<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219232</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="0.28494"
                        y3="-0.41915"
                        z3="0.65246"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.6032"
                        y3="-0.15735"
                        z3="-0.33402"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.17794"
                        y3="2.31472"
                        z3="-0.35697"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.00236"
                        y3="-4.78762"
                        z3="-0.48181"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.58522"
                        y3="-0.1405"
                        z3="2.08456"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.97731"
                        y3="0.5368"
                        z3="-0.10469"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-0.15375"
                        y3="-2.0701"
                        z3="0.29344"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.35687"
                        y3="0.09365"
                        z3="0.27602"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.80113"
                        y3="2.0009"
                        z3="0.15188"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.06914"
                        y3="-2.42969"
                        z3="-1.15618"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.57593"
                        y3="-3.05543"
                        z3="1.15145"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.35937"
                        y3="0.89965"
                        z3="-0.56997"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.84573"
                        y3="2.75689"
                        z3="-0.68823"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.67357"
                        y3="-3.83502"
                        z3="-1.32812"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.06275"
                        y3="-4.43552"
                        z3="0.9163"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.68431"
                        y3="0.62908"
                        z3="0.23045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.70712"
                        y3="1.96346"
                        z3="-0.51515"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.82066"
                        y3="2.87452"
                        z3="0.01157"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.85962"
                        y3="4.20433"
                        z3="-0.73678"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.58536"
                        y3="0.24892"
                        z3="1.35668"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.4804"
                        y3="-0.99351"
                        z3="0.06158"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.2284"
                        y3="2.31884"
                        z3="-0.16575"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.92163"
                        y3="2.27809"
                        z3="1.22609"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.97692"
                        y3="-2.42577"
                        z3="-1.54428"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.64712"
                        y3="-1.69296"
                        z3="-1.76107"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.47323"
                        y3="-2.76598"
                        z3="2.22529"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.66542"
                        y3="-3.11479"
                        z3="0.92385"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.4024"
                        y3="0.74333"
                        z3="-0.24361"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.25403"
                        y3="0.68212"
                        z3="-1.64709"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.67904"
                        y3="2.61561"
                        z3="-1.77062"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.88463"
                        y3="3.83164"
                        z3="-0.43888"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.75191"
                        y3="-3.84893"
                        z3="-1.09295"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.4935"
                        y3="-4.2464"
                        z3="-2.33682"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.51191"
                        y3="-5.24932"
                        z3="1.39207"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.11568"
                        y3="-4.46235"
                        z3="1.24656"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.57917"
                        y3="0.01456"
                        z3="0.00949"/>
                  <atom elementType="H"
                        id="a37"
                        x3="2.58873"
                        y3="0.75301"
                        z3="1.32932"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.71657"
                        y3="2.46761"
                        z3="-0.42297"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.8316"
                        y3="1.77831"
                        z3="-1.60082"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.80095"
                        y3="2.36577"
                        z3="-0.08215"/>
                  <atom elementType="H"
                        id="a41"
                        x3="3.67737"
                        y3="3.05997"
                        z3="1.09529"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.03231"
                        y3="4.0605"
                        z3="-1.80982"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.92127"
                        y3="4.75977"
                        z3="-0.62731"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.66454"
                        y3="4.84624"
                        z3="-0.35968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
               </bondArray>
               <formula concise="C12H25N2O4P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.1131609999998</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/C12H25N2O4P/c1-2-3-8-18-19(15,13-4-9-16-10-5-13)14-6-11-17-12-7-14/h2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,8,9,10,11,16,12,13,14,15,6,7,5,3,4,2,1/E:(4,5,6,7)(9,10,11,12)(13,14)(16,17)/CRV:15.1,19.4/rA:44P4OOOO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s17;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/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-14337.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=000219232.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000219232</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 5 6 7 16 12 13 14 15 8 9 10 11 12 20 21 13 22 23 14 24 25 15 26 27 28 29 30 31 32 33 34 35 17 36 37 18 38 39 19 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.6672 1.4895 1.7551 1.7456 1.4512 1.4425 1.4422 1.4424 1.4432 1.4982 1.4968 1.496 1.4965 1.5396 1.1154 1.115 1.539 1.1233 1.1159 1.5394 1.1157 1.1148 1.5388 1.1169 1.1146 1.104 1.1039 1.1042 1.104 1.1038 1.1041 1.104 1.1038 1.5287 1.1078 1.11 1.5321 1.1153 1.1084 1.5264 1.1084 1.1088 1.0963 1.0959 1.0964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 5 5 6 1 12 14 1 1 8 1 1 10 6 6 6 12 12 20 6 6 6 13 13 22 7 7 7 14 14 24 7 7 7 15 15 26 3 3 3 8 8 28 3 3 3 9 9 30 4 4 4 10 10 32 4 4 4 11 11 34 2 2 2 17 17 36 16 16 16 18 18 38 17 17 17 19 19 40 18 18 18 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 6 7 6 7 7 16 13 15 8 9 9 10 11 11 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">112.3406 103.1723 103.0349 117.2489 115.1718 104.2217 116.3606 112.5213 112.7135 113.0489 111.9729 110.7415 114.358 112.4749 111.6994 107.7648 113.1817 109.9718 109.0333 109.4289 107.4198 107.8799 109.6484 113.2821 109.1893 109.2795 107.5082 107.7859 112.908 109.7319 109.4185 109.8241 107.1595 107.4898 109.6192 113.2413 109.9494 109.0708 107.458 110.5196 102.3616 108.9891 112.248 111.7691 110.5295 110.548 108.9874 102.3594 111.7022 112.2613 110.5652 110.6934 108.9337 102.3295 111.7952 112.2179 110.4429 110.3722 102.3652 109.0828 112.2852 111.8387 110.4667 107.1236 102.9194 112.4225 112.0161 112.7485 109.206 111.2362 109.9388 109.4881 110.3827 110.7596 104.8456 111.5956 109.9243 109.9714 109.6237 109.68 105.8853 111.6895 111.7602 111.1101 107.4063 107.3255 107.308</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="117">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">5 6 7 2 2 5 5 7 7 2 2 5 5 6 6 1 1 1 13 13 13 12 12 12 15 15 15 14 14 14 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 2 36 36 36 37 37 37 16 16 16 38 38 38 39 39 39 17 17 17 40 40 40 41 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 12 12 12 13 13 13 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">16 16 16 8 9 8 9 8 9 10 11 10 11 10 11 17 36 37 8 28 29 9 30 31 10 32 33 11 34 35 12 20 21 12 20 21 13 22 23 13 22 23 14 24 25 14 24 25 15 26 27 15 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 18 38 39 18 38 39 18 38 39 19 40 41 19 40 41 19 40 41 42 43 44 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-16.5782 110.6195 -141.1302 158.8673 -75.2099 -77.1015 48.8214 51.5131 177.436 -40.6478 88.1462 -163.3251 -34.531 66.8084 -164.3976 -110.9894 130.7739 13.402 58.7332 178.4615 -64.4677 -58.6238 64.5107 -178.3797 58.5963 -64.7142 178.3529 -59.2167 -178.9218 64.0375 -173.7179 65.6369 -54.5038 59.7025 -60.9427 178.9166 173.1779 54.368 -65.7241 -59.6481 -178.458 61.4498 -172.0338 66.9948 -52.4671 58.7834 -62.188 178.3501 170.4494 50.9709 -69.0099 -59.3845 -178.8631 61.1562 -57.7885 -171.3713 63.784 65.4271 -48.1557 -173.0004 -177.3478 69.0694 -55.7753 57.6387 -63.9057 171.2439 176.741 55.1966 -69.6537 -65.9232 172.5324 47.682 -56.5313 65.1101 -170.1631 66.5982 -171.7604 -47.0336 -176.0394 -54.398 70.3288 57.7276 171.2469 -63.909 176.9952 -69.4855 55.3586 -65.4127 48.1065 172.9506 179.9081 57.3294 -57.347 -67.9483 169.473 54.7966 55.7155 -66.8632 178.4604 179.4416 57.5932 -58.606 -58.236 179.9156 63.7164 57.4315 -64.417 179.3839 -59.6899 60.6681 -179.4982 62.332 -177.31 -57.4763 178.1898 -61.4522 58.3815</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">259</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14196 NPrTT= 69851 LenC2= 12616 LenP2D= 38795.