>
                  <atom elementType="C"
                        id="a22"
                        x3="0.12344"
                        y3="0.85328"
                        z3="1.44476"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.13651"
                        y3="-0.55672"
                        z3="1.10347"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.2153"
                        y3="-0.46689"
                        z3="0.72228"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.43117"
                        y3="-0.29933"
                        z3="-0.79227"/>
                  <atom elementType="C"
                        id="a26"
                        x3="3.81077"
                        y3="0.46556"
                        z3="-0.53855"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.79054"
                        y3="-1.76868"
                        z3="-0.9721"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.48728"
                        y3="-1.95422"
                        z3="-2.11669"/>
                  <atom elementType="C"
                        id="a29"
                        x3="4.40383"
                        y3="-0.94465"
                        z3="-2.57418"/>
                  <atom elementType="C"
                        id="a30"
                        x3="5.48152"
                        y3="1.07928"
                        z3="-2.38354"/>
                  <atom elementType="C"
                        id="a31"
                        x3="5.87696"
                        y3="0.39874"
                        z3="-3.52204"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.16268"
                        y3="1.7081"
                        z3="1.06913"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.29116"
                        y3="1.75007"
                        z3="0.9262"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.70654"
                        y3="-1.11671"
                        z3="1.88954"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.03571"
                        y3="-1.04826"
                        z3="1.21331"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.90803"
                        y3="-1.20328"
                        z3="-1.22341"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5255"
                        y3="-0.10535"
                        z3="-1.32271"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.0975"
                        y3="0.39852"
                        z3="3.40271"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.19833"
                        y3="1.76006"
                        z3="3.28135"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.08431"
                        y3="-2.51655"
                        z3="-0.57812"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.39379"
                        y3="-2.85864"
                        z3="-2.72348"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.76734"
                        y3="2.03209"
                        z3="-1.97513"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.5886"
                        y3="0.69683"
                        z3="-4.27657"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.68389"
                        y3="2.28797"
                        z3="-3.16062"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.6064"
                        y3="2.02689"
                        z3="0.26279"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.56666"
                        y3="-1.42871"
                        z3="0.23687"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.04821"
                        y3="0.44431"
                        z3="3.07024"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 N 3 O 14 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">491.0506829999999</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/C11H16N3O14P3/c15-8-6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17/h1-4,6,8-10,15-16,18-19,21,23H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,27,30,25,24,29,22,21,23,26,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,11.3,12.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOO1OOO1OOO1OOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s6;s5s21;s4s18s21;s4s22;s7s24;s8s18s19;s18;s27;s19s20s28;s19;s20s30;s21;s22;s23;s24;s25;s25;s5;s6;s27;s28;s30;s31;s10;s13;s15;s16;/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-21224.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=000189155.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">000189155</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 10 13 15 16 18 18 18 19 19 19 20 20 21 21 21 22 22 23 24 24 25 25 27 27 28 28 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">7 9 10 11 9 12 13 14 12 15 16 17 23 24 22 38 21 39 25 26 44 45 46 47 23 26 27 26 29 30 29 31 22 23 32 24 33 34 25 35 36 37 28 40 29 41 31 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.6414 1.6353 1.6235 1.4707 1.6554 1.6067 1.6321 1.4485 1.6879 1.6253 1.6077 1.4524 1.4319 1.4584 1.4246 1.0059 1.4313 0.9881 1.4472 1.2158 1.0039 0.9893 1.0316 1.0502 1.5067 1.4261 1.4256 1.4219 1.4505 1.4222 1.3378 1.413 1.5602 1.553 1.1119 1.5426 1.1158 1.1209 1.539 1.119 1.1092 1.111 1.3528 1.1015 1.4383 1.0931 1.3841 1.0753 1.0792</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">7 7 7 9 9 10 9 9 9 12 12 13 12 12 12 15 15 16 23 22 21 1 1 1 2 2 3 3 23 23 26 26 26 29 29 6 6 6 22 22 23 5 5 5 21 21 24 4 4 4 18 18 21 4 4 4 22 22 25 7 7 7 24 24 36 8 8 18 18 18 28 27 27 29 19 19 20 19 19 31 20 20 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 9 10 12 13 15 16 18 18 18 19 19 19 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 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 24 38 39 25 2 44 3 45 46 47 26 27 27 29 30 30 31 22 23 32 23 32 32 21 24 33 24 33 33 18 21 34 21 34 34 22 25 35 25 35 35 24 36 37 36 37 37 18 19 19 28 40 40 29 41 41 20 28 28 31 42 42 30 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">99.7021 102.9878 116.0162 96.9238 120.7141 117.0595 98.6318 98.0168 114.4853 103.0927 119.3138 119.4197 97.5426 95.5023 115.7809 100.0795 121.3203 121.3106 111.1519 110.4144 110.0588 116.2425 136.5706 116.7701 145.0841 119.9822 119.8628 115.0312 121.4246 116.2808 121.9935 124.8757 128.682 106.4418 106.7104 107.5802 103.4408 110.8872 105.6959 113.0765 115.4287 109.07 112.1405 103.6276 104.8767 114.409 112.8656 106.3301 106.8962 105.1454 115.513 109.4421 112.7504 106.2058 106.4391 103.4153 113.4871 113.5847 112.6786 108.6733 113.4455 103.1082 110.7372 111.5982 109.0809 123.1418 122.6844 114.1663 122.3842 114.9481 122.666 120.0712 122.623 117.3038 109.8478 116.4651 133.6865 105.6798 122.0877 132.2325 111.3199 119.7995 128.8805</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="120">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="120">9 10 11 7 10 11 7 9 11 12 13 14 9 13 14 9 12 14 15 16 17 12 16 17 12 15 17 24 24 24 23 23 23 38 38 38 39 39 39 1 1 1 26 26 26 27 27 27 23 23 27 27 23 23 26 26 29 29 30 30 26 26 30 30 26 26 29 29 31 31 29 29 6 6 6 23 23 23 32 32 32 6 6 6 22 22 22 32 32 32 5 5 5 21 21 21 33 33 33 4 4 4 22 22 22 35 35 35 18 18 40 40 27 27 41 41 19 19 42 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="120">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 4 4 4 5 5 5 6 6 6 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="120">7 7 7 9 9 9 10 10 10 9 9 9 12 12 12 13 13 13 12 12 12 15 15 15 16 16 16 23 23 23 24 24 24 22 22 22 21 21 21 25 25 25 23 23 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 30 30 30 30 29 29 31 31 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 31 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="120">25 25 25 2 2 2 44 44 44 1 1 1 3 3 3 45 45 45 2 2 2 46 46 46 47 47 47 18 21 34 22 25 35 21 24 33 22 23 32 24 36 37 4 21 34 4 21 34 8 19 8 19 28 40 28 40 8 18 8 18 20 28 20 28 31 42 31 42 19 28 30 43 5 24 33 5 24 33 5 24 33 4 18 34 4 18 34 4 18 34 4 25 35 4 25 35 4 25 35 7 36 37 7 36 37 7 36 37 29 41 29 41 19 20 19 20 20 43 20 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="120">148.408 -112.0982 17.105 -101.6771 153.8193 26.5782 -77.335 24.3323 154.1079 33.5401 -71.101 161.3665 -103.8281 -3.4508 131.6997 -149.9956 109.147 -25.9441 97.3626 -161.678 -32.8988 -81.1498 -178.1444 45.3013 -36.8453 61.8432 -161.597 -104.5998 19.3224 139.3836 -24.2411 96.989 -144.0871 -35.4076 80.3097 -157.6646 -98.3922 150.0464 25.7322 -109.4949 14.1442 131.9737 153.8258 35.4397 -93.0867 -32.3561 -150.7422 80.7313 -5.1438 175.8259 -178.6066 2.363 -176.2609 4.212 -2.481 177.9919 179.8773 -1.0873 0.1822 179.2175 -179.944 -0.1861 -0.1921 179.5658 179.8949 -0.0446 0.1556 -179.7839 0.1448 -179.5555 -0.0445 179.9385 2.857 -117.4362 118.3652 112.8746 -7.4187 -131.6172 -119.9299 119.7769 -4.4217 106.4298 -135.4988 -8.624 -6.5081 111.5634 -121.5618 -132.2703 -14.1988 112.676 -99.6482 143.7606 13.3383 18.5845 -98.0067 131.5709 143.7591 27.1679 -103.2545 -157.3525 77.4052 -44.3192 -40.8982 -166.1404 72.1351 89.9751 -35.2672 -156.9916 1.034 -179.5032 -179.4753 -0.0125 0.2524 179.9375 -179.2384 0.4466 -0.0745 179.9445 179.8563 -0.1247</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="120">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">262</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 26565 NPrTT= 134082 LenC2= 20478 LenP2D= 59883.</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= 366 RedAO= T EigKep= 1.42D-03 NBF= 366</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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 48 out of a maximum of 262</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="135">0.00185 0.00385 0.00400 0.00579 0.00700 0.00993 0.01120 0.01293 0.01340 0.01404 0.01540 0.01581 0.01837 0.01853 0.01990 0.02011 0.02081 0.02111 0.02251 0.02340 0.02864 0.03084 0.03381 0.03699 0.03944 0.04086 0.04276 0.04790 0.04906 0.05067 0.05333 0.05590 0.05753 0.06067 0.06450 0.06745 0.06843 0.07812 0.08129 0.08865 0.09063 0.09788 0.10545 0.11231 0.11742 0.12475 0.12990 0.13579 0.13748 0.14592 0.14856 0.15354 0.15957 0.15989 0.15999 0.16001 0.16018 0.16306 0.16524 0.16748 0.17368 0.17842 0.18095 0.18288 0.19032 0.19671 0.20045 0.20559 0.21309 0.21618 0.22586 0.22717 0.23356 0.24024 0.24567 0.24907 0.25048 0.25215 0.25982 0.26955 0.28286 0.28742 0.30806 0.31353 0.31568 0.31727 0.32035 0.32440 0.32511 0.32693 0.33157 0.33389 0.33575 0.34155 0.34452 0.35242 0.36062 0.36111 0.36577 0.37473 0.38015 0.38544 0.39235 0.39960 0.40207 0.40479 0.40803 0.41207 0.41604 0.42180 0.42596 0.44064 0.44603 0.45974 0.46180 0.46541 0.46760 0.47126 0.48075 0.49107 0.49230 0.49905 0.53072 0.55382 0.56350 0.65525 0.74671 0.79437 0.84663 0.88588 0.95188 0.97972 1.31539 4.15901 12.02712</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.39594317D-06.</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">0.00192379 0.00000429 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000121 0.00000030 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000317 0.000069 0.008208 0.001925</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">-1.828959e-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="49">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 8 10 13 15 16 18 18 18 19 19 19 20 20 21 21 21 22 22 23 24 24 25 25 27 27 28 28 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">7 9 10 11 9 12 13 14 12 15 16 17 23 24 22 38 21 39 25 26 44 45 46 47 23 26 27 26 29 30 29 31 22 23 32 24 33 34 25 35 36 37 28 40 29 41 31 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="49">1.721 1.7012 1.6942 1.5929 1.7904 1.7454 1.6736 1.5691 1.7958 1.6782 1.644 1.5996 1.4519 1.5044 1.4788 1.0085 1.4489 1.009 1.4859 1.2759 0.9934 1.0529 1.0446 1.0757 1.5062 1.4006 1.4088 1.4007 1.4402 1.4029 1.3476 1.4051 1.55 1.5676 1.1066 1.5344 1.1021 1.1072 1.5491 1.1015 1.1049 1.103 1.3769 1.0893 1.4301 1.0896 1.3963 1.0851 1.0876</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="83">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="83">7 7 7 9 9 10 9 9 9 12 12 13 12 12 12 15 15 16 23 22 21 1 1 1 2 2 3 3 23 23 26 26 26 29 29 6 6 6 22 22 23 5 5 5 21 21 24 4 4 4 18 18 21 4 4 4 22 22 25 7 7 7 24 24 36 8 8 18 18 18 28 27 27 29 19 19 20 19 19 31 20 20 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="83">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 5 6 7 9 10 12 13 15 16 18 18 18 19 19 19 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 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="83">9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 24 38 39 25 2 44 3 45 46 47 26 27 27 29 30 30 31 22 23 32 23 32 32 21 24 33 24 33 33 18 21 34 21 34 34 22 25 35 25 35 35 24 36 37 36 37 37 18 19 19 28 40 40 29 41 41 20 28 28 31 42 42 30 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="83">102.3443 107.6757 113.77 100.0294 120.1024 111.4328 94.7344 104.7616 110.7189 105.4357 117.8166 119.8385 100.3614 103.3793 106.6453 105.7324 119.3866 118.6191 109.5941 105.2187 105.8504 121.151 126.4826 114.3606 126.9231 113.8461 116.524 114.8116 114.6254 121.4303 123.7346 124.8326 128.0706 107.0966 105.5228 107.3726 112.2809 111.959 102.978 111.1017 110.7494 105.5317 110.4882 109.7102 104.0621 114.0744 112.6406 109.5514 107.4708 109.3914 113.074 107.6668 109.6513 105.7514 105.0364 106.6907 114.9944 111.713 111.875 113.3355 110.944 103.3152 108.7304 111.2454 109.1461 123.2772 122.6807 114.0416 121.2156 114.664 124.1085 118.7626 121.4198 119.8125 110.2968 117.3831 132.3174 105.1643 121.6527 133.1829 111.9194 120.6313 127.4493</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="83">-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =   -0.0001|-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 =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="119">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="119">9 10 11 7 10 11 7 9 11 12 13 14 9 13 14 9 12 14 15 16 17 12 16 17 12 15 17 24 24 24 23 23 23 38 38 38 39 39 39 1 1 1 26 26 26 27 27 27 23 23 27 27 23 23 26 26 29 29 30 30 26 26 30 30 26 26 29 29 31 31 29 29 6 6 6 23 23 23 32 32 32 6 6 6 22 22 22 32 32 32 5 5 5 21 21 21 33 33 33 4 4 4 22 22 22 35 35 35 18 18 40 40 27 27 41 41 19 19 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="119">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 4 4 4 5 5 5 6 6 6 7 7 7 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 27 27 27 27 28 28 28 28 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="119">7 7 7 9 9 9 10 10 10 9 9 9 12 12 12 13 13 13 12 12 12 15 15 15 16 16 16 23 23 23 24 24 24 22 22 22 21 21 21 25 25 25 23 23 23 23 23 23 26 26 26 26 27 27 27 27 26 26 26 26 29 29 29 29 30 30 30 30 29 29 31 31 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 31 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="119">25 25 25 2 2 2 44 44 44 1 1 1 3 3 3 45 45 45 2 2 2 46 46 46 47 47 47 18 21 34 22 25 35 21 24 33 22 23 32 24 36 37 4 21 34 4 21 34 8 19 8 19 28 40 28 40 8 18 8 18 20 28 20 28 31 42 31 42 19 28 30 43 5 24 33 5 24 33 5 24 33 4 18 34 4 18 34 4 18 34 4 25 35 4 25 35 4 25 35 7 36 37 7 36 37 7 36 37 29 41 29 41 19 20 19 20 20 43 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="119">158.1939 -96.923 27.0925 -63.3668 -174.12 63.7759 -93.1973 13.3149 141.3829 -3.4232 -110.761 118.7137 -110.1769 -3.4323 133.3951 107.7211 8.4385 -127.3253 119.042 -131.8823 -6.0797 -39.9222 -147.1333 76.0009 -45.5011 59.5139 -163.2244 -128.1767 -4.9613 114.0213 -15.2109 106.8181 -134.2804 26.1593 138.0635 -97.1597 168.217 55.7291 -69.5824 -89.6291 33.0259 149.8637 -179.1121 61.0479 -60.2383 -4.1851 -124.0251 114.6887 -3.6551 176.5892 -178.4496 1.7946 -176.4991 2.2962 -2.0459 176.7494 179.8149 -0.4278 -0.4029 179.3545 179.8207 -0.6972 0.0001 179.4821 -179.8577 0.2376 -0.0447 -179.9494 0.0444 -179.3336 -0.0756 179.9438 -33.5572 -149.924 86.9447 85.1143 -31.2526 -154.3839 -156.2893 87.3438 -35.7875 137.9271 -101.0471 19.1114 22.7406 143.7664 -96.0751 -96.1017 24.9241 145.0826 -83.7537 160.8486 31.9373 29.0936 -86.3041 144.7846 153.157 37.7592 -91.152 -173.2133 62.9142 -57.311 -57.4047 178.7227 58.4976 71.4261 -52.4464 -172.6716 0.7497 179.9309 -177.928 1.2531 0.528 179.8711 -178.6666 0.6765 0.0753 -179.9458 179.964</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="119">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-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 =    0.0001|-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 =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-2.733652"