</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= 248 RedAO= T EigKep= 2.90D-03 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 28 out of a maximum of 259</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="126">0.00095 0.00196 0.00298 0.00365 0.00389 0.00406 0.00561 0.00564 0.00701 0.00793 0.00854 0.00929 0.01276 0.01428 0.01438 0.03100 0.03220 0.03580 0.03641 0.04023 0.04175 0.04789 0.04861 0.04902 0.04943 0.05055 0.05080 0.05275 0.05459 0.05511 0.05529 0.05585 0.05674 0.05715 0.05789 0.06203 0.06232 0.06240 0.06296 0.07969 0.08220 0.08333 0.08536 0.08581 0.08683 0.08711 0.08800 0.08879 0.08992 0.09024 0.10089 0.10683 0.10901 0.11392 0.11428 0.11579 0.11597 0.11670 0.11880 0.12178 0.12250 0.12581 0.13178 0.13328 0.13801 0.15840 0.16031 0.16055 0.16215 0.16399 0.16478 0.16736 0.18908 0.19578 0.21882 0.22270 0.22474 0.22541 0.22987 0.23847 0.24511 0.27322 0.27430 0.28109 0.28556 0.28977 0.29398 0.29847 0.30015 0.30735 0.31277 0.31491 0.31649 0.31827 0.31920 0.31994 0.32002 0.32020 0.32087 0.32110 0.32217 0.32260 0.32619 0.32741 0.32772 0.32866 0.32965 0.33058 0.33217 0.33234 0.33244 0.33251 0.33259 0.33263 0.33349 0.33470 0.34041 0.34097 0.34145 0.35518 0.37745 0.38197 0.38206 0.38639 0.39822 0.56055</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.26583776D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00099294 0.00000071</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="249">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="249">3.31204 3.02769 3.28943 3.28230 2.81675 2.77982 2.78609 2.78181 2.78831 2.80794 2.80679 2.79750 2.80031 2.90929 2.09945 2.08784 2.90760 2.08212 2.10017 2.91167 2.09904 2.08749 2.90667 2.08685 2.10057 2.08405 2.10251 2.10031 2.08370 2.10289 2.08397 2.08336 2.10090 2.89811 2.08768 2.09373 2.92450 2.09193 2.09418 2.91764 2.09672 2.09545 2.09061 2.08978 2.08886 1.97655 1.69456 1.91720 2.14422 1.92468 1.78454 2.04755 1.92331 1.92747 2.07432 2.12204 1.96554 2.12962 2.09379 1.99005 1.89553 1.93038 1.90877 1.90970 1.92399 1.89559 1.89023 1.90348 1.93056 1.92465 1.91005 1.90492 1.89777 1.92620 1.90688 1.91188 1.92775 1.89348 1.89304 1.89863 1.92973 1.94133 1.90446 1.89690 1.94117 1.84050 1.91635 1.93801 1.91200 1.91474 1.94484 1.91532 1.83802 1.90958 1.93839 1.91669 1.94328 1.91464 1.83932 1.91297 1.93960 1.91279 1.93812 1.83781 1.91508 1.94139 1.91449 1.91567 1.94373 1.81577 1.91946 1.94834 1.92551 1.90814 1.95178 1.89855 1.90346 1.91629 1.91268 1.87959 1.96137 1.91257 1.90873 1.91011 1.90907 1.85918 1.93764 1.93598 1.94363 1.87968 1.88192 1.88241 0.37241 2.64875 -1.78801 2.98618 -0.70240 -1.13926 1.45535 1.02872 -2.65986 -0.81742 1.90816 -3.00782 -0.28223 0.96766 -2.58995 -1.62245 2.55958 0.51766 1.01576 3.11816 -1.10341 -1.02008 1.09776 -3.12342 1.01917 -1.10145 3.12393 -1.03008 -3.13324 1.08937 -2.63600 1.55127 -0.53561 1.00623 -1.08969 3.10662 2.65242 0.55752 -1.53764 -1.00530 -3.10020 1.08783 -2.56210 1.62363 -0.45691 0.97285 -1.12460 3.07804 2.54264 0.42874 -1.65301 -0.98349 -3.09738 1.10404 -0.99513 -3.03898 1.12658 1.11360 -0.93025 -3.04788 -3.08605 1.15329 -0.96434 0.99756 -1.12362 3.04087 3.07917 0.95799 -1.16070 -1.10837 3.05364 0.93495 -0.96816 1.15344 -3.01289 1.13815 -3.02344 -0.90658 -3.06042 -0.93882 1.17804 0.98784 3.02855 -1.13195 3.07519 -1.16728 0.95540 -1.11545 0.92526 3.04794 -3.05204 1.11171 -0.93381 -1.03085 3.13290 1.08738 1.09451 -1.02493 -3.07045 3.13356 1.00592 -1.02601 -1.04046 3.11508 1.08315 1.02067 -1.10698 -3.13891 -1.04414 1.04514 -3.14134 1.08490 -3.10901 -1.01230 3.11563 -1.07828 1.01843</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">0.000040 0.000004 0.005016 0.000993</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.737341e-08</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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">1 1 1 1 2 3 3 4 4 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">2 5 6 7 16 12 13 14 15 8 9 10 11 12 20 21 13 22 23 14 24 25 15 26 27 28 29 30 31 32 33 34 35 17 36 37 18 38 39 19 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="45">1.7527 1.6022 1.7407 1.7369 1.4906 1.471 1.4743 1.4721 1.4755 1.4859 1.4853 1.4804 1.4819 1.5395 1.111 1.1048 1.5386 1.1018 1.1114 1.5408 1.1108 1.1046 1.5381 1.1043 1.1116 1.1028 1.1126 1.1114 1.1026 1.1128 1.1028 1.1025 1.1117 1.5336 1.1048 1.108 1.5476 1.107 1.1082 1.5439 1.1095 1.1089 1.1063 1.1059 1.1054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">2 2 2 5 5 6 1 12 14 1 1 8 1 1 10 6 6 6 12 12 20 6 6 6 13 13 22 7 7 7 14 14 24 7 7 7 15 15 26 3 3 3 8 8 28 3 3 3 9 9 30 4 4 4 10 10 32 4 4 4 11 11 34 2 2 2 17 17 36 16 16 16 18 18 38 17 17 17 19 19 40 18 18 18 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 2 3 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">5 6 7 6 7 7 16 13 15 8 9 9 10 11 11 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 15 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 10 32 33 32 33 33 11 34 35 34 35 35 17 36 37 36 37 37 18 38 39 38 39 39 19 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">113.248 97.0911 109.8473 122.855 110.2759 102.2464 117.3162 110.1973 110.4357 118.8497 121.5837 112.617 122.0183 119.9652 114.0212 108.6061 110.6028 109.3644 109.4177 110.2367 108.6092 108.3024 109.0615 110.6132 110.2741 109.4377 109.1436 108.7345 110.3633 109.256 109.5424 110.4521 108.4883 108.463 108.7835 110.5656 111.2299 109.1175 108.6845 111.2207 105.453 109.7987 111.0399 109.5494 109.7068 111.431 109.7395 105.3105 109.4108 111.0617 109.818 111.342 109.7008 105.3853 109.605 111.1312 109.5946 111.0463 105.2985 109.7262 111.2336 109.6924 109.7597 111.3678 104.0361 109.9771 111.6318 110.3233 109.3281 111.8288 108.779 109.0604 109.7952 109.5883 107.6925 112.3781 109.5821 109.3622 109.4415 109.3817 106.5229 111.0185 110.9236 111.362 107.6977 107.8261 107.8544</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">5 6 7 2 2 5 5 7 7 2 2 5 5 6 6 1 1 1 13 13 13 12 12 12 15 15 15 14 14 14 1 1 1 9 9 9 1 1 1 8 8 8 1 1 1 11 11 11 1 1 1 10 10 10 6 6 6 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 7 7 7 26 26 26 27 27 27 2 2 2 36 36 36 37 37 37 16 16 16 38 38 38 39 39 39 17 17 17 40 40 40 41 41</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 16 16 16 12 12 12 13 13 13 14 14 14 15 15 15 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">16 16 16 8 9 8 9 8 9 10 11 10 11 10 11 17 36 37 8 28 29 9 30 31 10 32 33 11 34 35 12 20 21 12 20 21 13 22 23 13 22 23 14 24 25 14 24 25 15 26 27 15 26 27 3 28 29 3 28 29 3 28 29 3 30 31 3 30 31 3 30 31 4 32 33 4 32 33 4 32 33 4 34 35 4 34 35 4 34 35 18 38 39 18 38 39 18 38 39 19 40 41 19 40 41 19 40 41 42 43 44 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">21.3375 151.7623 -102.4454 171.0952 -40.2446 -65.2747 83.3855 58.9411 -152.3987 -46.8348 109.3296 -172.3351 -16.1708 55.4426 -148.393 -92.9595 146.6531 29.6599 58.1986 178.6573 -63.2206 -58.4461 62.897 -178.959 58.3944 -63.1085 178.9881 -59.0193 -179.5215 62.4162 -151.0318 88.8813 -30.6884 57.6526 -62.4344 177.9959 151.9723 31.9433 -88.1004 -57.5995 -177.6285 62.3278 -146.7975 93.0272 -26.1792 55.7402 -64.4351 176.3585 145.6823 24.5651 -94.7107 -56.3499 -177.4671 63.2571 -57.0165 -174.1206 64.5481 63.8045 -53.2996 -174.6309 -176.8175 66.0784 -55.2529 57.1559 -64.3784 174.2292 176.4233 54.8891 -66.5034 -63.5049 174.9609 53.5684 -55.4716 66.087 -172.6259 65.2111 -173.2303 -51.9432 -175.3492 -53.7907 67.4964 56.5993 173.5234 -64.856 176.1955 -66.8805 54.7401 -63.9106 53.0134 174.6341 -174.8691 63.6963 -53.5035 -59.0632 179.5021 62.3024 62.7108 -58.7239 -175.9236 179.54 57.635 -58.7859 -59.614 178.481 62.0601 58.4798 -63.4251 -179.846 -59.8247 59.882 -179.9855 62.1602 -178.1332 -58.0006 178.5123 -61.781</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.284941"
                                 y3="-0.419145"
                                 z3="0.652458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.603196"
                                 y3="-0.157345"
                                 z3="-0.334016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.177937"
                                 y3="2.314722"
                                 z3="-0.356967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.002363"
                                 y3="-4.787621"
                                 z3="-0.481813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.585219"
                                 y3="-0.140501"
                                 z3="2.084561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.977307"
                                 y3="0.536804"
                                 z3="-0.104691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.153753"
                                 y3="-2.070097"
                                 z3="0.293442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.356873"
                                 y3="0.093654"
                                 z3="0.276019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.801131"
                                 y3="2.000903"
                                 z3="0.151881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.069137"
                                 y3="-2.42969"
                                 z3="-1.156184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.575925"
                                 y3="-3.055431"
                                 z3="1.151447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.359368"
                                 y3="0.899645"
                                 z3="-0.569971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.84573"
                                 y3="2.756886"
                                 z3="-0.688232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.673565"
                                 y3="-3.83502"
                                 z3="-1.328124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.062748"
                                 y3="-4.435516"
                                 z3="0.916303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.684312"
                                 y3="0.629084"
                                 z3="0.230452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.707121"
                                 y3="1.963455"
                                 z3="-0.515145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.820656"
                                 y3="2.874516"
                                 z3="0.011572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.859617"
                                 y3="4.204332"
                                 z3="-0.73678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.585355"
                                 y3="0.248922"
                                 z3="1.356675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.480395"
                                 y3="-0.993507"
                                 z3="0.061582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.228396"
                                 y3="2.318842"
                                 z3="-0.165747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.921626"
                                 y3="2.278089"
                                 z3="1.226091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.976919"
                                 y3="-2.425771"
                                 z3="-1.544281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.647119"
                                 y3="-1.692961"
                                 z3="-1.761071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.473225"
                                 y3="-2.765976"
                                 z3="2.225286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.665424"
                                 y3="-3.114793"
                                 z3="0.923851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.402396"
                                 y3="0.743325"
                                 z3="-0.243614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.254028"
                                 y3="0.682121"
                                 z3="-1.647092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.679044"
                                 y3="2.615608"
                                 z3="-1.770617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.884626"
                                 y3="3.83164"
                                 z3="-0.43888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.75191"
                                 y3="-3.848931"
                                 z3="-1.092946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.493503"
                                 y3="-4.246402"
                                 z3="-2.336824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.511913"
                                 y3="-5.249324"
                                 z3="1.392066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.115681"
                                 y3="-4.462349"
                                 z3="1.246555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.579167"
                                 y3="0.014556"
                                 z3="0.009487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.588725"
                                 y3="0.753006"
                                 z3="1.329324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.716572"
                                 y3="2.467614"
                                 z3="-0.422972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.831602"
                                 y3="1.77831"
                                 z3="-1.600818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.80095"
                                 y3="2.365766"
                                 z3="-0.082151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="3.677368"
                                 y3="3.059974"
                                 z3="1.095286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.032314"
                                 y3="4.060498"
                                 z3="-1.809822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.921266"
                                 y3="4.759771"
                                 z3="-0.627305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.66454"
                                 y3="4.846236"
                                 z3="-0.359677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                        </bondArray>
                        <formula concise="C12H25N2O4P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.1131609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H25N2O4P/c1-2-3-8-18-19(15,13-4-9-16-10-5-13)14-6-11-17-12-7-14/h2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,8,9,10,11,16,12,13,14,15,6,7,5,3,4,2,1/E:(4,5,6,7)(9,10,11,12)(13,14)(16,17)/CRV:15.1,19.4/rA:44P4OOOO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s17;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.667173 0.000000 4.525980 5.382460 0.000000 4.522168 4.901425 7.782877 0.000000 1.489540 2.624133 5.113758 5.340573 0.000000 1.755102 2.682057 2.840318 5.426921 2.773635 0.000000 1.745562 2.671927 5.366131 2.830252 2.734507 2.762731 0.000000 2.717324 4.014634 2.451114 5.474226 3.461439 1.498174 3.088019 0.000000 2.699400 3.267249 2.450840 6.865219 3.200442 1.496814 4.124582 2.464415 0.000000 2.727425 2.938743 5.728248 2.453513 4.021318 3.275744 1.495955 3.694889 4.677286 0.000000 2.698827 3.414790 6.723491 2.448876 3.060654 4.110300 1.496491 4.391402 5.334972 2.476453 0.000000 4.063807 5.079365 1.442474 6.607118 4.867054 2.454048 4.454303 1.539583 2.877224 4.717387 5.838873 0.000000 4.052701 4.529161 1.442228 7.770305 4.689642 2.454270 5.208285 2.878168 1.538989 5.502348 6.559867 2.398839 0.000000 4.063206 4.438151 6.710764 1.442418 5.184634 4.549933 2.452475 4.565225 6.022017 1.539431 2.883965 5.495943 6.725820 0.000000 4.040017 4.758299 7.542634 1.443241 4.497982 5.157791 2.447743 5.117260 6.523576 2.884195 1.538776 6.445204 7.581834 2.402321 0.000000 2.652141 1.451174 6.128001 6.086121 2.904509 3.678082 3.917162 5.069744 3.746515 4.342849 4.343867 6.102454 5.088497 5.799373 5.802319 0.000000 3.592636 2.397760 5.897653 7.272816 3.960754 3.972256 5.010784 5.455835 3.571296 5.236245 5.701644 6.159301 4.624710 6.761086 7.118149 1.528719 0.000000 4.874445 3.772100 7.030611 8.575030 4.884226 5.338433 6.350163 6.779749 4.705720 6.680475 6.855061 7.469341 5.710647 8.186005 8.326820 2.526094 1.532130 0.000000 6.007065 4.927259 7.296715 9.787678 6.128558 6.102961 7.519106 7.521182 5.231385 7.721480 8.188540 7.941192 5.886293 9.248276 9.631438 3.885779 2.529604 1.526420 0.000000 3.029989 4.535135 2.748682 5.953410 3.276280 2.191868 3.524344 1.115406 2.775684 4.452053 4.577615 2.175891 3.319424 5.248016 5.338673 5.402064 5.869722 7.052661 7.846368 0.000000 2.885500 4.187049 3.406777 4.566691 3.770683 2.151458 2.574115 1.114971 3.434323 3.059369 3.844532 2.180706 3.876915 3.642817 4.292201 5.416227 5.998880 7.393737 8.237151 1.797752 0.000000 2.858186 2.837233 3.411698 7.117078 3.352548 2.152465 4.429411 3.439511 1.123343 4.859840 5.544239 3.879377 2.183317 6.327296 6.846674 3.007288 2.528331 3.639306 4.131213 3.810450 4.284960 0.000000 3.009972 3.839271 2.756511 7.327684 2.976093 2.192294 4.512891 2.781066 1.115920 5.344638 5.540277 3.326940 2.178956 6.629906 6.775406 4.088191 4.037165 4.931533 5.515756 2.627273 3.806466 1.805941 0.000000 3.054676 2.646265 6.414423 2.767116 4.306319 3.829918 2.186813 4.557978 5.062990 1.115736 2.797180 5.550771 5.963229 2.181010 3.342822 3.923902 4.828874 6.212935 7.274632 5.315950 4.072247 4.997199 5.779769 0.000000 2.883828 3.075471 4.943488 3.411048 4.326393 2.797226 2.146314 3.203902 4.162660 1.114774 3.440192 3.936575 4.731679 2.185534 3.877039 4.522885 5.115920 6.630620 7.492523 4.153072 2.678096 4.405241 4.976719 1.794856 0.000000 2.831405 3.825156 6.768494 3.411326 2.631628 4.294321 2.146944 4.470635 5.352208 3.441160 1.116898 5.994915 6.660942 3.883903 2.188165 4.516049 5.904894 6.922498 8.296185 4.381667 4.067817 5.624265 5.327907 3.818256 4.277566 0.000000 3.040708 3.214436 7.387711 2.745909 3.370535 4.623428 2.190482 5.185816 5.731507 2.793674 1.114599 6.602708 7.028771 3.325806 2.175073 3.941516 5.380004 6.430327 7.819320 5.437926 4.736156 5.725091 5.988936 2.653388 3.818150 1.799096 0.000000 4.911762 6.073427 1.995354 7.074603 5.574751 3.434121 5.123938 2.208224 3.834974 5.447746 6.415639 1.104016 3.284609 6.003464 6.855534 7.103465 7.218565 8.498569 8.971212 2.471234 2.608413 4.892091 4.078148 6.377455 4.726550 6.494793 7.284675 0.000000 4.361768 5.101127 2.082210 6.471479 5.416803 2.753829 4.577344 2.202166 3.315448 4.479720 6.039011 1.103903 2.684654 5.212014 6.553279 6.228312 6.201485 7.590054 7.989905 3.107636 2.515115 4.123168 4.030185 5.250759 3.528453 6.385695 6.725125 1.814455 0.000000 4.351811 4.530584 2.082215 7.700386 5.252183 2.754845 5.342535 3.317894 2.201043 5.331450 6.766389 2.685064 1.104220 6.543500 7.716884 5.195135 4.608683 5.787049 5.854027 4.025240 4.126115 2.510379 3.109318 5.702707 4.430432 7.039954 7.161223 3.640581 2.496839 0.000000 4.895632 5.299802 1.995095 8.823504 5.314677 3.433781 6.193764 3.834923 2.207840 6.558565 7.484330 3.284607 1.103986 7.812496 8.573309 5.619570 4.957829 5.802520 5.764024 4.068281 4.887479 2.613048 2.472452 6.968898 5.813848 7.495717 7.919143 3.989359 3.640674 1.815082 0.000000 4.354151 5.045842 6.369132 2.081369 5.413980 4.561944 2.764132 4.217111 6.055917 2.202265 3.329528 5.040476 6.618868 1.103780 2.689690 6.440813 7.348513 8.802170 9.821972 4.846408 3.164976 6.543908 6.603611 3.110562 2.512998 4.139406 4.035418 5.369847 4.805608 6.500370 7.709513 0.000000 4.918300 5.012761 7.360324 1.994960 6.129495 5.300523 3.430748 5.397702 6.731798 2.207813 3.837984 6.149533 7.320684 1.104144 3.286967 6.360800 7.219753 8.650688 9.639746 6.182695 4.503489 6.952492 7.446250 2.470822 2.622051 4.892757 4.071057 6.675204 5.690920 6.986650 8.413809 1.813506 0.000000 4.891745 5.486211 8.595865 1.996054 5.156064 6.159329 3.428931 6.166272 7.471809 3.844676 2.207977 7.526369 8.601484 3.287103 1.104024 6.373723 7.776926 8.879770 10.252352 6.310708 5.369923 7.732031 7.664498 4.100099 4.892172 2.619689 2.471039 7.920715 7.655118 8.755570 9.568682 3.641604 3.990155 0.000000 4.319976 5.331375 7.263117 2.084006 4.719501 5.180400 2.748927 4.820753 6.562841 3.316642 2.202270 6.089735 7.509576 2.686630 1.103836 6.433903 7.681690 8.928729 10.188158 4.936410 3.911454 7.055898 6.743262 4.039231 4.115200 2.521947 3.107184 6.334204 6.277841 7.714803 8.498366 2.500867 3.643397 1.813716 0.000000 3.384292 2.012959 7.147273 6.007979 3.646053 4.587727 4.284985 5.942547 4.811742 4.543484 4.443912 7.018719 6.118553 5.890176 5.821426 1.107807 2.198616 2.870138 4.264949 6.314363 6.143061 4.070394 5.182745 3.891155 4.889988 4.721017 3.780383 8.018760 7.062751 6.130500 6.680135 6.675498 6.344098 6.247240 6.604136 0.000000 2.671985 2.136985 6.207812 6.377149 2.320081 3.849640 4.069908 5.099327 3.799308 4.834411 4.311287 6.245689 5.267870 6.225315 5.841374 1.109961 2.209360 2.784767 4.218484 5.198649 5.509397 3.202848 3.828720 4.578225 5.099410 4.202538 3.997094 7.165891 6.557579 5.593994 5.710990 