                                 y3="0.721468"
                                 z3="-1.531076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-4.348625"
                                 y3="2.358115"
                                 z3="0.483762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-4.009148"
                                 y3="-0.259668"
                                 z3="2.189575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.950991"
                                 y3="-1.328125"
                                 z3="0.880143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.45714"
                                 y3="0.918544"
                                 z3="2.74402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.9895"
                                 y3="0.843346"
                                 z3="2.977571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.185428"
                                 y3="0.9144"
                                 z3="-1.02133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="3.946194"
                                 y3="1.474423"
                                 z3="0.126226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.415655"
                                 y3="2.040602"
                                 z3="-0.846315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.690849"
                                 y3="1.290046"
                                 z3="-3.051136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.31647"
                                 y3="-0.614093"
                                 z3="-1.332511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-3.744651"
                                 y3="1.245571"
                                 z3="1.473109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-5.733907"
                                 y3="1.6732"
                                 z3="-0.041145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-4.353185"
                                 y3="3.746584"
                                 z3="0.896274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-3.148114"
                                 y3="-1.150802"
                                 z3="1.137849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.918839"
                                 y3="-0.069126"
                                 z3="3.355564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-5.392605"
                                 y3="-0.579639"
                                 z3="2.494822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="2.908672"
                                 y3="-0.582574"
                                 z3="-0.19003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="4.526289"
                                 y3="0.240125"
                                 z3="-1.74645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="5.212255"
                                 y3="-0.842997"
                                 z3="-3.635201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.677657"
                                 y3="0.848171"
                                 z3="1.580625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.123437"
                                 y3="0.853275"
                                 z3="1.444764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.136506"
                                 y3="-0.556717"
                                 z3="1.103465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.215298"
                                 y3="-0.466887"
                                 z3="0.72228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.431172"
                                 y3="-0.299327"
                                 z3="-0.792269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.810768"
                                 y3="0.46556"
                                 z3="-0.53855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.790536"
                                 y3="-1.768677"
                                 z3="-0.972099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.487283"
                                 y3="-1.954224"
                                 z3="-2.116695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="4.403831"
                                 y3="-0.944648"
                                 z3="-2.574176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="5.481524"
                                 y3="1.07928"
                                 z3="-2.383539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="5.87696"
                                 y3="0.398736"
                                 z3="-3.522037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.16268"
                                 y3="1.708095"
                                 z3="1.069135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.291157"
                                 y3="1.750072"
                                 z3="0.926196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.706544"
                                 y3="-1.116712"
                                 z3="1.889539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.03571"
                                 y3="-1.048258"
                                 z3="1.21331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.908027"
                                 y3="-1.203282"
                                 z3="-1.223413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.525501"
                                 y3="-0.105349"
                                 z3="-1.322707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.097497"
                                 y3="0.398521"
                                 z3="3.402707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.198329"
                                 y3="1.760064"
                                 z3="3.281352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.084311"
                                 y3="-2.516545"
                                 z3="-0.578115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.393792"
                                 y3="-2.858638"
                                 z3="-2.72348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.767338"
                                 y3="2.032094"
                                 z3="-1.975133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.588602"
                                 y3="0.696834"
                                 z3="-4.276567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.683885"
                                 y3="2.287967"
                                 z3="-3.160617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.606404"
                                 y3="2.026889"
                                 z3="0.262788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.566663"
                                 y3="-1.428705"
                                 z3="0.236872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.048214"
                                 y3="0.44431"
                                 z3="3.070244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 3 O 14 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">491.0506829999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N3O14P3/c15-8-6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17/h1-4,6,8-10,15-16,18-19,21,23H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,27,30,25,24,29,22,21,23,26,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,11.3,12.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOO1OOO1OOO1OOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s6;s5s21;s4s18s21;s4s22;s7s24;s8s18s19;s18;s27;s19s20s28;s19;s20s30;s21;s22;s23;s24;s25;s25;s5;s6;s27;s28;s30;s31;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                             rows="366">0.74215 1.22747 0.95194 1.02919 1.03437 0.07652 1.83148 1.83339 1.83025 0.16510 0.16499 0.16528 0.58161 0.59091 0.57192 0.24000 0.14819 0.23457 0.74214 1.22749 0.95167 1.03039 1.02233 0.06675 1.83034 1.83557 1.82952 0.16563 0.16428 0.16600 0.56668 0.61492 0.55416 0.25326 0.12187 0.28349 0.74216 1.22746 0.95186 1.03026 1.02635 0.08680 1.83617 1.82857 1.83072 0.16383 0.16636 0.16546 0.62599 0.54145 0.57184 0.13461 0.27901 0.27140 1.13233 0.85936 0.94237 0.90337 0.95281 1.15127 1.33533 0.14616 0.35865 0.47808 1.13221 0.85961 0.92959 0.92169 1.19146 1.28304 1.00462 0.44740 0.48329 0.24196 1.13227 0.85954 0.93895 0.91118 1.32596 1.11554 1.02452 0.52473 0.34220 0.28719 1.13230 0.85942 0.93244 0.94126 1.04810 1.11771 1.29349 0.29688 0.36357 0.51201 1.13240 0.85927 0.96638 0.84501 1.17360 1.08576 1.16715 0.40247 0.26675 0.34446 1.13213 0.85969 0.90429 0.96509 1.21607 1.14343 1.16183 0.50340 0.47616 0.47316 1.13221 0.85961 0.92855 0.94190 1.31935 1.06458 1.10939 0.55837 0.34392 0.40415 1.13244 0.85925 0.94639 0.99981 1.18065 1.04884 1.19826 0.44988 0.32419 0.50298 1.13211 0.85973 0.89732 0.97411 1.23672 1.08597 1.20502 0.55624 0.42860 0.50500 1.13221 0.85963 0.92829 0.93462 1.00669 1.23098 1.26014 0.26435 0.51754 0.53938 1.13254 0.85908 0.96722 0.97040 1.19241 1.03618 1.17745 0.45811 0.30014 0.44111 1.13223 0.85960 0.92353 0.95396 1.16818 1.23040 1.09122 0.52050 0.48680 0.36973 1.13223 0.85957 0.92728 0.95077 1.07049 1.25269 1.16342 0.35118 0.52997 0.47427 1.13254 0.85910 0.96430 0.97656 1.03561 1.18447 1.18537 0.31249 0.45620 0.45378 1.15923 0.83096 0.82219 0.74414 1.06841 0.99814 1.00324 0.30846 0.14865 0.19324 1.15928 0.83092 0.83644 0.72496 1.04774 1.01439 1.01027 0.29565 0.18475 0.19065 1.15981 0.83027 0.88967 0.76705 0.88563 0.99909 1.02078 0.13156 0.16262 0.23457 1.17438 0.81400 0.74180 0.61612 0.89523 0.93811 0.73861 0.08924 0.21021 0.01003 1.17439 0.81404 0.74335 0.54658 0.86873 0.94769 0.75389 0.06291 0.17302 0.01928 1.17452 0.81391 0.75498 0.57461 0.78408 0.88676 0.84055 0.04566 0.08892 0.11488 1.17446 0.81384 0.75012 0.58287 0.81031 0.84360 0.90263 0.06733 0.11410 0.05879 1.17439 0.81410 0.74796 0.63890 0.88872 0.78816 0.92127 0.19169 0.11591 0.09493 1.17437 0.81443 0.79033 0.12775 0.82704 0.85995 0.84554 0.14164 0.06697 0.10548 1.17437 0.81419 0.76160 0.45017 0.88675 0.82583 0.88118 0.15879 0.09136 0.02274 1.17426 0.81416 0.74385 0.54026 0.84672 0.91569 0.90257 0.12772 0.15406 0.08216 1.17444 0.81407 0.78161 0.28864 0.88833 0.83114 0.83337 0.09061 -0.02725 0.11991 1.17436 0.81425 0.76368 0.42873 0.80912 0.91505 0.87531 0.13879 0.16478 0.06700 1.17441 0.81421 0.76765 0.49915 0.86524 0.82200 0.90794 0.19499 0.09815 0.17401 0.50065 0.17902 0.50650 0.19617 0.50388 0.18888 0.49899 0.14403 0.50768 0.22443 0.51118 0.22838 0.45688 0.14799 0.47966 0.13624 0.50179 0.20060 0.50572 0.23672 0.51024 0.20012 0.51528 0.21804 0.45045 0.11833 0.45643 0.12050 0.42087 0.12799 0.41490 0.12748</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7988 1.9775 -1.2494</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6476</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-213.5565 -203.9296 -218.2963</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4832 25.3648 -6.4579</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.6291 7.9979 -6.3689 -0.4832 25.3648 -6.4579</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">161.4522 -283.3391 42.5417 111.9893 56.0936 -44.3319 126.1655 -9.6523 -29.3908 -16.6837</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14837.5922 -2527.9334 -4834.1738 762.8628 2187.9851 1306.4323 -224.6625 2285.8663 -240.7013 -2986.0579 -3796.0632 -1049.8552 -288.0518 768.6833 482.3513</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-3.648791"
                                 y3="0.267025"
                                 z3="-1.495585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-4.466443"
                                 y3="2.456617"
                                 z3="0.56809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.741238"
                                 y3="0.101367"
                                 z3="2.55904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.731039"
                                 y3="-1.251372"
                                 z3="0.125599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.29083"
                                 y3="0.48214"
                                 z3="2.488453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.905609"
                                 y3="1.598512"
                                 z3="1.993066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.024294"
                                 y3="0.829656"
                                 z3="-1.416279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.218864"
                                 y3="0.929313"
                                 z3="0.863583">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.533247"
                                 y3="1.641884"
                                 z3="-1.024777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.084353"
                                 y3="0.181628"
                                 z3="-3.130582">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.882911"
                                 y3="-1.124907"
                                 z3="-0.757402">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-3.36705"
                                 y3="1.300158"
                                 z3="1.275421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-5.953532"
                                 y3="2.144243"
                                 z3="1.269551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-3.971675"
                                 y3="3.937696"
                                 z3="0.41376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-3.413841"
                                 y3="-1.327625"
                                 z3="1.742193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.509563"
                                 y3="0.294501"
                                 z3="3.630648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-5.234815"