6.773945 6.923500 6.351775 6.397609 1.807831 0.000000 3.396983 2.628912 4.897341 7.455227 3.790771 3.329612 4.960059 4.766259 2.624329 5.264023 5.855245 5.314631 3.583858 6.801121 7.253471 2.177998 1.115284 2.186679 2.776204 5.157161 5.461564 1.517553 3.116956 5.074410 4.968695 5.995802 5.742806 6.359804 5.421561 3.656263 3.850902 7.237263 7.322928 8.018522 7.670291 3.110269 2.602128 0.000000 4.048647 2.619261 6.160313 7.236589 4.723356 4.276391 5.225974 5.768956 4.039585 5.130229 6.002341 6.337413 4.864962 6.623446 7.302383 2.167017 1.108359 2.186252 2.772897 6.358397 6.218027 3.021305 4.725242 4.595361 4.917001 6.391522 5.628177 7.432626 6.183742 4.590842 5.273431 7.275463 6.920635 7.982854 7.914190 2.502551 3.113835 1.762315 0.000000 5.356278 4.081073 7.983782 8.623057 5.361754 6.060847 6.660858 7.518325 5.618826 6.918648 6.982978 8.305316 6.685706 8.364957 8.420802 2.755711 2.175651 1.108416 2.166788 7.817209 8.020184 4.573559 5.870865 6.302370 6.998106 7.098468 6.393754 9.346655 8.376537 6.701019 6.853683 9.087582 8.765589 8.863337 9.132094 2.651290 3.080129 3.104822 2.555345 0.000000 4.879439 4.086103 7.046960 8.807818 4.558848 5.428843 6.452757 6.773649 4.697723 7.017252 6.857134 7.546904 5.811834 8.505556 8.378715 2.764656 2.176516 1.108766 2.167772 6.869646 7.444280 3.746317 4.666819 6.659815 7.032095 6.744266 6.496542 8.511293 7.824262 6.091142 5.821075 9.055296 9.086180 8.896776 8.920849 3.234683 2.561644 2.549651 3.102734 1.769384 0.000000 6.338204 5.086140 7.559513 9.812916 6.685587 6.357688 7.715638 7.804377 5.608244 7.705302 8.447022 8.134198 6.124440 9.204159 9.817512 4.213601 2.798198 2.183765 1.096326 8.267307 8.453431 4.495124 6.077440 7.174792 7.416317 8.691948 8.034920 9.197879 8.033100 5.891422 6.077996 9.824980 9.474457 10.455529 10.415480 4.459246 4.783063 3.134213 2.587233 2.539245 3.093006 0.000000 5.950561 5.099153 6.576597 9.984681 6.068278 5.771087 7.546563 7.102633 4.698374 7.804523 8.351166 7.372260 5.171026 9.342611 9.789809 4.225455 2.806746 2.184320 1.095901 7.389642 7.921661 3.663703 4.935751 7.500223 7.460332 8.412315 8.123545 8.361524 7.470037 5.202639 4.898319 9.806383 9.782344 10.491178 10.239912 4.832743 4.471370 2.597503 3.137655 3.092194 2.535413 1.766849 0.000000 6.923116 5.865860 8.240935 10.703365 6.890770 7.103989 8.454477 8.502434 6.183136 8.716721 9.024223 8.944434 6.845213 10.237063 10.494108 4.696161 3.487992 2.176613 1.096425 8.754550 9.237432 5.109276 6.349432 8.239170 8.540417 9.066142 8.603495 9.952722 9.038861 6.870772 6.627764 10.831179 10.639106 11.055915 11.074326 4.965828 4.890426 3.788451 3.783155 2.499672 2.506423 1.766356 1.765816 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3868816 0.2350564 0.1663547</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-14.01981 -14.01936 -9.94900 -9.94463 -9.94380 -9.94340 -9.94285 -9.93627 -9.93479 -9.93419 -9.93398 -9.89752 -9.89710 -9.88314 -6.46095 -4.67760 -4.67655 -4.67523 -0.98297 -0.95167 -0.95024 -0.91507 -0.85097 -0.83812 -0.72967 -0.71049 -0.70879 -0.67159 -0.64225 -0.62299 -0.60256 -0.59978 -0.58213 -0.53879 -0.52994 -0.51503 -0.50242 -0.48055 -0.47236 -0.43931 -0.43124 -0.42975 -0.42586 -0.42075 -0.42051 -0.41592 -0.40503 -0.39799 -0.39566 -0.38660 -0.38171 -0.37257 -0.36400 -0.35822 -0.35723 -0.34974 -0.33343 -0.32573 -0.32482 -0.31964 -0.31821 -0.31573 -0.30090 -0.29310 -0.28230 -0.26606 -0.25856 -0.25415 -0.25069 -0.24457 -0.21910 -0.21308 -0.19757 -0.19585</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="248">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</array>
                     <array dataType="xsd:string"
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                            dictRef="x:label"
                            size="248">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
                     <matrix cols="1"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9127</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.0958 -129.2104 -128.0178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.6458 0.9212 -4.2668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.6789 -3.4358 -2.2431 10.6458 0.9212 -4.2668</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.1887 115.4391 -25.6489 -7.6294 -12.3615 2.4364 -32.2943 -0.6782 28.8275 -6.4010</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3262.2629 -5436.3393 -731.9857 -258.4450 -49.9623 -347.8326 -24.9832 -57.6424 138.3975 -1448.9942 -667.3272 -884.2060 48.5028 14.7809 -136.9532</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="0.365239"
                                 y3="-0.097723"
                                 z3="0.398378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.304878"
                                 y3="0.597809"
                                 z3="-0.907424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.759281"
                                 y3="1.528738"
                                 z3="-0.869461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.421853"
                                 y3="-4.590305"
                                 z3="-0.127012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.003775"
                                 y3="0.161542"
                                 z3="1.84477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.17908"
                                 y3="0.546412"
                                 z3="-0.081382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.153449"
                                 y3="-1.800725"
                                 z3="0.130391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.401681"
                                 y3="0.074154"
                                 z3="0.618698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.317047"
                                 y3="1.931155"
                                 z3="-0.600555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.261222"
                                 y3="-2.342957"
                                 z3="-1.183208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.859368"
                                 y3="-2.778854"
                                 z3="0.99112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.590212"
                                 y3="0.160641"
                                 z3="-0.356017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.528389"
                                 y3="1.973391"
                                 z3="-1.548321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.128205"
                                 y3="-3.595206"
                                 z3="-0.950319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.046546"
                                 y3="-4.00812"
                                 z3="1.175805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.741896"
                                 y3="0.887249"
                                 z3="-0.637288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.940679"
                                 y3="2.33032"
                                 z3="-0.157705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.439138"
                                 y3="2.681731"
                                 z3="0.003956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.654269"
                                 y3="4.136031"
                                 z3="0.475659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.60901"
                                 y3="0.703153"
                                 z3="1.510693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.25416"
                                 y3="-0.969522"
                                 z3="0.949824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.398069"
                                 y3="2.205274"
                                 z3="-1.143074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.475187"
                                 y3="2.647935"
                                 z3="0.233919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.629965"
                                 y3="-2.615223"
                                 z3="-1.787733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.834034"
                                 y3="-1.573259"
                                 z3="-1.730659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.086929"
                                 y3="-2.300609"
                                 z3="1.960142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.813643"
                                 y3="-3.097594"
                                 z3="0.518514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.538131"
                                 y3="-0.081427"
                                 z3="0.152992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.428986"
                                 y3="-0.542525"
                                 z3="-1.203035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.330712"
                                 y3="1.325518"
                                 z3="-2.429497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.735466"
                                 y3="3.004048"
                                 z3="-1.881031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.079503"
                                 y3="-3.303351"
                                 z3="-0.45214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.350711"
                                 y3="-4.107195"
                                 z3="-1.901372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.47892"
                                 y3="-4.81411"
                                 z3="1.714043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.962558"
                                 y3="-3.717814"
                                 z3="1.734938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.238261"
                                 y3="0.708654"
                                 z3="-1.60796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.137007"
                                 y3="0.174429"
                                 z3="0.113272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.418838"
                                 y3="2.459318"
                                 z3="0.810019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.473524"
                                 y3="3.021654"
                                 z3="-0.887032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.964056"
                                 y3="2.524966"
                                 z3="-0.960906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.903372"
                                 y3="1.986191"
                                 z3="0.732168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.223818"
                                 y3="4.85518"
                                 z3="-0.246452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.168257"
                                 y3="4.309988"
                                 z3="1.453652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.729259"
                                 y3="4.368935"
                                 z3="0.585228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C12H25N2O4P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.1131609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H25N2O4P/c1-2-3-8-18-19(15,13-4-9-16-10-5-13)14-6-11-17-12-7-14/h2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,8,9,10,11,16,12,13,14,15,6,7,5,3,4,2,1/E:(4,5,6,7)(9,10,11,12)(13,14)(16,17)/CRV:15.1,19.4/rA:44P4OOOO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s17;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.752657 0.000000 4.611340 5.149154 0.000000 4.591170 5.523329 7.009447 0.000000 1.602184 2.802777 5.650042 5.338576 0.000000 1.740690 2.618213 2.871144 5.192430 2.936502 0.000000 1.736920 2.855838 5.233974 2.859892 2.740920 2.707311 0.000000 2.780994 4.042504 2.484655 5.121814 3.620500 1.485898 3.206603 0.000000 2.818563 2.957444 2.489730 6.599625 3.807539 1.485291 4.077201 2.472137 0.000000 2.816904 3.343177 5.227320 2.488357 4.128121 3.225668 1.480375 3.697411 4.440978 0.000000 2.789976 3.899332 6.583998 2.484573 3.065208 4.045111 1.481861 4.348883 5.427190 2.484638 0.000000 4.035029 4.945409 1.471020 5.715105 5.093935 2.457193 4.254238 1.539531 2.891677 4.246695 5.500378 0.000000 4.056135 4.122731 1.474335 7.038446 5.222264 2.451288 4.924863 2.884289 1.538634 4.889194 6.364706 2.415599 0.000000 4.035065 4.848001 5.760547 1.472069 5.145000 4.232096 2.455755 4.189004 5.540638 1.540787 2.895870 4.530017 5.772989 0.000000 4.008138 5.232664 6.973113 1.475509 4.351640 4.858695 2.450608 4.745733 6.328082 2.895478 1.538143 5.681779 7.025587 2.420926 0.000000 2.773314 1.490560 6.536874 6.346123 3.115819 3.974828 3.809802 5.356772 4.191194 4.444207 4.431245 6.379864 5.457618 5.930268 5.918391 0.000000 3.582948 2.497903 6.785175 7.694324 3.530595 4.490053 4.991712 5.850974 4.299265 5.757026 5.635185 6.884720 5.654371 7.231592 7.132853 1.533613 0.000000 4.947483 3.872587 8.325042 8.748079 4.641300 6.010928 6.202865 7.346712 5.836306 6.982137 6.603577 8.423535 7.173405 8.444282 8.139331 2.551860 1.547580 0.000000 6.027141 5.064618 8.910396 10.113316 5.567507 6.871945 7.457993 8.142834 6.455721 8.300071 7.904594 9.190587 7.769433 9.759224 9.429479 3.930700 2.568683 1.543947 0.000000 3.274874 4.601837 2.769448 5.957049 3.668400 2.145686 3.975653 1.110982 2.763064 4.695529 4.942061 2.177541 3.313241 5.169647 5.373497 5.768874 6.019159 7.474049 8.100072 0.000000 2.815204 4.309599 3.437513 4.198451 3.562916 2.125379 2.675621 1.104838 3.419910 3.226135 3.601310 2.183466 3.869970 3.431112 3.762672 5.561213 6.253154 7.682874 8.603365 1.799538 0.000000 2.874458 2.353615 3.439522 6.871160 3.881909 2.118724 4.239565 3.414670 1.101812 4.550466 5.565739 3.871661 2.180885 5.849429 6.641312 3.442730 3.483364 4.994123 5.645728 3.766577 4.231386 0.000000 3.309509 3.637918 2.772568 7.323381 3.862932 2.145576 4.738539 2.762390 1.111363 5.328318 5.955966 3.317829 2.177297 6.363932 6.872499 4.652183 4.444561 5.918891 6.312139 2.588027 3.768994 1.803398 0.000000 3.344693 3.399121 6.105827 2.786622 4.587509 4.022463 2.137680 4.713230 5.086237 1.110763 2.793103 5.250250 5.575652 2.180091 3.343709 4.248657 5.696910 6.765920 8.179083 5.690535 4.303571 4.970878 6.018270 0.000000 2.854517 3.156929 4.349841 3.441531 4.378444 2.707799 2.119049 3.269703 3.713672 1.104650 3.424784 3.534482 3.934821 2.187175 3.872494 4.476253 5.653369 6.994297 8.221029 4.340386 3.092934 3.848719 4.699907 1.797843 0.000000 2.795112 4.083045 6.793843 3.446062 2.466255 4.172307 2.114062 4.428246 5.499463 3.420519 1.104313 5.770441 6.606581 3.879895 2.194435 4.432605 5.419148 6.315669 7.507325 4.783780 3.735694 5.669052 5.833727 3.788716 4.223878 0.000000 3.333397 3.993512 7.374748 2.764476 3.610653 4.753425 2.142138 5.276265 6.028421 2.787544 1.111572 6.370443 6.988558 3.325591 2.172877 4.251647 5.584778 6.368563 7.771507 5.915231 4.611045 5.981050 6.626350 2.636769 3.793754 1.800442 0.000000 4.909533 5.977173 2.060254 6.111638 5.799471 3.425249 4.996740 2.192146 3.872170 5.019153 6.091926 1.102831 3.340030 5.019116 6.053048 7.386587 7.864201 9.394073 10.118858 2.486046 2.576854 4.903968 4.103364 6.074187 4.415205 6.311248 7.041016 0.000000 4.142284 4.878239 2.123793 5.156084 5.425328 2.739701 4.024292 2.180449 3.307924 3.643717 5.310881 1.112598 2.694462 3.830969 5.395380 6.359568 7.065308 8.588366 9.489252 3.096513 2.489446 4.091509 4.007643 4.594892 2.841579 5.787057 6.080893 1.811525 0.000000 4.158202 4.007965 2.125046 6.628887 5.544637 2.728902 4.743151 3.295822 2.177003 4.392464 6.222788 2.691208 1.111435 5.277075 6.831055 5.397726 5.827369 7.320647 8.070246 3.998735 4.085692 2.482733 3.094268 4.970605 3.336365 6.640632 6.740205 3.677151 2.489980 0.000000 4.942778 4.802320 2.061070 8.130411 5.995277 3.420679 5.956298 3.865790 2.191490 5.932900 7.390130 3.337847 1.102647 6.855630 8.108331 6.002435 5.970124 7.425093 7.838594 4.100475 4.902515 2.577992 2.487595 6.550651 4.958810 7.583184 7.980115 4.111813 3.676795 1.811657 0.000000 4.120218 5.184628 5.132728 2.123620 5.175701 3.971006 2.753779 3.557812 5.291825 2.182421 3.315879 3.780306 5.408060 1.112802 2.698114 6.390719 7.551633 8.861259 10.077147 4.492790 2.728143 5.800823 6.021103 3.098152 2.485763 4.104983 4.017597 4.097783 3.163401 5.039789 6.500407 0.000000 4.930436 5.493373 6.215287 2.060225 6.148113 4.999787 3.422040 4.993893 6.176968 2.194375 3.874977 5.061413 6.203636 1.102789 3.343602 6.579651 7.930826 9.123713 10.471907 6.030336 4.334804 6.428826 7.085672 2.482332 2.591703 4.910919 4.109535 5.530539 4.184946 5.545601 7.244842 1.810408 0.000000 4.897776 6.069857 8.054103 2.061787 5.004966 5.891325 3.419704 5.778647 7.354010 3.879236 2.193087 6.752121 8.109075 3.341766 1.102468 6.569271 7.785024 8.648431 9.953500 6.325888 4.778557 7.629154 7.854389 4.137676 4.908455 2.597678 2.481371 7.071490 6.482863 7.921995 9.185882 3.676992 4.113211 0.000000 4.080992 5.545083 6.490829 2.126138 4.350625 4.639992 2.737750 4.206672 6.122993 3.301163 2.180442 5.130212 6.754364 2.693153 1.111749 6.368441 7.442935 8.551538 9.737423 4.722927 3.136518 6.609431 6.560382 4.020081 4.077498 2.501916 3.093809 5.339530 4.979700 6.682033 7.835934 2.490513 3.677639 1.811121 0.000000 3.595816 2.059370 7.084033 6.608222 4.148928 4.676502 4.339921 6.096683 4.822884 4.662524 4.957525 6.963887 5.904013 6.166177 6.386491 1.104753 2.195813 2.816632 4.253641 6.626960 6.286908 3.959657 5.419402 4.228910 4.669665 5.139576 4.586824 8.012331 6.795704 5.662941 6.405374 6.760970 6.658615 7.010749 6.958122 0.000000 2.799652 2.139572 7.096387 5.951967 2.747532 4.336459 3.578149 5.562605 4.840892 4.423354 3.831467 6.743582 6.172023 5.790805 5.362621 1.107955 2.181706 2.827377 4.257663 5.937091 5.574327 4.266087 5.234990 4.204907 4.714199 3.706691 3.552696 7.679504 6.734905 6.138944 6.816885 6.294968 6.521557 5.874813 5.880969 1.805073 0.000000 3.305325 2.766900 6.469605 7.657985 2.890136 4.171190 4.872561 5.381730 4.028090 5.849575 5.468381 6.538520 5.502086 7.234471 6.931066 2.161126 1.107000 2.186508 2.814305 5.371621 5.797707 3.437161 3.940926 5.974893 5.770434 5.074807 5.597367 7.435489 6.874627 5.859880 5.839977 7.418657 8.042402 7.581775 7.102554 3.095626 2.494382 0.000000 3.978399 2.690943 6.409131 8.179411 4.219377 4.485244 5.447315 5.892589 3.954704 6.028732 6.307047 6.725791 5.153182 7.533877 7.747501 2.165660 1.108194 2.184730 2.802572 6.079200 6.454031 2.996344 4.121712 5.998696 5.724061 6.193184 6.313177 7.737833 6.902380 5.323228 5.303010 7.805438 8.153168 8.493718 8.006361 2.540577 3.089904 1.788629 0.000000 5.465827 4.135986 8.780515 8.962727 5.398279 6.513552 6.560829 7.921850 6.319392 7.144902 6.984939 8.895584 7.535650 8.635524 8.506050 2.779360 2.185651 1.109538 2.180646 8.171850 8.244087 5.374734 6.550311 6.774181 7.141836 6.844765 6.612637 9.915927 8.939310 7.537179 7.769091 9.156410 9.205776 9.007433 9.020235 2.587670 3.164963 3.101390 2.540651 0.000000 5.004874 4.191064 8.821340 8.505675 4.446806 6.303257 6.104477 7.551990 6.361823 7.005942 6.255132 8.755441 7.773793 8.388247 7.786544 2.784790 2.182306 1.108865 2.179371 7.660820 7.746862 5.627593 6.432120 6.766455 7.187004 5.869396 5.952894 9.682585 8.920067 7.922410 8.137363 8.839817 9.120221 8.172145 8.243200 3.143388 2.604910 2.530379 3.098088 1.777768 0.000000 6.311551 5.204066 8.670826 10.526809 6.064002 6.912600 7.810953 8.216077 6.275069 8.532659 8.433835 9.116456 7.455995 10.027393 9.940670 4.253625 2.833591 2.198397 1.106304 8.186233 8.793317 5.402571 6.130362 8.431977 8.313217 8.118771 8.345103 10.064859 9.413589 7.757967 7.384454 10.311924 10.683552 10.552866 10.213747 4.474227 4.818712 3.180289 2.614515 2.547213 3.106540 0.000000 5.916457 5.249180 8.716540 10.138186 5.232258 6.716759 7.430378 7.861522 6.321960 8.416353 7.836731 8.982529 7.701727 9.814463 9.329131 4.256956 2.832402 2.196864 1.105866 7.677491 8.329136 5.658988 6.008214 8.425238 8.353165 7.311026 7.828855 9.837553 9.398030 8.137721 7.777338 10.031424 10.609626 9.845211 9.531526 4.817465 4.467991 2.626730 3.163973 3.106395 2.541843 1.786246 0.000000 6.982740 6.002045 10.010756 10.890888 6.451264 7.923460 8.328340 9.195567 7.549787 9.168573 8.658607 10.268799 8.858861 10.621218 10.192338 4.747738 3.533281 2.202032 1.105375 9.155390 9.610777 6.724032 7.415477 8.967285 9.151493 8.241628 8.431225 11.198743 10.544846 9.127655 8.921711 10.996220 11.320509 10.638074 10.559250 4.940931 4.953422 3.828323 3.818708 2.525131 2.526094 1.787311 1.787278 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3749302 0.2273691 0.1587825</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= 236 236 236 236 236 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 14196 NPrTT= 69851 LenC2= 12520 LenP2D= 38313.</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= 248 RedAO= T EigKep= 3.22D-03 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44.