                                 y3="0.402625"
                                 z3="3.046008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="2.94997"
                                 y3="-0.520189"
                                 z3="-0.492728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="5.136357"
                                 y3="0.069212"
                                 z3="-1.120877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="6.213254"
                                 y3="-0.652616"
                                 z3="-3.006636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.343527"
                                 y3="1.008924"
                                 z3="0.794893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.171015"
                                 y3="0.799101"
                                 z3="1.04901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.864553"
                                 y3="-0.448969"
                                 z3="0.549169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.525489"
                                 y3="-0.427293"
                                 z3="0.197714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.888518"
                                 y3="-0.118194"
                                 z3="-1.276172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.107173"
                                 y3="0.204509"
                                 z3="-0.18046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.827242"
                                 y3="-1.347999"
                                 z3="-1.626037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.851322"
                                 y3="-1.464295"
                                 z3="-2.539046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.061988"
                                 y3="-0.737882"
                                 z3="-2.311405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.40467"
                                 y3="0.668718"
                                 z3="-1.107583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.037206"
                                 y3="0.210961"
                                 z3="-2.265205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.51398"
                                 y3="1.641687"
                                 z3="-0.096823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.792993"
                                 y3="1.676547"
                                 z3="0.808601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.275331"
                                 y3="-0.86127"
                                 z3="1.491046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.288022"
                                 y3="-1.055126"
                                 z3="0.685197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.101601"
                                 y3="-1.069551"
                                 z3="-1.79611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.061447"
                                 y3="0.398419"
                                 z3="-1.791627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.510889"
                                 y3="0.913717"
                                 z3="2.922199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.907154"
                                 y3="1.543429"
                                 z3="1.883577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.882538"
                                 y3="-1.88572"
                                 z3="-1.696002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.760408"
                                 y3="-2.104389"
                                 z3="-3.416089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.712828"
                                 y3="1.331588"
                                 z3="-0.305598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.039828"
                                 y3="0.452518"
                                 z3="-2.610577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.532561"
                                 y3="0.997109"
                                 z3="-3.478359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.913361"
                                 y3="1.452417"
                                 z3="2.062232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.714693"
                                 y3="-1.373176"
                                 z3="0.742843">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.53125"
                                 y3="0.355651"
                                 z3="3.18767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 3 O 14 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">491.0506829999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N3O14P3/c15-8-6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17/h1-4,6,8-10,15-16,18-19,21,23H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,27,30,25,24,29,22,21,23,26,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,11.3,12.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOO1OOO1OOO1OOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s6;s5s21;s4s18s21;s4s22;s7s24;s8s18s19;s18;s27;s19s20s28;s19;s20s30;s21;s22;s23;s24;s25;s25;s5;s6;s27;s28;s30;s31;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 3.117952 0.000000 4.059061 3.168124 0.000000 4.910873 6.399906 5.268092 0.000000 5.214856 5.002209 3.472072 3.103604 0.000000 6.692899 6.585586 5.869297 3.604009 2.513173 0.000000 1.720998 3.542431 4.391066 3.781524 4.286326 5.259173 0.000000 8.240406 8.823522 8.180666 4.179107 4.814303 2.659832 6.647159 0.000000 1.701223 1.790385 3.980479 6.116126 5.629022 7.111126 2.666052 8.981821 0.000000 1.694172 4.359098 5.700523 5.987003 6.786359 8.008680 2.757284 9.244230 2.601588 0.000000 1.592859 3.863257 3.538730 4.699385 5.101100 6.963408 2.776490 8.513881 2.854743 2.716541 0.000000 2.970727 1.745388 1.795771 4.962533 3.406425 5.329631 3.044604 7.606131 2.601481 4.602009 3.206154 0.000000 4.059773 1.673636 3.275724 7.584346 6.026151 7.911219 4.937685 10.252731 2.744725 5.167867 4.368449 2.720735 0.000000 4.150142 1.569142 4.401448 7.008921 5.458372 6.519850 4.098932 8.737141 2.766859 5.165568 5.197061 2.839830 2.806530 0.000000 3.616810 4.099631 1.678227 4.449631 3.685831 6.076328 4.069477 8.007741 4.210365 5.145033 2.551293 2.669328 4.327503 5.458893 0.000000 5.251368 4.228876 1.643979 5.017628 2.502517 4.886293 5.098368 7.302833 5.252021 6.943121 4.812047 2.700690 4.566973 5.075333 2.648637 0.000000 4.812477 3.308982 1.599583 6.845137 4.975959 7.316043 5.513783 9.716605 4.312685 6.286705 4.315893 2.725635 2.589515 4.584864 2.830132 2.789353 0.000000 6.720794 8.061631 7.380507 2.416736 4.516071 3.429104 5.236251 2.355998 7.807443 7.545364 6.864693 6.807699 9.459237 8.282731 6.793005 6.890026 8.964650 0.000000 8.795360 10.038231 9.610126 4.764921 6.530860 4.740583 7.206973 2.349393 9.797131 9.437852 9.105231 8.919945 11.532803 10.013817 9.124374 9.004879 11.181918 2.349947 0.000000 10.019428 11.683403 11.429660 6.342246 8.589923 6.972832 8.519598 4.632352 11.166009 10.332087 10.354451 10.673873 13.196168 11.683443 10.755834 11.001732 12.992548 4.121442 2.288412 0.000000 5.542557 5.991912 5.458086 2.435577 2.411798 1.448850 4.032819 2.877259 6.184521 6.749492 5.854785 4.743971 7.400088 6.080652 5.384179 4.837170 6.979233 2.564531 4.351873 6.397388 0.000000 4.342003 4.629184 3.938720 2.422979 1.478788 2.417161 3.084352 4.395723 4.903055 5.758860 4.554460 3.242986 5.941005 4.969843 3.939465 3.519699 5.457770 3.722638 5.780082 7.701600 1.549980 0.000000 5.923734 6.965939 5.980581 1.451935 3.045237 2.505734 4.541035 2.746143 6.912367 7.023368 5.932737 5.563862 8.268383 7.302241 5.482407 5.401959 7.573668 1.506238 3.709753 5.621069 1.567579 2.439479 0.000000 3.619993 4.897473 4.024474 1.504383 2.475807 3.638325 2.536003 4.979221 4.673125 4.910585 3.559663 3.495714 6.101253 5.565609 3.396850 4.030208 5.565905 3.544595 5.834526 7.465204 2.431576 1.534405 2.415842 0.000000 2.795647 4.778337 4.784880 2.423225 3.858761 4.630566 1.485947 5.635705 4.055259 3.707033 3.201404 3.829553 6.103581 5.367679 4.117099 5.184110 6.151650 3.938194 6.029789 7.329070 3.246803 2.600522 3.319741 1.549087 0.000000 7.866920 8.896022 8.313426 3.689383 5.151952 3.393279 6.285932 1.275869 8.799760 8.706597 8.120447 7.693117 10.348086 8.919505 7.912628 7.636350 9.885448 1.400649 1.400681 3.627328 3.039102 4.490883 2.447190 4.690815 5.124612 0.000000 6.675651 8.513937 7.922150 2.733429 5.477299 4.757019 5.321990 3.649790 7.967290 7.236958 6.769819 7.334879 9.883429 8.850119 7.092002 7.668900 9.481004 1.408800 2.756027 3.722188 3.690176 4.555816 2.542940 3.926139 3.929592 2.477538 0.000000 7.767752 9.706341 9.278402 4.108751 6.798660 5.805740 6.406690 4.176402 9.068757 8.126125 7.944042 8.619586 11.120347 9.954890 8.433877 9.034343 10.827562 2.427177 2.452379 2.540902 4.849845 5.846050 3.809883 5.265140 5.086542 2.900568 1.376899 0.000000 8.806422 10.454057 10.095661 4.995977 7.292445 5.826657 7.312579 3.683877 9.969314 9.228873 9.087131 9.384435 11.936145 10.530651 9.413774 9.679990 11.663052 2.795639 1.440239 1.347600 5.150473 6.406172 4.299994 6.132866 6.071593 2.518075 2.415795 1.430108 0.000000 10.068961 11.143858 10.803030 6.115356 7.602369 5.542571 8.436150 2.954853 10.981436 10.693427 10.448639 10.077894 12.670955 10.984955 10.416802 10.102199 12.361259 3.704929 1.402926 2.321415 5.417594 6.921527 4.960516 7.136676 7.337455 2.520623 4.139316 3.621936 2.287030 0.000000 10.713822 12.058377 11.809327 6.900877 8.739045 6.811127 9.122183 4.271814 11.724401 11.155214 11.104367 11.044045 13.601152 11.927315 11.298268 11.220912 13.373414 4.514615 2.223242 1.405127 6.512981 7.955399 5.925584 7.979203 7.993974 3.596010 4.534610 3.609893 2.191785 1.396328 0.000000 5.522719 6.072205 6.086338 3.005372 3.359396 2.126705 3.862608 2.957407 6.118010 6.532747 6.100561 5.081747 7.608105 5.968647 6.040050 5.647818 7.547111 2.625361 4.079582 5.984481 1.106617 2.205016 2.216089 2.920079 3.203130 2.965996 3.605742 4.590724 4.811974 5.087943 6.103678 0.000000 3.930853 3.763056 3.773245 3.370738 2.121480 2.948135 2.680190 5.067553 4.165570 5.346493 4.455122 2.642984 5.202151 3.920805 4.094568 3.580589 5.134068 4.530881 6.439224 8.310747 2.238442 1.102074 3.412869 2.207009 2.752545 5.211215 5.308619 6.530030 7.060079 7.516238 8.538632 2.478534 0.000000 6.729653 7.570452 6.185982 2.097967 3.063454 2.537566 5.458804 2.716104 7.678012 7.930489 6.561171 6.046051 8.763352 7.950830 5.713776 5.367393 7.772877 2.122931 3.984145 5.981632 2.202388 2.989454 1.107187 3.115387 4.268442 2.699161 3.202767 4.369100 4.715859 5.113236 6.159104 3.060356 4.039908 0.000000 3.475216 4.737976 3.296518 2.104345 2.570857 4.353342 2.917311 5.856245 4.552951 4.889703 2.969750 3.196574 5.687215 5.674851 2.389687 3.462562 4.824483 4.431054 6.767472 8.370231 3.346249 2.195044 3.213200 1.101486 2.210071 5.607510 4.728950 6.080791 7.028719 8.084752 8.922850 3.966808 2.778906 3.658477 0.000000 2.892218 5.417146 5.225520 2.661690 4.628452 5.524465 2.145372 6.275091 4.441062 3.499011 2.969456 4.492448 6.577840 6.180079 4.234695 5.769983 6.534284 4.291367 6.376899 7.426055 4.124561 3.528818 3.831908 2.172494 1.104907 5.600436 3.942367 5.023865 6.193978 7.735616 8.252268 4.132753 3.797475 4.717249 2.488342 0.000000 3.601935 5.404483 5.705910 2.650585 4.287040 4.430963 2.044411 5.064884 4.704387 4.245417 4.241902 4.598579 6.865520 5.716651 5.167751 5.950222 7.082829 3.405820 5.251234 6.477097 3.006120 2.870849 3.147518 2.203318 1.103009 4.473350 3.379633 4.397511 5.273608 6.507815 7.116902 2.626794 2.988303 4.221764 3.122809 1.799132 0.000000 6.102292 5.718060 4.344236 3.543593 1.008538 1.810380 5.025596 4.241134 6.446096 7.634681 6.082840 4.230796 6.784849 5.960712 4.671139 3.163615 5.769719 4.434742 6.201178 8.373855 2.286434 1.996739 3.052965 3.208615 4.544173 4.802367 5.582768 6.829248 7.129579 7.143936 8.366351 3.263530 2.597945 2.883059 3.480890 5.366183 4.776323 0.000000 7.485208 7.545485 6.836439 3.954349 3.423348 1.009016 5.976428 1.771471 7.989229 8.710766 7.758851 6.308302 8.902233 7.430421 6.943912 5.826912 8.303272 3.147567 4.021120 6.298181 1.978852 3.275004 2.614826 4.302199 5.210770 2.737335 4.547981 5.431156 5.238852 4.684525 6.003765 2.423339 3.855435 2.517113 5.078198 6.036379 4.861148 2.686514 0.000000 5.938861 8.018202 7.326715 2.246459 5.276358 5.074408 4.766009 4.464785 7.352335 6.475781 5.890689 6.821829 9.297263 8.522621 6.339108 7.239967 8.853242 2.109965 3.839253 4.689712 3.856690 4.354358 2.665590 3.392899 3.313481 3.408068 1.089267 2.182757 3.435863 5.226956 5.593805 3.890477 5.110895 3.370618 4.051228 3.095357 3.000918 5.571898 5.061846 0.000000 8.012999 10.215553 9.840844 4.737960 7.613558 6.812540 6.787535 5.265845 9.409444 8.176042 8.151584 9.187049 11.591665 10.533738 8.870235 9.732611 11.355960 3.422358 3.447575 2.879540 5.767703 6.619928 4.696589 5.851592 5.489692 3.990056 2.155739 1.089582 2.186728 4.473416 4.174061 5.486078 7.271653 5.275488 6.588485 5.228226 4.848659 7.735776 6.490075 2.555955 0.000000 10.483916 11.269655 10.909037 6.529886 7.588116 5.335209 8.821726 2.783642 11.273318 11.219717 10.886146 10.203164 12.789768 11.021246 10.668378 10.080778 12.443569 4.197999 2.177965 3.388546 5.490409 7.036036 5.235148 7.465937 7.798996 2.841725 4.901175 4.581863 3.321331 1.085144 2.280588 5.212271 7.595906 5.265732 8.407834 8.309777 6.997849 7.004094 4.395511 5.967913 5.495259 0.000000 11.743143 13.058604 12.870189 7.988010 9.767336 7.754706 10.141751 5.186221 12.728376 12.138350 12.168576 12.080412 14.619556 12.867372 12.381520 12.258365 14.429677 5.598044 3.285768 2.171304 7.533078 8.996146 6.995048 9.056777 9.045535 4.629551 5.601985 4.606829 3.220883 2.231473 1.087604 7.093643 9.550275 7.195747 10.007192 9.302998 8.142743 9.354637 6.908824 6.649513 5.049759 2.801182 0.000000 2.290298 4.302125 6.154570 6.763850 7.338959 8.470431 3.251403 9.769570 2.536887 0.993402 3.511211 4.903945 5.087015 4.910218 5.823236 7.424565 6.588926 8.197833 9.995334 10.881942 7.265620 6.289624 7.696440 5.621304 4.401429 9.281668 7.943383 8.788078 9.819743 11.196046 11.659729 6.957796 5.729226 8.631104 5.663383 4.344253 4.816052 8.149263 9.186848 7.255412 8.854180 11.689186 12.614063 0.000000 4.380810 2.309643 2.605815 7.430281 5.721534 7.820640 5.254780 10.216280 3.386774 5.650264 4.326160 2.669448 1.052891 3.558682 3.752154 3.922568 1.590693 9.432796 11.581956 13.310874 7.380058 5.867536 8.148655 6.003242 6.233844 10.343986 9.891602 11.181592 12.016006 12.743461 13.710766 7.737101 5.276362 8.528427 5.438544 6.663345 7.085763 6.503901 8.822793 9.275965 11.672389 12.846862 14.748777 5.728182 0.000000 2.775817 3.906786 2.339562 4.490028 4.267573 6.479334 3.517346 8.261801 3.589581 4.190165 1.529925 2.747946 4.202625 5.327259 1.044647 3.545829 3.281586 6.831687 9.159422 10.636819 5.591305 4.167754 5.658591 3.370887 3.693056 8.032631 6.957667 8.247646 9.314621 10.487846 11.276576 6.093722 4.223916 6.058237 2.448104 3.656052 4.786260 5.275890 7.325074 6.126962 8.585366 10.823500 12.359099 4.909756 3.815613 0.000000 5.140497 4.460001 2.311684 4.132403 1.429526 3.844968 4.654473 6.228506 5.330205 6.816811 4.825552 2.814063 5.141480 5.145997 2.909806 1.075670 3.706570 5.864620 7.943715 9.968117 3.796905 2.573082 4.374995 3.250292 4.534702 6.569548 6.713468 8.067190 8.654850 9.029177 10.157422 4.659958 2.819532 4.341600 2.883023 5.201333 5.191873 2.133599 4.776076 6.366157 8.812665 9.006675 11.190826 7.338615 4.655362 3.705866 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2558356 0.0593712 0.0547260</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= 337 337 338 338 338 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 26565 NPrTT= 134082 LenC2= 19926 LenP2D= 58144.