</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">-1222.11986189682</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.04584239153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.074019505290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.41370493618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.367862544643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.54467689135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130971955172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62380265271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079125761358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62718609979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003383447083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62798074547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000794645676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62809426685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000113521380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62809714086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002874019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62811890838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021767511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62811906910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000160723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62811936441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000295316</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62811957452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62811959647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62811959781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62811959790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.62811959789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-1222.62811960</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.218196024118e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.488278215419e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.238177600307e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   939524096 MDV=   462638845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638845 LenY=   462576900</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.56036073e-01 2.66890893e-01 -6.06862377e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045984893 -0.028306022 -0.083957166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009904325 -0.002855498 -0.016515894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014088992 0.012372620 0.006532149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009069941 -0.015984339 -0.006933990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020359271 0.019683557 0.111279124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007277429 -0.001102249 0.009866512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009218067 -0.002074638 -0.004945953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011838605 -0.007929591 -0.007568304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006171274 0.010478192 -0.009194016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009101003 -0.001743302 -0.010510570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006708716 -0.005336753 0.014258398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005477667 -0.003479480 0.005823834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002755867 0.006536012 0.003952964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014490 0.000876791 -0.008076329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007174463 -0.002702024 0.004877027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018355082 0.004429252 -0.009299754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004445800 0.001219143 0.000578011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001932345 -0.000033609 0.002129775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004239369 0.005183610 0.000361390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003207045 0.001783080 -0.001537407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003691928 0.006494592 0.001363895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015873262 -0.005163524 0.003639721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000932996 -0.004318732 -0.001677789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002048847 0.000516463 0.005130977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002790695 -0.002591507 0.004729273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000242404 0.000043864 -0.007834854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001860425 0.002055349 -0.003208684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001141792 -0.007697713 -0.001497974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001554050 -0.005636213 -0.003708474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554444 -0.000566738 -0.003628714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007643494 0.000356389 -0.001979320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005504844 0.004229035 -0.000736189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003928153 0.006371837 -0.002745656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001120085 0.003786385 0.006706223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003339873 0.003029402 0.005038746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003650736 0.006634598 0.002680825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001936814 -0.000407247 -0.002408089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011247293 -0.001112684 0.001777976</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001855029 -0.001063566 0.001014531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000012358 -0.000675314 -0.000565094</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000724017 -0.000183327 0.000090818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000861235 -0.001807464 -0.006167426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006215356 0.002539093 0.001161216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004353987 0.004152272 0.001704261</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.111279124</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014477753</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">-1222.66771405177</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66772999036</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015938594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66772907639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000913970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66773010509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001028694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66773011590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66773011958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66773011973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66773011977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</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">-1222.66773012</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.217277302270e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.434682252620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.212060841415e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604252.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206126 IEndB=      206126 NGot=   939524096 MDV=   462638845</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638845 LenY=   462576900</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="248">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-76.490093 -18.780138 -18.766114 -18.765712 -18.729467 -14.021724 -14.021188 -9.949721 -9.949579 -9.949290 -9.946697 -9.946422 -9.939603 -9.939111 -9.934723 -9.934280 -9.895684 -9.891002 -9.882567 -6.459838 -4.676792 -4.675790 -4.675111 -0.944396 -0.939243 -0.937068 -0.877654 -0.841243 -0.834957 -0.719507 -0.711084 -0.709786 -0.669256 -0.644147 -0.627125 -0.598990 -0.598479 -0.576969 -0.550286 -0.522600 -0.520014 -0.500199 -0.480541 -0.462552 -0.433270 -0.429666 -0.428359 -0.426360 -0.424315 -0.419316 -0.418505 -0.400478 -0.392359 -0.390034 -0.383735 -0.380962 -0.371859 -0.362748 -0.361358 -0.349628 -0.345736 -0.327937 -0.326844 -0.326019 -0.324474 -0.320072 -0.311455 -0.296202 -0.287649 -0.281594 -0.266585 -0.265364 -0.251851 -0.238617 -0.227838 -0.222904 -0.217738 -0.196365 -0.192111 -0.025057 0.019606 0.037316 0.044969 0.057351 0.064763 0.068052 0.078384 0.084617 0.092663 0.097238 0.099689 0.104870 0.109361 0.111460 0.115136 0.120896 0.131793 0.136531 0.141687 0.147474 0.148600 0.148641 0.152849 0.154998 0.157678 0.162173 0.163489 0.173630 0.176457 0.178555 0.182943 0.184027 0.186893 0.192767 0.197136 0.200289 0.202833 0.209469 0.212054 0.214736 0.222610 0.225456 0.232046 0.241696 0.242964 0.254655 0.271402 0.273208 0.282039 0.289877 0.298938 0.304754 0.306051 0.309450 0.314643 0.320228 0.327327 0.341862 0.342573 0.349271 0.357633 0.360019 0.365606 0.371927 0.373507 0.376789 0.381458 0.385306 0.391157 0.407675 0.412485 0.432804 0.436724 0.460077 0.465950 0.479730 0.487811 0.495809 0.511356 0.522135 0.567528 0.589952 0.613450 0.625434 0.638763 0.660598 0.670402 0.691796 0.701349 0.761690 0.783291 0.795602 0.803334 0.831254 0.839269 0.846717 0.860371 0.871491 0.881803 0.887284 0.901440 0.908432 0.914940 0.929904 0.934159 0.957479 0.960707 0.976581 0.987601 0.996342 1.009472 1.018505 1.025244 1.044745 1.050161 1.067386 1.079887 1.082855 1.085992 1.101514 1.104562 1.110016 1.121975 1.129057 1.133383 1.139938 1.157227 1.159021 1.169153 1.183145 1.209594 1.214616 1.223639 1.242192 1.256771 1.264087 1.357868 1.380169 1.461385 1.473419 1.486124 1.598385 1.687768 1.710663 1.714018 4.731460 4.781888 4.828248 6.322130 22.445352 22.456957 22.474850 22.537066 22.540778 22.575820 22.586714 22.597086 22.637746 22.640618 22.644052 22.667888 31.473130 31.504139 41.502848 41.511717 41.521600 41.541323 166.698113</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.217277302270D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11087S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T06:37:59.000+01:00</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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">P O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">1.361415 -0.498446 -0.236078 -0.238656 -0.622605 -0.474188 -0.514151 -0.329086 -0.289014 -0.320418 -0.313381 -0.313556 -0.315394 -0.316229 -0.311788 -0.324647 -0.304463 -0.362351 -0.698812 0.231479 0.240461 0.190176 0.242685 0.243543 0.232220 0.248115 0.219256 0.218891 0.195434 0.198295 0.218913 0.192414 0.219592 0.219132 0.197828 0.215711 0.252450 0.174496 0.215821 0.198693 0.204421 0.215626 0.213231 0.222965</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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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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                        id="a29"
                        x3="-3.42898551"
                        y3="-0.54252462"
                        z3="-1.20303497"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.3307117"
                        y3="1.32551831"
                        z3="-2.4294972"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.73546569"
                        y3="3.00404771"
                        z3="-1.88103066"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.07950286"
                        y3="-3.30335052"
                        z3="-0.45214009"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.35071088"
                        y3="-4.10719483"
                        z3="-1.90137192"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.4789198"
                        y3="-4.81411025"
                        z3="1.71404349"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.96255796"
                        y3="-3.71781401"
                        z3="1.7349381"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.2382611"
                        y3="0.70865404"
                        z3="-1.60795974"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.13700723"
                        y3="0.17442918"
                        z3="0.11327243"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.41883817"
                        y3="2.4593183"
                        z3="0.81001918"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.47352379"
                        y3="3.02165429"
                        z3="-0.88703177"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.96405583"
                        y3="2.52496632"
                        z3="-0.96090617"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.9033717"
                        y3="1.98619116"
                        z3="0.7321677"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.22381757"
                        y3="4.8551802"
                        z3="-0.24645232"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.16825743"
                        y3="4.30998792"
                        z3="1.45365202"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.72925949"
                        y3="4.36893478"
                        z3="0.58522762"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.1131609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H25N2O4P/c1-2-3-8-18-19(15,13-4-9-16-10-5-13)14-6-11-17-12-7-14/h2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,8,9,10,11,16,12,13,14,15,6,7,5,3,4,2,1/E:(4,5,6,7)(9,10,11,12)(13,14)(16,17)/CRV:15.1,19.4/rA:44P4OOOO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s17;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000219232</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H25N2O4P)]</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="0.36524"
                        y3="-0.09772"
                        z3="0.39838"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.30488"
                        y3="0.59781"
                        z3="-0.90742"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.75928"
                        y3="1.52874"
                        z3="-0.86946"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.42185"
                        y3="-4.5903"
                        z3="-0.12701"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.00378"
                        y3="0.16154"
                        z3="1.84477"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.17908"
                        y3="0.54641"
                        z3="-0.08138"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.15345"
                        y3="-1.80073"
                        z3="0.13039"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.40168"
                        y3="0.07415"
                        z3="0.6187"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.31705"
                        y3="1.93116"
                        z3="-0.60056"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.26122"
                        y3="-2.34296"
                        z3="-1.18321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.85937"
                        y3="-2.77885"
                        z3="0.99112"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.59021"
                        y3="0.16064"
                        z3="-0.35602"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.52839"
                        y3="1.97339"
                        z3="-1.54832"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.12821"
                        y3="-3.59521"
                        z3="-0.95032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.04655"
                        y3="-4.00812"
                        z3="1.1758"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.7419"
                        y3="0.88725"
                        z3="-0.63729"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.94068"
                        y3="2.33032"
                        z3="-0.15771"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.43914"
                        y3="2.68173"
                        z3="0.00396"/>
                  <atom elementType="C"
                        id="a19"
                        x3="4.65427"
                        y3="4.13603"
                        z3="0.47566"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.60901"
                        y3="0.70315"
                        z3="1.51069"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.25416"
                        y3="-0.96952"
                        z3="0.94982"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.39807"
                        y3="2.20527"
                        z3="-1.14307"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.47519"
                        y3="2.64794"
                        z3="0.23392"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.62997"
                        y3="-2.61522"
                        z3="-1.78773"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.83403"
                        y3="-1.57326"
                        z3="-1.73066"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.08693"
                        y3="-2.30061"
                        z3="1.96014"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.81364"
                        y3="-3.09759"
                        z3="0.51851"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.53813"
                        y3="-0.08143"
                        z3="0.15299"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.42899"
                        y3="-0.54253"
                        z3="-1.20304"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.33071"
                        y3="1.32552"
                        z3="-2.4295"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.73547"
                        y3="3.00405"
                        z3="-1.88103"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.0795"
                        y3="-3.30335"
                        z3="-0.45214"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.35071"
                        y3="-4.10719"
                        z3="-1.90137"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.47892"
                        y3="-4.81411"
                        z3="1.71404"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.96256"
                        y3="-3.71781"
                        z3="1.73494"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.23826"
                        y3="0.70865"
                        z3="-1.60796"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.13701"
                        y3="0.17443"
                        z3="0.11327"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.41884"
                        y3="2.45932"
                        z3="0.81002"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.47352"
                        y3="3.02165"
                        z3="-0.88703"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.96406"
                        y3="2.52497"
                        z3="-0.96091"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.90337"
                        y3="1.98619"
                        z3="0.73217"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.22382"
                        y3="4.85518"
                        z3="-0.24645"/>
                  <atom elementType="H"
                        id="a43"
                        x3="4.16826"
                        y3="4.30999"
                        z3="1.45365"/>
                  <atom elementType="H"
                        id="a44"
                        x3="5.72926"
                        y3="4.36894"
                        z3="0.58523"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <formula concise="C12H25N2O4P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.1131609999998</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/C12H25N2O4P/c1-2-3-8-18-19(15,13-4-9-16-10-5-13)14-6-11-17-12-7-14/h2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,8,9,10,11,16,12,13,14,15,6,7,5,3,4,2,1/E:(4,5,6,7)(9,10,11,12)(13,14)(16,17)/CRV:15.1,19.4/rA:44P4OOOO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s17;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/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-11011.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=000219232-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=7GB</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">000219232</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">31 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">1 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000528 0.000099 0.074738 0.026042</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.608246e-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">1782.6763640821</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">79</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">79</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="0.365239"
                                 y3="-0.097723"