</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= 366 RedAO= T EigKep= 1.65D-03 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 338 338 338 338 338 MxSgAt= 47 MxSgA2= 47.</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">-2666.43193552513</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2666.77435872145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.342423196316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.00025570681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.225896985361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2665.13609494060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.864160766207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.53907561182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.402980671218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.64411060835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105034996529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66225034550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018139737146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66370986379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001459518290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66391532407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000205460284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66395316029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037836217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66398217410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029013817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66398422441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002050308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66398493359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000709180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66398781815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002884562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66398795762</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000139463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66398796098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66398796167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66398796155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.66398796171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</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">-2667.66398796</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.660321151309e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.471858638846e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.176886999142e+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=      424904 IEndB=      424904 NGot=   402653184 MDV=   402379243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402379243 LenY=   402244846</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">1.10114489e+00 7.78006198e-01 -4.91539866e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">15 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029160671 0.082592054 -0.018026812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002869690 -0.086416224 -0.030274397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095721330 0.025931992 -0.012035293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000896110 -0.018053213 0.012097578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024287491 -0.009451152 0.032190221</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014598189 0.006709927 0.025164916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016797700 0.005727322 0.008382387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015171086 0.057429997 0.033542080</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003046878 0.023656489 -0.006028895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002241864 0.020913793 -0.046786244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.052998529 -0.110346781 0.007721570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014660577 0.005030775 0.011638243</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.044582819 -0.013001625 -0.012292571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001187283 0.143224404 0.043009002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003671557 -0.044986172 -0.042379662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038760266 0.011819746 0.028892997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.137684640 -0.032606555 0.031315222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009923287 -0.004854595 -0.016561983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001617898 -0.006791792 -0.007777925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004404427 -0.003134345 -0.008680536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006785344 0.004147098 -0.008233534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009784056 0.006629637 -0.019958684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009906579 -0.004480538 -0.006150727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008993564 -0.008079197 -0.001046069</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023975554 -0.006441910 -0.000338356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009003891 -0.048918069 -0.028859431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011156510 0.001591425 0.021086327</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015629245 -0.004383611 -0.024646549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001794861 0.013643205 0.012960049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011285302 -0.006344854 0.010131527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007557827 -0.012281044 0.000207139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004746527 -0.010784667 0.000382733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007830980 -0.010181702 -0.000168725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001209728 0.011943993 -0.005997667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002419237 0.013434076 -0.008478760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000265755 0.003451399 0.000923363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001952192 -0.005455963 0.005343768</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001405414 0.008623091 -0.006517248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000052205 -0.001805280 0.002859449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004800329 0.006366314 -0.002303990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001718259 0.000241047 0.002978912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000919055 0.006266899 0.004067228</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004098959 0.002803372 -0.003323153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000979945 -0.014425503 0.000427423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002094030 -0.002800503 -0.001488690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014432570 0.011101492 0.014932516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006124371 -0.007254249 0.008101248</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.143224404</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028554639</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79874641184</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79879057485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044163014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79878728370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003291157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79879143399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004150295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79879144975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79879151750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79879152260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79879152323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79879152332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</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">-2667.79879152</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.657590169464e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.451439164845e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.075489626876e+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=      424904 IEndB=      424904 NGot=   402653184 MDV=   402379243</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402379243 LenY=   402244846</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="366">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                     <array dataType="xsd:string" dictRef="x:label" size="366">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="366">-76.590819 -76.567985 -76.565238 -18.851673 -18.850441 -18.848286 -18.838911 -18.836395 -18.831654 -18.815199 -18.812353 -18.811159 -18.811092 -18.806139 -18.804077 -18.792854 -18.789890 -14.119062 -14.114052 -14.024350 -10.094983 -10.052736 -10.018944 -10.016418 -10.016073 -10.012689 -10.008546 -9.995670 -9.970797 -9.959076 -9.958239 -6.557809 -6.535239 -6.532887 -4.774727 -4.773953 -4.773676 -4.751977 -4.751665 -4.750895 -4.750131 -4.748797 -4.748559 -1.049974 -1.042946 -1.026189 -1.024175 -1.004326 -0.999279 -0.993242 -0.978191 -0.970628 -0.968581 -0.955970 -0.946962 -0.939753 -0.933674 -0.930047 -0.917731 -0.857356 -0.783666 -0.772179 -0.741384 -0.725507 -0.694856 -0.659076 -0.643143 -0.642442 -0.620123 -0.608786 -0.601089 -0.587454 -0.580489 -0.550807 -0.548675 -0.541357 -0.537646 -0.532826 -0.527019 -0.521104 -0.515439 -0.492770 -0.485288 -0.482685 -0.468520 -0.466248 -0.456073 -0.449388 -0.444272 -0.442358 -0.440429 -0.430320 -0.427723 -0.421753 -0.417332 -0.408529 -0.406240 -0.401383 -0.397259 -0.390646 -0.389806 -0.384608 -0.374788 -0.366911 -0.360753 -0.358177 -0.346844 -0.343702 -0.341253 -0.337827 -0.331289 -0.325343 -0.320928 -0.319857 -0.316470 -0.310618 -0.309499 -0.301439 -0.296489 -0.294925 -0.293915 -0.289944 -0.286678 -0.282239 -0.280680 -0.279421 -0.275962 -0.270195 -0.249589 -0.225937 -0.133982 -0.100756 -0.097498 -0.094323 -0.070807 -0.053982 -0.042234 -0.033949 -0.026526 -0.015677 -0.013074 0.002569 0.012867 0.024910 0.026980 0.031761 0.034949 0.042630 0.044765 0.051059 0.056831 0.065274 0.067242 0.075460 0.077488 0.080998 0.086006 0.089542 0.099138 0.102760 0.104674 0.109039 0.118348 0.130964 0.134355 0.135341 0.141183 0.146942 0.156788 0.162410 0.166808 0.173601 0.176248 0.180849 0.192598 0.195122 0.205727 0.213977 0.217959 0.233056 0.239010 0.244919 0.254559 0.258820 0.262819 0.276720 0.279678 0.283678 0.291906 0.295361 0.301461 0.304208 0.311140 0.318121 0.329825 0.331724 0.339181 0.343719 0.350016 0.350969 0.352186 0.354638 0.360385 0.363717 0.367371 0.370917 0.380675 0.382381 0.393633 0.399092 0.409233 0.417684 0.423477 0.430171 0.433818 0.441198 0.447849 0.460881 0.471834 0.481524 0.483475 0.486782 0.493271 0.512293 0.515250 0.526803 0.527094 0.535204 0.555564 0.562280 0.563422 0.565096 0.577874 0.583783 0.589886 0.593333 0.601575 0.606411 0.616891 0.621378 0.629884 0.642334 0.655058 0.659956 0.662606 0.667842 0.685665 0.694382 0.703182 0.707723 0.719569 0.725014 0.731248 0.749229 0.754973 0.765471 0.779019 0.784388 0.787427 0.793748 0.801694 0.815961 0.819102 0.825954 0.830872 0.837122 0.843127 0.850673 0.856844 0.867333 0.875470 0.886012 0.892272 0.910643 0.915538 0.937334 0.948569 0.957245 0.963370 0.970654 0.971595 0.978135 0.984098 1.002760 1.014996 1.020186 1.027095 1.042287 1.058591 1.070793 1.077387 1.085915 1.096182 1.119449 1.138014 1.146553 1.149234 1.173033 1.180147 1.207768 1.228042 1.262063 1.299363 1.319980 1.327208 1.344189 1.350851 1.363599 1.391572 1.422390 1.461698 1.497710 1.498015 1.536147 1.569644 1.573895 1.637087 1.640602 1.693049 1.726079 1.754078 1.765031 1.790453 4.518391 4.564126 4.570299 4.579738 4.600865 4.607725 4.643381 4.681628 4.683352 6.045987 6.105589 6.147752 22.274892 22.357206 22.388771 22.395820 22.461839 22.510067 22.512523 22.572471 22.593964 22.598693 22.659672 31.412333 31.446010 31.529784 41.335985 41.367189 41.386230 41.398392 41.426093 41.443453 41.453530 41.472433 41.482842 41.495003 41.501161 41.519045 41.524357 41.547657 166.368458 166.439776 166.490566</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="366">106.134119 106.134044 106.134054 29.117280 29.116920 29.117057 29.118196 29.116832 29.117371 29.116490 29.118055 29.117488 29.116251 29.115852 29.117450 29.118038 29.118501 22.044653 22.043252 22.046855 15.958327 15.959324 15.957732 15.957866 15.958700 15.957454 15.954797 15.956009 15.955773 15.954102 15.955531 15.612508 15.612150 15.611519 14.678266 14.679220 14.677857 14.680712 14.680262 14.674486 14.679895 14.677453 14.675734 2.458509 2.167216 2.434626 2.352084 2.529974 2.572704 2.703876 2.281955 2.441357 2.784003 2.773352 2.859292 2.899294 2.164256 2.841038 2.919824 2.109138 1.671248 1.838289 1.822611 1.837414 1.947371 2.190638 2.001734 1.716291 2.329805 1.733631 2.212200 1.804835 1.649842 1.714845 1.529649 1.671467 1.656943 1.982543 1.778557 1.701398 1.807674 1.550027 1.569830 1.485918 1.540945 1.873388 2.036665 1.490967 2.190007 2.039614 1.609691 2.229626 1.644833 2.150423 1.541956 2.312945 2.175970 1.624742 1.638577 1.894071 1.976794 2.029501 2.045800 2.101026 2.044581 1.902768 2.258422 2.286935 2.122123 2.241358 2.394038 2.281022 2.372289 2.281851 2.301226 2.353754 2.358588 2.343342 2.110928 2.180861 2.356851 2.416652 2.350651 1.888226 2.343036 2.387269 2.424752 1.958008 2.005992 1.540328 3.528005 3.551830 1.849248 1.923708 3.389653 2.847237 2.525161 2.870152 2.619647 1.817793 2.449294 2.675866 2.052477 2.502714 2.199688 2.420693 2.579667 2.299820 1.843296 2.026097 1.763081 2.211344 2.203613 2.355781 2.170733 1.993087 2.083939 2.149819 1.891140 1.547648 1.629272 1.880691 2.024198 1.853247 1.910697 1.979513 1.564411 1.770994 1.730295 1.932170 1.685485 2.208722 2.167881 2.067193 1.814361 2.096689 2.118917 1.597822 2.118681 2.043341 1.642405 1.596840 2.022787 1.904302 1.940330 1.572429 2.185210 1.468614 2.092099 1.766769 1.941035 1.772133 2.247961 2.099504 2.175698 2.074306 1.807847 2.480795 2.357423 2.198156 2.107934 1.906586 2.486254 1.980633 2.060567 2.627102 2.193631 2.100623 2.411629 2.153229 1.824978 2.185049 2.286021 2.390545 2.387207 2.204221 2.372280 2.378765 2.327067 2.509455 2.730361 2.210929 2.394210 2.530664 2.480517 2.306304 2.525569 2.681786 2.414815 2.411691 2.242906 2.727529 2.439879 2.560942 2.444585 2.256257 2.190910 2.399763 2.571570 2.381480 2.344965 2.631727 2.530229 2.366925 2.689254 2.491419 2.297683 2.689041 2.670631 2.607487 2.558751 2.604411 2.727287 2.687176 2.698057 2.737100 2.777945 2.847574 2.742302 2.721965 2.894772 2.739776 2.864401 2.730441 2.857428 2.825018 2.832569 2.604474 2.808438 2.813720 2.891579 2.866053 2.710367 2.833869 2.901702 2.928727 3.067413 2.900700 3.017708 3.055658 2.880924 2.973032 2.959184 3.167345 3.011623 3.123740 3.097677 3.056176 2.959491 2.930940 2.855803 3.022568 2.834802 3.010606 2.941356 3.084638 3.247185 3.233058 2.925300 3.213148 3.240808 3.538605 3.401585 4.216106 3.184539 3.586193 3.633951 4.614003 3.414332 4.755254 4.174187 4.887422 4.247802 4.612663 4.676592 4.615370 5.200688 4.989953 4.947384 5.150053 5.340551 5.313410 5.305551 11.444059 11.471666 11.456061 11.471673 11.475025 11.479280 11.522829 11.518167 11.537095 25.342400 25.368091 25.377016 57.399675 57.400135 57.407127 57.408982 57.405044 57.400054 57.398882 57.393584 57.374418 57.393285 57.393792 80.073747 80.073151 80.068824 105.856575 105.855029 105.851832 105.852279 105.851086 105.848927 105.847896 105.848894 105.847830 105.843525 105.843227 105.842252 105.842351 105.842914 431.258334 431.336141 431.402733</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.657590169464D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT45410.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T21:05:34.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">P P P O O O O O O O O O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">1.580656 1.573509 1.519687 -0.259744 -0.494864 -0.462067 -0.497178 -0.243256 -0.835247 -0.662041 -0.642699 -0.880825 -0.673831 -0.534641 -0.736145 -0.711881 -0.560423 -0.276669 -0.295054 -0.081054 -0.227740 -0.103884 -0.078886 -0.118061 -0.376035 0.246502 -0.066993 -0.301434 0.205150 -0.151069 -0.317761 0.320321 0.297329 0.307239 0.356984 0.267893 0.260434 0.395129 0.384097 0.297614 0.257555 0.289642 0.266684 0.431224 0.423074 0.451142 0.457618</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="236">-0.13398 -0.10076 -0.09750 -0.09432 -0.07081 -0.05398 -0.04223 -0.03395 -0.02653 -0.01568 -0.01307 0.00257 0.01287 0.02491 0.02698 0.03176 0.03495 0.04263 0.04476 0.05106 0.05683 0.06527 0.06724 0.07546 0.07749 0.08100 0.08601 0.08954 0.09914 0.10276 0.10467 0.10904 0.11835 0.13096 0.13436 0.13534 0.14118 0.14694 0.15679 0.16241 0.16681 0.17360 0.17625 0.18085 0.19260 0.19512 0.20573 0.21398 0.21796 0.23306 0.23901 0.24492 0.25456 0.25882 0.26282 0.27672 0.27968 0.28368 0.29191 0.29536 0.30146 0.30421 0.31114 0.31812 0.32982 0.33172 0.33918 0.34372 0.35002 0.35097 0.35219 0.35464 0.36039 0.36372 0.36737 0.37092 0.38068 0.38238 0.39363 0.39909 0.40923 0.41768 0.42348 0.43017 0.43382 0.44120 0.44785 0.46088 0.47183 0.48152 0.48347 0.48678 0.49327 0.51229 0.51525 0.52680 0.52709 0.53520 0.55556 0.56228 0.56342 0.56510 0.57787 0.58378 0.58989 0.59333 0.60158 0.60641 0.61689 0.62138 0.62988 0.64233 0.65506 0.65996 0.66261 0.66784 0.68567 0.69438 0.70318 0.70772 0.71957 0.72501 0.73125 0.74923 0.75497 0.76547 0.77902 0.78439 0.78743 0.79375 0.80169 0.81596 0.81910 0.82595 0.83087 0.83712 0.84313 0.85067 0.85684 0.86733 0.87547 0.88601 0.89227 0.91064 0.91554 0.93733 0.94857 0.95725 0.96337 0.97065 0.97159 0.97814 0.98410 1.00276 1.01500 1.02019 1.02709 1.04229 1.05859 1.07079 1.07739 1.08592 1.09618 1.11945 1.13801 1.14655 1.14923 1.17303 1.18015 1.20777 1.22804 1.26206 1.29936 1.31998 1.32721 1.34419 1.35085 1.36360 1.39157 1.42239 1.46170 1.49771 1.49801 1.53615 1.56964 1.57390 1.63709 1.64060 1.69305 1.72608 1.75408 1.76503 1.79045 4.51839 4.56413 4.57030 4.57974 4.60087 4.60773 4.64338 4.68163 4.68335 6.04599 6.10559 6.14775 22.27489 22.35721 22.38877 22.39582 22.46184 22.51007 22.51252 22.57247 22.59396 22.59869 22.65967 31.41233 31.44601 31.52978 41.33599 41.36719 41.38623 41.39839 41.42609 41.44345 41.45353 41.47243 41.48284 41.49500 41.50116 41.51905 41.52436 41.54766 166.36846 166.43978 166.49057</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="366">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.74688821e+00 -4.59193593e-01 -1.72397032e+00</array>
                  </module>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H16N3O14P3)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.7468882 -0.4591936 -1.7239703</array>
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                        id="a6"
                        x3="1.90560884"
                        y3="1.59851157"
                        z3="1.99306558"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.0242937"
                        y3="0.82965588"
                        z3="-1.41627894"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.21886398"
                        y3="0.92931328"
                        z3="0.8635827"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.53324675"
                        y3="1.64188364"
                        z3="-1.02477744"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.08435286"
                        y3="0.18162831"
                        z3="-3.13058156"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.88291129"
                        y3="-1.12490707"
                        z3="-0.75740237"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-3.36705035"
                        y3="1.30015819"
                        z3="1.27542093"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-5.95353168"
                        y3="2.14424272"
                        z3="1.26955075"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-3.9716747"
                        y3="3.93769573"
                        z3="0.41375999"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-3.41384083"
                        y3="-1.32762502"
                        z3="1.74219269"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.509563"
                        y3="0.29450098"
                        z3="3.63064834"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-5.23481458"
                        y3="0.40262487"
                        z3="3.04600829"/>
                  <atom elementType="N"
                        id="a18"
                        x3="2.94997019"
                        y3="-0.5201891"
                        z3="-0.49272843"/>
                  <atom elementType="N"
                        id="a19"
                        x3="5.13635736"
                        y3="0.06921167"
                        z3="-1.12087658"/>
                  <atom elementType="N"
                        id="a20"
                        x3="6.21325366"
                        y3="-0.65261646"
                        z3="-3.00663556"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.34352675"
                        y3="1.00892432"
                        z3="0.79489293"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.17101516"
                        y3="0.79910057"
                        z3="1.04901048"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.86455313"
                        y3="-0.44896932"
                        z3="0.54916861"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.52548864"
                        y3="-0.42729313"
                        z3="0.19771355"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.88851754"
                        y3="-0.1181944"
                        z3="-1.27617242"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.10717331"
                        y3="0.20450941"
                        z3="-0.18046037"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.82724188"
                        y3="-1.3479987"
                        z3="-1.62603672"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.85132192"
                        y3="-1.46429495"
                        z3="-2.53904602"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.0619883"
                        y3="-0.73788179"
                        z3="-2.31140541"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.40467042"
                        y3="0.668718"
                        z3="-1.10758287"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.0372058"
                        y3="0.21096101"
                        z3="-2.2652048"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.51397959"
                        y3="1.64168738"
                        z3="-0.09682311"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.79299289"
                        y3="1.67654742"
                        z3="0.8086007"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.27533075"
                        y3="-0.86126987"
                        z3="1.4910464"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.28802152"
                        y3="-1.05512553"
                        z3="0.68519749"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.10160058"
                        y3="-1.06955144"
                        z3="-1.79610979"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.06144717"
                        y3="0.3984187"
                        z3="-1.79162711"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.51088925"
                        y3="0.91371706"
                        z3="2.92219911"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.90715357"
                        y3="1.54342949"
                        z3="1.88357651"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.88253839"
                        y3="-1.88571952"
                        z3="-1.69600242"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.76040767"
                        y3="-2.10438924"
                        z3="-3.41608855"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.7128279"
                        y3="1.33158772"
                        z3="-0.30559807"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.03982784"
                        y3="0.45251848"
                        z3="-2.61057691"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.5325612"
                        y3="0.99710873"
                        z3="-3.4783591"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.91336103"
                        y3="1.45241716"
                        z3="2.06223206"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.71469252"
                        y3="-1.37317551"
                        z3="0.74284272"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.5312503"
                        y3="0.35565145"
                        z3="3.18766968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">491.0506829999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N3O14P3/c15-8-6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17/h1-4,6,8-10,15-16,18-19,21,23H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,27,30,25,24,29,22,21,23,26,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,11.3,12.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOO1OOO1OOO1OOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s6;s5s21;s4s18s21;s4s22;s7s24;s8s18s19;s18;s27;s19s20s28;s19;s20s30;s21;s22;s23;s24;s25;s25;s5;s6;s27;s28;s30;s31;s10;s13;s15;s16;/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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189155</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H16N3O14P3)]</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="-3.64879"
                        y3="0.26703"
                        z3="-1.49559"/>
                  <atom elementType="P"
                        id="a2"
                        x3="-4.46644"
                        y3="2.45662"
                        z3="0.56809"/>
                  <atom elementType="P"
                        id="a3"
                        x3="-3.74124"
                        y3="0.10137"
                        z3="2.55904"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.73104"
                        y3="-1.25137"
                        z3="0.1256"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.29083"
                        y3="0.48214"
                        z3="2.48845"/>
                  <atom elementType="O"
                        id="a6"
                        x3="1.90561"
                        y3="1.59851"
                        z3="1.99307"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-2.02429"
                        y3="0.82966"
                        z3="-1.41628"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.21886"
                        y3="0.92931"
                        z3="0.86358"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.53325"
                        y3="1.64188"
                        z3="-1.02478"/>
                  <atom elementType="O"
                        id="a10"
                        x3="-4.08435"
                        y3="0.18163"
                        z3="-3.13058"/>
                  <atom elementType="O"
                        id="a11"
                        x3="-3.88291"
                        y3="-1.12491"
                        z3="-0.7574"/>
                  <atom elementType="O"
                        id="a12"
                        x3="-3.36705"
                        y3="1.30016"
                        z3="1.27542"/>
                  <atom elementType="O"
                        id="a13"
                        x3="-5.95353"
                        y3="2.14424"
                        z3="1.26955"/>
                  <atom elementType="O"
                        id="a14"
                        x3="-3.97168"
                        y3="3.9377"
                        z3="0.41376"/>
                  <atom elementType="O"
                        id="a15"
                        x3="-3.41384"
                        y3="-1.32763"
                        z3="1.74219"/>
                  <atom elementType="O"
                        id="a16"
                        x3="-2.50956"
                        y3="0.2945"
                        z3="3.63065"/>
                  <atom elementType="O"
                        id="a17"
                        x3="-5.23482"
                        y3="0.40263"
                        z3="3.04601"/>
                  <atom elementType="N"
                        id="a18"
                        x3="2.94997"
                        y3="-0.52019"
                        z3="-0.49273"/>
                  <atom elementType="N"
                        id="a19"
                        x3="5.13636"
                        y3="0.06921"
                        z3="-1.12088"/>
                  <atom elementType="N"
                        id="a20"
                        x3="6.21325"
                        y3="-0.65262"
                        z3="-3.00664"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.34353"
                        y3="1.00892"
                        z3="0.79489"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.17102"
                        y3="0.7991"
                        z3="1.04901"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.86455"
                        y3="-0.44897"
                        z3="0.54917"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-0.52549"
                        y3="-0.42729"
                        z3="0.19771"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-0.88852"
                        y3="-0.11819"
                        z3="-1.27617"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.10717"
                        y3="0.20451"
                        z3="-0.18046"/>
                  <atom elementType="C"
                        id="a27"
                        x3="2.82724"
                        y3="-1.3480"
                        z3="-1.62604"/>
                  <atom elementType="C"
                        id="a28"
                        x3="3.85132"
                        y3="-1.4643"
                        z3="-2.53905"/>
                  <atom elementType="C"
                        id="a29"
                        x3="5.06199"
                        y3="-0.73788"
                        z3="-2.31141"/>
                  <atom elementType="C"
                        id="a30"
                        x3="6.40467"
                        y3="0.66872"
                        z3="-1.10758"/>
                  <atom elementType="C"
                        id="a31"
                        x3="7.03721"
                        y3="0.21096"
                        z3="-2.2652"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.51398"
                        y3="1.64169"
                        z3="-0.09682"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.79299"
                        y3="1.67655"
                        z3="0.8086"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.27533"
                        y3="-0.86127"
                        z3="1.49105"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.28802"
                        y3="-1.05513"
                        z3="0.6852"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.1016"
                        y3="-1.06955"
                        z3="-1.79611"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.06145"
                        y3="0.39842"
                        z3="-1.79163"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.51089"
                        y3="0.91372"
                        z3="2.9222"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.90715"
                        y3="1.54343"
                        z3="1.88358"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.88254"
                        y3="-1.88572"
                        z3="-1.6960"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.76041"
                        y3="-2.10439"
                        z3="-3.41609"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.71283"
                        y3="1.33159"
                        z3="-0.3056"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.03983"
                        y3="0.45252"
                        z3="-2.61058"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.53256"
                        y3="0.99711"
                        z3="-3.47836"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.91336"
                        y3="1.45242"
                        z3="2.06223"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.71469"
                        y3="-1.37318"
                        z3="0.74284"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.53125"
                        y3="0.35565"
                        z3="3.18767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
               </bondArray>
               <formula concise="C 11 H 16 N 3 O 14 P 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">491.0506829999999</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/C11H16N3O14P3/c15-8-6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17/h1-4,6,8-10,15-16,18-19,21,23H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,27,30,25,24,29,22,21,23,26,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,11.3,12.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOO1OOO1OOO1OOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s6;s5s21;s4s18s21;s4s22;s7s24;s8s18s19;s18;s27;s19s20s28;s19;s20s30;s21;s22;s23;s24;s25;s25;s5;s6;s27;s28;s30;s31;s10;s13;s15;s16;/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-24408.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=000189155-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">000189155</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">31 31 31 16 16 16 16 16 16 16 16 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000450 0.000131 0.052433 0.013023</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.764203e-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">4113.5129669906</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">844</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">366</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">130</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">130</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-3.648791"
                                 y3="0.267025"
                                 z3="-1.495585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-4.466443"
                                 y3="2.456617"
                                 z3="0.56809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.741238"
                                 y3="0.101367"
                                 z3="2.55904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.731039"
                                 y3="-1.251372"
                                 z3="0.125599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.29083"
                                 y3="0.48214"
                                 z3="2.488453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.905609"
                                 y3="1.598512"
                                 z3="1.993066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.024294"
                                 y3="0.829656"
                                 z3="-1.416279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.218864"
                                 y3="0.929313"
                                 z3="0.863583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.533247"
                                 y3="1.641884"
                                 z3="-1.024777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-4.084353"
                                 y3="0.181628"
                                 z3="-3.130582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-3.882911"
                                 y3="-1.124907"
                                 z3="-0.757402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-3.36705"
                                 y3="1.300158"
                                 z3="1.275421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-5.953532"
                                 y3="2.144243"
                                 z3="1.269551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-3.971675"
                                 y3="3.937696"
                                 z3="0.41376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-3.413841"
                                 y3="-1.327625"
                                 z3="1.742193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.509563"
                                 y3="0.294501"
                                 z3="3.630648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-5.234815"
                                 y3="0.402625"
                                 z3="3.046008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="2.94997"
                                 y3="-0.520189"
                                 z3="-0.492728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="5.136357"
                                 y3="0.069212"
                                 z3="-1.120877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="6.213254"
                                 y3="-0.652616"
                                 z3="-3.006636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.343527"
                                 y3="1.008924"
                                 z3="0.794893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.171015"
                                 y3="0.799101"
                                 z3="1.04901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.864553"
                                 y3="-0.448969"
                                 z3="0.549169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-0.525489"
                                 y3="-0.427293"
                                 z3="0.197714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.888518"
                                 y3="-0.118194"
                                 z3="-1.276172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.107173"
                                 y3="0.204509"
                                 z3="-0.18046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="2.827242"
                                 y3="-1.347999"
                                 z3="-1.626037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="3.851322"
                                 y3="-1.464295"
                                 z3="-2.539046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="5.061988"
                                 y3="-0.737882"
                                 z3="-2.311405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.40467"
                                 y3="0.668718"
                                 z3="-1.107583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.037206"
                                 y3="0.210961"
                                 z3="-2.265205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.51398"
                                 y3="1.641687"
                                 z3="-0.096823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.792993"
                                 y3="1.676547"
                                 z3="0.808601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.275331"
                                 y3="-0.86127"
                                 z3="1.491046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.288022"
                                 y3="-1.055126"
                                 z3="0.685197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.101601"
                                 y3="-1.069551"
                                 z3="-1.79611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.061447"
                                 y3="0.398419"
                                 z3="-1.791627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.510889"
                                 y3="0.913717"
                                 z3="2.922199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.907154"
                                 y3="1.543429"
                                 z3="1.883577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.882538"
                                 y3="-1.88572"
                                 z3="-1.696002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.760408"
                                 y3="-2.104389"
                                 z3="-3.416089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.712828"
                                 y3="1.331588"
                                 z3="-0.305598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.039828"
                                 y3="0.452518"
                                 z3="-2.610577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.532561"
                                 y3="0.997109"
                                 z3="-3.478359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.913361"
                                 y3="1.452417"
                                 z3="2.062232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-3.714693"
                                 y3="-1.373176"
                                 z3="0.742843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.53125"
                                 y3="0.355651"
                                 z3="3.18767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 3 O 14 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">491.0506829999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N3O14P3/c15-8-6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17/h1-4,6,8-10,15-16,18-19,21,23H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,27,30,25,24,29,22,21,23,26,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,11.3,12.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOO1OOO1OOO1OOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s6;s5s21;s4s18s21;s4s22;s7s24;s8s18s19;s18;s27;s19s20s28;s19;s20s30;s21;s22;s23;s24;s25;s25;s5;s6;s27;s28;s30;s31;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 3.117952 0.000000 4.059061 3.168124 0.000000 4.910873 6.399906 5.268093 0.000000 5.214857 5.002209 3.472072 3.103604 0.000000 6.692899 6.585586 5.869297 3.604010 2.513173 0.000000 1.720998 3.542431 4.391066 3.781524 4.286327 5.259174 0.000000 8.240406 8.823521 8.180666 4.179106 4.814302 2.659832 6.647159 0.000000 1.701223 1.790385 3.980479 6.116126 5.629022 7.111127 2.666052 8.981821 0.000000 1.694173 4.359099 5.700524 5.987003 6.786360 8.008681 2.757285 9.244231 2.601590 0.000000 1.592859 3.863257 3.538730 4.699385 5.101100 6.963408 2.776489 8.513881 2.854743 2.716541 0.000000 2.970727 1.745388 1.795771 4.962533 3.406425 5.329631 3.044604 7.606131 2.601481 4.602010 3.206154 0.000000 4.059773 1.673636 3.275724 7.584347 6.026152 7.911219 4.937685 10.252732 2.744725 5.167868 4.368450 2.720736 0.000000 4.150142 1.569142 4.401448 7.008922 5.458373 6.519851 4.098933 8.737141 2.766858 5.165569 5.197062 2.839831 2.806530 0.000000 3.616810 4.099631 1.678227 4.449632 3.685831 6.076328 4.069478 8.007741 4.210365 5.145033 2.551293 2.669327 4.327504 5.458893 0.000000 5.251367 4.228875 1.643979 5.017628 2.502518 4.886293 5.098367 7.302833 5.252021 6.943121 4.812046 2.700690 4.566974 5.075333 2.648636 0.000000 4.812476 3.308981 1.599583 6.845138 4.975960 7.316043 5.513783 9.716606 4.312685 6.286706 4.315892 2.725636 2.589515 4.584864 2.830132 2.789354 0.000000 6.720794 8.061631 7.380507 2.416736 4.516070 3.429104 5.236252 2.355998 7.807443 7.545364 6.864692 6.807698 9.459237 8.282731 6.793005 6.890025 8.964650 0.000000 8.795360 10.038231 9.610126 4.764921 6.530860 4.740584 7.206973 2.349393 9.797131 9.437852 9.105231 8.919944 11.532803 10.013817 9.124374 9.004879 11.181919 2.349947 0.000000 10.019428 11.683404 11.429661 6.342246 8.589923 6.972833 8.519599 4.632352 11.166010 10.332088 10.354451 10.673873 13.196169 11.683443 10.755834 11.001732 12.992549 4.121443 2.288412 0.000000 5.542557 5.991912 5.458087 2.435577 2.411798 1.448851 4.032820 2.877259 6.184522 6.749493 5.854785 4.743971 7.400089 6.080653 5.384179 4.837170 6.979234 2.564530 4.351872 6.397388 0.000000 4.342004 4.629184 3.938720 2.422979 1.478789 2.417161 3.084352 4.395722 4.903055 5.758861 4.554460 3.242986 5.941006 4.969843 3.939465 3.519699 5.457771 3.722637 5.780082 7.701600 1.549980 0.000000 5.923734 6.965938 5.980581 1.451935 3.045236 2.505734 4.541035 2.746142 6.912367 7.023368 5.932737 5.563862 8.268383 7.302241 5.482407 5.401958 7.573668 1.506238 3.709753 5.621069 1.567578 2.439479 0.000000 3.619994 4.897472 4.024473 1.504383 2.475807 3.638325 2.536003 4.979222 4.673125 4.910586 3.559662 3.495713 6.101253 5.565609 3.396850 4.030207 5.565905 3.544595 5.834527 7.465205 2.431576 1.534405 2.415842 0.000000 2.795647 4.778337 4.784879 2.423225 3.858761 4.630566 1.485946 5.635705 4.055259 3.707033 3.201403 3.829552 6.103580 5.367678 4.117099 5.184109 6.151649 3.938194 6.029789 7.329071 3.246803 2.600521 3.319741 1.549088 0.000000 7.866921 8.896022 8.313426 3.689382 5.151952 3.393279 6.285932 1.275869 8.799760 8.706598 8.120446 7.693117 10.348086 8.919505 7.912628 7.636350 9.885448 1.400649 1.400682 3.627328 3.039101 4.490883 2.447189 4.690815 5.124612 0.000000 6.675652 8.513938 7.922150 2.733429 5.477299 4.757020 5.321990 3.649790 7.967290 7.236958 6.769819 7.334879 9.883429 8.850120 7.092003 7.668900 9.481005 1.408801 2.756027 3.722189 3.690176 4.555816 2.542940 3.926140 3.929593 2.477539 0.000000 7.767752 9.706341 9.278402 4.108751 6.798660 5.805741 6.406690 4.176402 9.068757 8.126125 7.944042 8.619585 11.120347 9.954891 8.433877 9.034343 10.827562 2.427177 2.452379 2.540903 4.849845 5.846050 3.809883 5.265140 5.086543 2.900568 1.376899 0.000000 8.806422 10.454057 10.095661 4.995976 7.292445 5.826657 7.312579 3.683876 9.969315 9.228873 9.087130 9.384434 11.936146 10.530652 9.413773 9.679989 11.663052 2.795639 1.440239 1.347602 5.150473 6.406171 4.299994 6.132866 6.071593 2.518074 2.415794 1.430108 0.000000 10.068961 11.143858 10.803030 6.115355 7.602368 5.542571 8.436150 2.954852 10.981436 10.693427 10.448638 10.077893 12.670955 10.984955 10.416802 10.102199 12.361259 3.704929 1.402926 2.321415 5.417594 6.921526 4.960515 7.136676 7.337455 2.520623 4.139316 3.621936 2.287030 0.000000 10.713822 12.058378 11.809327 6.900877 8.739045 6.811127 9.122184 4.271814 11.724401 11.155215 11.104367 11.044045 13.601153 11.927316 11.298268 11.220912 13.373415 4.514616 2.223242 1.405127 6.512981 7.955399 5.925584 7.979204 7.993975 3.596011 4.534610 3.609893 2.191785 1.396328 0.000000 5.522720 6.072205 6.086338 3.005372 3.359396 2.126705 3.862608 2.957407 6.118011 6.532748 6.100561 5.081747 7.608106 5.968648 6.040051 5.647818 7.547112 2.625360 4.079581 5.984481 1.106617 2.205015 2.216089 2.920079 3.203130 2.965995 3.605742 4.590724 4.811973 5.087942 6.103678 0.000000 3.930853 3.763056 3.773245 3.370738 2.121480 2.948135 2.680190 5.067553 4.165570 5.346494 4.455121 2.642983 5.202151 3.920805 4.094568 3.580588 5.134068 4.530881 6.439224 8.310748 2.238443 1.102073 3.412869 2.207008 2.752544 5.211215 5.308620 6.530030 7.060078 7.516238 8.538632 2.478534 0.000000 6.729653 7.570452 6.185983 2.097966 3.063454 2.537567 5.458804 2.716103 7.678013 7.930489 6.561171 6.046051 8.763353 7.950830 5.713776 5.367394 7.772878 2.122930 3.984145 5.981632 2.202388 2.989454 1.107187 3.115387 4.268442 2.699160 3.202767 4.369099 4.715858 5.113235 6.159103 3.060356 4.039908 0.000000 3.475216 4.737976 3.296518 2.104345 2.570858 4.353343 2.917311 5.856246 4.552951 4.889703 2.969749 3.196574 5.687215 5.674852 2.389687 3.462562 4.824484 4.431054 6.767473 8.370232 3.346250 2.195045 3.213201 1.101486 2.210071 5.607510 4.728951 6.080791 7.028719 8.084752 8.922851 3.966809 2.778906 3.658477 0.000000 2.892218 5.417145 5.225520 2.661690 4.628453 5.524466 2.145372 6.275091 4.441062 3.499010 2.969455 4.492447 6.577840 6.180079 4.234695 5.769982 6.534284 4.291367 6.376899 7.426056 4.124561 3.528818 3.831909 2.172495 1.104907 5.600436 3.942368 5.023865 6.193978 7.735616 8.252269 4.132754 3.797474 4.717250 2.488342 0.000000 3.601936 5.404483 5.705910 2.650585 4.287040 4.430963 2.044412 5.064884 4.704387 4.245418 4.241902 4.598579 6.865521 5.716651 5.167752 5.950222 7.082829 3.405820 5.251233 6.477098 3.006119 2.870848 3.147518 2.203319 1.103009 4.473349 3.379633 4.397511 5.273607 6.507814 7.116902 2.626794 2.988303 4.221764 3.122809 1.799132 0.000000 6.102292 5.718059 4.344235 3.543593 1.008537 1.810380 5.025596 4.241134 6.446096 7.634681 6.082839 4.230795 6.784849 5.960713 4.671138 3.163615 5.769719 4.434741 6.201178 8.373855 2.286434 1.996739 3.052964 3.208614 4.544172 4.802367 5.582768 6.829248 7.129579 7.143936 8.366352 3.263530 2.597944 2.883060 3.480891 5.366183 4.776322 0.000000 7.485209 7.545485 6.836440 3.954349 3.423348 1.009017 5.976429 1.771471 7.989229 8.710767 7.758851 6.308302 8.902234 7.430422 6.943912 5.826912 8.303273 3.147567 4.021120 6.298182 1.978853 3.275004 2.614825 4.302199 5.210771 2.737335 4.547981 5.431156 5.238851 4.684525 6.003765 2.423339 3.855435 2.517113 5.078199 6.036380 4.861148 2.686514 0.000000 5.938862 8.018202 7.326715 2.246459 5.276358 5.074409 4.766010 4.464785 7.352335 6.475781 5.890688 6.821829 9.297263 8.522622 6.339108 7.239967 8.853242 2.109965 3.839253 4.689713 3.856690 4.354358 2.665590 3.392899 3.313481 3.408068 1.089268 2.182758 3.435863 5.226956 5.593806 3.890477 5.110895 3.370617 4.051228 3.095358 3.000919 5.571898 5.061846 0.000000 8.013000 10.215554 9.840844 4.737960 7.613559 6.812541 6.787535 5.265845 9.409445 8.176042 8.151584 9.187049 11.591666 10.533738 8.870236 9.732611 11.355961 3.422359 3.447575 2.879540 5.767703 6.619928 4.696589 5.851593 5.489693 3.990057 2.155739 1.089583 2.186728 4.473415 4.174061 5.486078 7.271653 5.275488 6.588486 5.228227 4.848660 7.735776 6.490075 2.555956 0.000000 10.483917 11.269655 10.909037 6.529886 7.588116 5.335209 8.821726 2.783643 11.273318 11.219717 10.886146 10.203164 12.789768 11.021247 10.668378 10.080778 12.443569 4.197999 2.177966 3.388546 5.490409 7.036036 5.235149 7.465937 7.798996 2.841726 4.901176 4.581863 3.321331 1.085144 2.280589 5.212271 7.595906 5.265732 8.407834 8.309777 6.997849 7.004094 4.395511 5.967914 5.495259 0.000000 11.743144 13.058604 12.870189 7.988010 9.767336 7.754707 10.141752 5.186221 12.728376 12.138350 12.168576 12.080411 14.619557 12.867373 12.381520 12.258365 14.429677 5.598044 3.285768 2.171303 7.533078 8.996146 6.995048 9.056778 9.045535 4.629552 5.601985 4.606829 3.220883 2.231474 1.087604 7.093643 9.550275 7.195747 10.007193 9.302998 8.142743 9.354637 6.908824 6.649513 5.049758 2.801182 0.000000 2.290298 4.302126 6.154570 6.763850 7.338959 8.470432 3.251402 9.769570 2.536888 0.993402 3.511211 4.903945 5.087015 4.910217 5.823237 7.424565 6.588925 8.197832 9.995333 10.881942 7.265620 6.289623 7.696440 5.621304 4.401429 9.281668 7.943383 8.788078 9.819743 11.196046 11.659729 6.957796 5.729226 8.631104 5.663382 4.344253 4.816052 8.149263 9.186848 7.255411 8.854180 11.689186 12.614063 0.000000 4.380810 2.309643 2.605815 7.430281 5.721534 7.820641 5.254780 10.216280 3.386774 5.650265 4.326160 2.669448 1.052891 3.558682 3.752154 3.922568 1.590693 9.432796 11.581956 13.310874 7.380058 5.867536 8.148655 6.003241 6.233844 10.343986 9.891602 11.181592 12.016006 12.743461 13.710766 7.737101 5.276362 8.528428 5.438544 6.663344 7.085763 6.503901 8.822794 9.275965 11.672389 12.846862 14.748777 5.728181 0.000000 2.775817 3.906787 2.339563 4.490029 4.267574 6.479335 3.517346 8.261801 3.589582 4.190165 1.529925 2.747946 4.202625 5.327260 1.044647 3.545829 3.281586 6.831688 9.159423 10.636820 5.591306 4.167755 5.658591 3.370887 3.693057 8.032631 6.957668 8.247647 9.314621 10.487846 11.276576 6.093723 4.223916 6.058238 2.448104 3.656053 4.786261 5.275890 7.325075 6.126962 8.585367 10.823501 12.359100 4.909756 3.815613 0.000000 5.140497 4.460002 2.311684 4.132403 1.429526 3.844968 4.654473 6.228505 5.330206 6.816812 4.825552 2.814063 5.141480 5.145998 2.909806 1.075670 3.706571 5.864619 7.943715 9.968118 3.796905 2.573083 4.374995 3.250291 4.534702 6.569548 6.713468 8.067190 8.654850 9.029177 10.157422 4.659958 2.819532 4.341600 2.883023 5.201333 5.191873 2.133599 4.776076 6.366156 8.812666 9.006675 11.190826 7.338616 4.655363 3.705866 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H16N3O14P3</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="-2.636207"
                                 y3="2.269994"
                                 z3="-0.167896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-4.154275"
                                 y3="0.172082"
                                 z3="1.568725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a3"
                                 x3="-3.5874"
                                 y3="-1.586233"
                                 z3="-1.004986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.441871"
                                 y3="-0.106385"
                                 z3="-1.523911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.281158"
                                 y3="-2.380834"
                                 z3="-0.303087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.810807"
                                 y3="-2.574742"
                                 z3="1.076086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.152673"
                                 y3="1.734333"
                                 z3="0.5206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.380171"
                                 y3="-1.93784"
                                 z3="0.816409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.768887"
                                 y3="1.83348"
                                 z3="1.024015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.690948"
                                 y3="3.957087"
                                 z3="-0.023176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="-2.847072"
                                 y3="1.808174"
                                 z3="-1.677684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a12"
                                 x3="-3.09776"
                                 y3="-0.605673"
                                 z3="0.41753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a13"
                                 x3="-5.706529"
                                 y3="-0.110452"
                                 z3="1.010388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a14"
                                 x3="-3.829576"
                                 y3="-0.001369"
                                 z3="3.094076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a15"
                                 x3="-2.911618"
                                 y3="-0.678566"
                                 z3="-2.244302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a16"
                                 x3="-2.653221"
                                 y3="-2.933062"
                                 z3="-0.878376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a17"
                                 x3="-5.177007"
                                 y3="-1.746164"
                                 z3="-0.926011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a18"
                                 x3="3.631187"
                                 y3="-0.133757"
                                 z3="-0.500798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a19"
                                 x3="5.809116"
                                 y3="-0.124339"
                                 z3="0.381693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a20"
                                 x3="7.353311"
                                 y3="1.537584"
                                 z3="0.081185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.602428"
                                 y3="-1.208158"
                                 z3="0.642273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.107999"
                                 y3="-1.068115"
                                 z3="0.255609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.344919"
                                 y3="-0.891382"
                                 z3="-0.701475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.105723"
                                 y3="0.004531"
                                 z3="-0.841581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="0.036102"
                                 y3="1.464774"
                                 z3="-0.329217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.59124"
                                 y3="-0.80643"
                                 z3="0.265771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="3.864063"
                                 y3="1.100441"
                                 z3="-1.138955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="5.068625"
                                 y3="1.75472"
                                 z3="-1.009341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.098623"
                                 y3="1.150684"
                                 z3="-0.222287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="6.957651"
                                 y3="-0.518041"
                                 z3="1.084592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="7.879827"
                                 y3="0.510906"
                                 z3="0.883118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.881321"
                                 y3="-0.478177"
                                 z3="1.425821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.552789"
                                 y3="-0.812826"
                                 z3="1.099855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.589651"
                                 y3="-1.836641"
                                 z3="-1.223447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.658776"
                                 y3="-0.1983"
                                 z3="-1.608178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.06366"
                                 y3="2.147221"
                                 z3="-1.197736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.883244"
                                 y3="1.694831"
                                 z3="0.338657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.345578"
                                 y3="-3.046233"
                                 z3="0.123051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.810871"
                                 y3="-2.696747"
                                 z3="1.131789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.033208"
                                 y3="1.464149"
                                 z3="-1.742197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.252707"
                                 y3="2.708812"
                                 z3="-1.502303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.997261"
                                 y3="-1.454059"
                                 z3="1.632168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.89469"
                                 y3="0.574364"
                                 z3="1.269005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-3.152342"
                                 y3="4.283513"
                                 z3="0.793776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-5.752545"
                                 y3="-0.786364"
                                 z3="0.204406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-2.979428"
                                 y3="0.359827"
                                 z3="-2.152493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.617768"
                                 y3="-2.744921"
                                 z3="-0.655875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a38" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a39" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a10 a44" order="S"/>
                           <bond atomRefs2="a13 a45" order="S"/>
                           <bond atomRefs2="a15 a46" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a26" order="S"/>
                           <bond atomRefs2="a20 a31" order="S"/>
                           <bond atomRefs2="a20 a29" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                           <bond atomRefs2="a23 a34" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a35" order="S"/>
                           <bond atomRefs2="a25 a36" order="S"/>
                           <bond atomRefs2="a25 a37" order="S"/>
                           <bond atomRefs2="a27 a28" order="S"/>
                           <bond atomRefs2="a27 a40" order="S"/>
                           <bond atomRefs2="a28 a29" order="S"/>
                           <bond atomRefs2="a28 a41" order="S"/>
                           <bond atomRefs2="a30 a31" order="S"/>
                           <bond atomRefs2="a30 a42" order="S"/>
                           <bond atomRefs2="a31 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 16 N 3 O 14 P 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">491.0506829999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H16N3O14P3/c15-8-6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17/h1-4,6,8-10,15-16,18-19,21,23H,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,27,30,25,24,29,22,21,23,26,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,11.3,12.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOO1OOO1OOO1OOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s6;s5s21;s4s18s21;s4s22;s7s24;s8s18s19;s18;s27;s19s20s28;s19;s20s30;s21;s22;s23;s24;s25;s25;s5;s6;s27;s28;s30;s31;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2558356 0.0593712 0.0547260</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= 26565 NPrTT= 134082 LenC2= 19926 LenP2D= 58144.</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= 366 RedAO= T EigKep= 1.65D-03 NBF= 366</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 366 1.00D-06 EigRej= -1.00D+00 NBFU= 366</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= 338 338 338 338 338 MxSgAt= 47 MxSgA2= 47.</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">-2666.54088345363</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2666.79778076125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.256897307619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2666.61005078820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.187729973050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2665.08121629317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.528834495033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2665.08136247626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146183094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2641.98881728957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">23.092545186692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2663.68941068465</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-21.700593395082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2642.90861813005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">20.780792554607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.22161389454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-24.312995764495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.61385847011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.392244575572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.73414983862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120291368508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.78810013722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053950298595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79649546142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008395324201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79848613292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001990671501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79864740578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000161272867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79867548359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028077805</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79867913139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003647800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79867974642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000615031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79867986488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79867987300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79867987614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79867987651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79867987667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2667.79867987675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</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">-2667.79867988</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">2.657590839059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.451439169573e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.075489209799e+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=      425500 IEndB=      425500 NGot=   402653184 MDV=   402378647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402378647 LenY=   402244250</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652344 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= 630000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 3.07D-14 1.00D-09 XBig12= 5.71D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 3.07D-14 1.00D-09 XBig12= 2.50D+02 2.87D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 3.07D-14 1.00D-09 XBig12= 1.41D+00 1.09D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 3.07D-14 1.00D-09 XBig12= 1.05D-03 2.79D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">131 vectors produced by pass 4 Test12= 3.07D-14 1.00D-09 XBig12= 3.48D-07 4.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 3.07D-14 1.00D-09 XBig12= 2.98D-11 2.87D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 6 Test12= 3.07D-14 1.00D-09 XBig12= 6.12D-15 8.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 7 Test12= 3.07D-14 1.00D-09 XBig12= 4.69D-16 1.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 726 with 144 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 259.10 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">343.662 15.968 238.754 16.675 -15.767 194.895</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">570.340 37.234 475.710 57.704 -60.190 430.998</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">PT13359.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T22:01:32.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="130">-76.59079 -76.56797 -76.56525 -18.85165 -18.85040 -18.84827 -18.83889 -18.83638 -18.83167 -18.81519 -18.81233 -18.81116 -18.81110 -18.80616 -18.80409 -18.79286 -18.78991 -14.11907 -14.11407 -14.02435 -10.09500 -10.05273 -10.01895 -10.01644 -10.01607 -10.01270 -10.00856 -9.99569 -9.97080 -9.95908 -9.95825 -6.55779 -6.53523 -6.53289 -4.77471 -4.77394 -4.77366 -4.75197 -4.75166 -4.75089 -4.75014 -4.74880 -4.74856 -1.04997 -1.04295 -1.02619 -1.02418 -1.00433 -0.99928 -0.99323 -0.97820 -0.97063 -0.96858 -0.95597 -0.94696 -0.93975 -0.93368 -0.93005 -0.91774 -0.85736 -0.78367 -0.77219 -0.74139 -0.72551 -0.69486 -0.65908 -0.64315 -0.64245 -0.62013 -0.60879 -0.60109 -0.58746 -0.58049 -0.55081 -0.54868 -0.54136 -0.53765 -0.53283 -0.52702 -0.52111 -0.51544 -0.49278 -0.48529 -0.48269 -0.46852 -0.46625 -0.45606 -0.44939 -0.44427 -0.44236 -0.44043 -0.43032 -0.42773 -0.42175 -0.41733 -0.40852 -0.40624 -0.40139 -0.39726 -0.39065 -0.38980 -0.38461 -0.37478 -0.36691 -0.36075 -0.35818 -0.34684 -0.34370 -0.34125 -0.33782 -0.33128 -0.32535 -0.32092 -0.31985 -0.31647 -0.31062 -0.30950 -0.30143 -0.29649 -0.29493 -0.29392 -0.28995 -0.28668 -0.28224 -0.28069 -0.27942 -0.27597 -0.27019 -0.24959 -0.22594</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="236">-0.13397 -0.10076 -0.09750 -0.09433 -0.07081 -0.05398 -0.04220 -0.03394 -0.02650 -0.01567 -0.01307 0.00257 0.01289 0.02490 0.02696 0.03176 0.03496 0.04270 0.04477 0.05105 0.05680 0.06530 0.06728 0.07545 0.07749 0.08099 0.08600 0.08953 0.09913 0.10276 0.10467 0.10903 0.11833 0.13096 0.13437 0.13533 0.14118 0.14694 0.15677 0.16242 0.16680 0.17358 0.17622 0.18085 0.19254 0.19511 0.20563 0.21395 0.21795 0.23304 0.23902 0.24492 0.25457 0.25869 0.26279 0.27676 0.27970 0.28368 0.29193 0.29537 0.30148 0.30425 0.31117 0.31816 0.32984 0.33177 0.33921 0.34371 0.35001 0.35098 0.35219 0.35461 0.36040 0.36372 0.36736 0.37093 0.38069 0.38236 0.39366 0.39906 0.40921 0.41769 0.42350 0.43019 0.43378 0.44115 0.44787 0.46089 0.47188 0.48156 0.48348 0.48679 0.49334 0.51230 0.51528 0.52681 0.52712 0.53523 0.55558 0.56229 0.56343 0.56511 0.57788 0.58378 0.58988 0.59336 0.60155 0.60641 0.61686 0.62139 0.62990 0.64232 0.65507 0.65998 0.66268 0.66786 0.68563 0.69435 0.70317 0.70772 0.71961 0.72501 0.73125 0.74923 0.75493 0.76547 0.77901 0.78440 0.78741 0.79373 0.80168 0.81596 0.81909 0.82597 0.83089 0.83711 0.84313 0.85068 0.85685 0.86734 0.87546 0.88599 0.89227 0.91065 0.91554 0.93731 0.94855 0.95725 0.96337 0.97065 0.97160 0.97813 0.98409 1.00277 1.01500 1.02017 1.02709 1.04230 1.05857 1.07076 1.07737 1.08592 1.09618 1.11943 1.13800 1.14655 1.14922 1.17305 1.18015 1.20776 1.22806 1.26205 1.29936 1.31999 1.32720 1.34418 1.35086 1.36361 1.39156 1.42240 1.46169 1.49775 1.49799 1.53619 1.56965 1.57392 1.63708 1.64066 1.69305 1.72609 1.75413 1.76512 1.79049 4.51840 4.56411 4.57030 4.57973 4.60091 4.60771 4.64340 4.68165 4.68337 6.04600 6.10560 6.14778 22.27488 22.35719 22.38876 22.39581 22.46184 22.51006 22.51252 22.57246 22.59395 22.59869 22.65966 31.41232 31.44600 31.52978 41.33601 41.36721 41.38625 41.39840 41.42610 41.44345 41.45352 41.47243 41.48285 41.49500 41.50115 41.51906 41.52437 41.54766 166.36847 166.43978 166.49059</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">P P P O O O O O O O O O O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">1.522491 1.475120 1.447255 -0.282134 -0.581371 -0.484089 -0.492841 -0.331028 -0.760694 -0.640382 -0.663146 -0.820948 -0.658563 -0.527404 -0.675365 -0.665951 -0.654999 -0.214524 -0.268106 -0.073851 -0.197342 -0.040510 -0.060798 -0.107925 -0.327605 0.310564 -0.129149 -0.271404 0.208965 -0.150185 -0.308600 0.274344 0.309327 0.288407 0.325477 0.261786 0.248861 0.428674 0.407584 0.295868 0.265395 0.290469 0.265437 0.424873 0.445338 0.435994 0.456684</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">P P P O O O O O O O O O O O O O O N N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">1.522491 1.475120 1.447255 -0.282134 -0.152697 -0.076506 -0.492841 -0.331028 -0.760694 -0.215509 -0.663146 -0.820948 -0.213225 -0.527404 -0.239371 -0.209267 -0.654999 -0.214524 -0.268106 -0.073851 0.077002 0.268816 0.227609 0.217553 0.183042 0.310564 0.166719 -0.006009 0.208965 0.140284 -0.043163</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.09209626e+00 1.07756071e+00 8.38030119e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.43662113e+02 1.59679580e+01 2.38753733e+02 1.66752376e+01 -1.57668638e+01 1.94895319e+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">-8.3787 -2.6604 0.0010 0.0010 0.0014 3.4578 13.6413 25.4773 27.6170</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                  <atom elementType="H"
                        id="a34"
                        x3="2.275331"
                        y3="-0.86127"
                        z3="1.491046"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.288022"
                        y3="-1.055126"
                        z3="0.685197"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.101601"
                        y3="-1.069551"
                        z3="-1.79611"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.061447"
                        y3="0.398419"
                        z3="-1.791627"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.510889"
                        y3="0.913717"
                        z3="2.922199"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.907154"
                        y3="1.543429"
                        z3="1.883577"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.882538"
                        y3="-1.88572"
                        z3="-1.696002"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.760408"
                        y3="-2.104389"
                        z3="-3.416089"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.712828"
                        y3="1.331588"
                        z3="-0.305598"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.039828"
                        y3="0.452518"
                        z3="-2.610577"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.532561"
                        y3="0.997109"
                        z3="-3.478359"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-5.913361"
                        y3="1.452417"
                        z3="2.062232"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-3.714693"
                        y3="-1.373176"
                        z3="0.742843"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.53125"
                        y3="0.355651"
                        z3="3.18767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a38" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a39" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a10 a44" order="S"/>
                  <bond atomRefs2="a13 a45" order="S"/>
                  <bond atomRefs2="a15 a46" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a26" order="S"/>
                  <bond atomRefs2="a20 a31" order="S"/>
                  <bond atomRefs2="a20 a29" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
                  <bond atomRefs2="a23 a34" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a35" order="S"/>
                  <bond atomRefs2="a25 a36" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a27 a28" order="S"/>
                  <bond atomRefs2="a27 a40" order="S"/>
                  <bond atomRefs2="a28 a29" order="S"/>
                  <bond atomRefs2="a28 a41" order="S"/>
                  <bond atomRefs2="a30 a31" order="S"/>
                  <bond atomRefs2="a30 a42" order="S"/>
                  <bond atomRefs2="a31 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">491.0506829999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H16N3O14P3/c15-8-6(5-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(9(8)16)14-3-1-7-12-2-4-13(7)11(14)17/h1-4,6,8-10,15-16,18-19,21,23H,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,31,27,30,25,24,29,22,21,23,26,20,19,18,5,6,8,15,16,17,10,11,13,14,7,4,12,9,3,1,2/E:(18,19)/CRV:1.3,2.3,3.3,4.3,7.3,11.3,12.2,17.1,20.1,22.1,24.1,29.4,30.4,31.4/rA:47P4P4P4OOOOO1OOO1OOO1OOO1NNN2CCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s1;;s1s2;s1;s1;s2s3;s2;s2;s3;s3;s3;;;;s6;s5s21;s4s18s21;s4s22;s7s24;s8s18s19;s18;s27;s19s20s28;s19;s20s30;s21;s22;s23;s24;s25;s25;s5;s6;s27;s28;s30;s31;s10;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