                                 z3="0.398378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.304878"
                                 y3="0.597809"
                                 z3="-0.907424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.759281"
                                 y3="1.528738"
                                 z3="-0.869461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.421853"
                                 y3="-4.590305"
                                 z3="-0.127012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.003775"
                                 y3="0.161542"
                                 z3="1.84477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.17908"
                                 y3="0.546412"
                                 z3="-0.081382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.153449"
                                 y3="-1.800725"
                                 z3="0.130391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.401681"
                                 y3="0.074154"
                                 z3="0.618698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.317047"
                                 y3="1.931155"
                                 z3="-0.600555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.261222"
                                 y3="-2.342957"
                                 z3="-1.183208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.859368"
                                 y3="-2.778854"
                                 z3="0.99112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.590212"
                                 y3="0.160641"
                                 z3="-0.356017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.528389"
                                 y3="1.973391"
                                 z3="-1.548321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.128205"
                                 y3="-3.595206"
                                 z3="-0.950319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.046546"
                                 y3="-4.00812"
                                 z3="1.175805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.741896"
                                 y3="0.887249"
                                 z3="-0.637288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.940679"
                                 y3="2.33032"
                                 z3="-0.157705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.439138"
                                 y3="2.681731"
                                 z3="0.003956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="4.654269"
                                 y3="4.136031"
                                 z3="0.475659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.60901"
                                 y3="0.703153"
                                 z3="1.510693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.25416"
                                 y3="-0.969522"
                                 z3="0.949824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.398069"
                                 y3="2.205274"
                                 z3="-1.143074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.475187"
                                 y3="2.647935"
                                 z3="0.233919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.629965"
                                 y3="-2.615223"
                                 z3="-1.787733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.834034"
                                 y3="-1.573259"
                                 z3="-1.730659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.086929"
                                 y3="-2.300609"
                                 z3="1.960142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.813643"
                                 y3="-3.097594"
                                 z3="0.518514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.538131"
                                 y3="-0.081427"
                                 z3="0.152992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.428986"
                                 y3="-0.542525"
                                 z3="-1.203035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.330712"
                                 y3="1.325518"
                                 z3="-2.429497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.735466"
                                 y3="3.004048"
                                 z3="-1.881031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.079503"
                                 y3="-3.303351"
                                 z3="-0.45214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.350711"
                                 y3="-4.107195"
                                 z3="-1.901372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.47892"
                                 y3="-4.81411"
                                 z3="1.714043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.962558"
                                 y3="-3.717814"
                                 z3="1.734938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.238261"
                                 y3="0.708654"
                                 z3="-1.60796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.137007"
                                 y3="0.174429"
                                 z3="0.113272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.418838"
                                 y3="2.459318"
                                 z3="0.810019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.473524"
                                 y3="3.021654"
                                 z3="-0.887032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.964056"
                                 y3="2.524966"
                                 z3="-0.960906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.903372"
                                 y3="1.986191"
                                 z3="0.732168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.223818"
                                 y3="4.85518"
                                 z3="-0.246452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.168257"
                                 y3="4.309988"
                                 z3="1.453652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.729259"
                                 y3="4.368935"
                                 z3="0.585228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C12H25N2O4P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.1131609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H25N2O4P/c1-2-3-8-18-19(15,13-4-9-16-10-5-13)14-6-11-17-12-7-14/h2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,8,9,10,11,16,12,13,14,15,6,7,5,3,4,2,1/E:(4,5,6,7)(9,10,11,12)(13,14)(16,17)/CRV:15.1,19.4/rA:44P4OOOO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s17;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 1.752657 0.000000 4.611340 5.149153 0.000000 4.591170 5.523330 7.009447 0.000000 1.602185 2.802778 5.650042 5.338576 0.000000 1.740690 2.618212 2.871144 5.192431 2.936502 0.000000 1.736919 2.855839 5.233974 2.859893 2.740920 2.707311 0.000000 2.780994 4.042504 2.484655 5.121814 3.620500 1.485898 3.206603 0.000000 2.818563 2.957443 2.489730 6.599625 3.807540 1.485291 4.077201 2.472137 0.000000 2.816903 3.343177 5.227320 2.488358 4.128121 3.225668 1.480375 3.697412 4.440978 0.000000 2.789977 3.899333 6.583998 2.484573 3.065208 4.045111 1.481861 4.348884 5.427190 2.484639 0.000000 4.035029 4.945409 1.471020 5.715105 5.093936 2.457194 4.254239 1.539531 2.891677 4.246695 5.500379 0.000000 4.056135 4.122731 1.474335 7.038446 5.222264 2.451288 4.924864 2.884290 1.538634 4.889194 6.364707 2.415599 0.000000 4.035065 4.848000 5.760547 1.472070 5.144999 4.232096 2.455755 4.189004 5.540637 1.540787 2.895870 4.530018 5.772988 0.000000 4.008137 5.232664 6.973113 1.475509 4.351640 4.858695 2.450608 4.745734 6.328081 2.895479 1.538143 5.681779 7.025588 2.420927 0.000000 2.773314 1.490560 6.536873 6.346124 3.115819 3.974828 3.809802 5.356772 4.191194 4.444207 4.431245 6.379864 5.457618 5.930268 5.918391 0.000000 3.582947 2.497903 6.785175 7.694323 3.530595 4.490052 4.991711 5.850974 4.299265 5.757026 5.635185 6.884720 5.654371 7.231591 7.132852 1.533613 0.000000 4.947483 3.872587 8.325042 8.748079 4.641300 6.010927 6.202864 7.346712 5.836306 6.982137 6.603577 8.423535 7.173405 8.444281 8.139330 2.551860 1.547580 0.000000 6.027141 5.064618 8.910396 10.113316 5.567507 6.871944 7.457993 8.142833 6.455721 8.300071 7.904594 9.190586 7.769433 9.759224 9.429478 3.930700 2.568683 1.543947 0.000000 3.274875 4.601837 2.769449 5.957049 3.668401 2.145686 3.975653 1.110982 2.763064 4.695529 4.942062 2.177541 3.313242 5.169647 5.373497 5.768874 6.019159 7.474050 8.100072 0.000000 2.815205 4.309600 3.437512 4.198451 3.562917 2.125380 2.675621 1.104838 3.419910 3.226136 3.601311 2.183466 3.869970 3.431113 3.762673 5.561214 6.253154 7.682874 8.603365 1.799537 0.000000 2.874458 2.353615 3.439522 6.871160 3.881909 2.118724 4.239565 3.414670 1.101812 4.550466 5.565740 3.871661 2.180885 5.849429 6.641313 3.442730 3.483364 4.994123 5.645727 3.766578 4.231386 0.000000 3.309509 3.637917 2.772568 7.323381 3.862932 2.145575 4.738539 2.762389 1.111363 5.328317 5.955967 3.317829 2.177297 6.363932 6.872498 4.652183 4.444561 5.918891 6.312139 2.588027 3.768994 1.803397 0.000000 3.344692 3.399121 6.105826 2.786622 4.587509 4.022464 2.137680 4.713230 5.086236 1.110763 2.793103 5.250250 5.575652 2.180090 3.343709 4.248657 5.696910 6.765920 8.179083 5.690535 4.303571 4.970878 6.018270 0.000000 2.854516 3.156928 4.349841 3.441532 4.378444 2.707799 2.119049 3.269704 3.713671 1.104650 3.424785 3.534483 3.934820 2.187176 3.872495 4.476252 5.653368 6.994296 8.221028 4.340386 3.092935 3.848718 4.699907 1.797843 0.000000 2.795112 4.083046 6.793843 3.446062 2.466255 4.172307 2.114062 4.428247 5.499463 3.420520 1.104312 5.770441 6.606581 3.879895 2.194435 4.432606 5.419148 6.315669 7.507326 4.783780 3.735694 5.669052 5.833727 3.788715 4.223878 0.000000 3.333397 3.993513 7.374748 2.764477 3.610652 4.753425 2.142137 5.276266 6.028420 2.787544 1.111572 6.370443 6.988558 3.325591 2.172876 4.251647 5.584777 6.368563 7.771507 5.915231 4.611045 5.981050 6.626349 2.636769 3.793754 1.800442 0.000000 4.909533 5.977173 2.060255 6.111639 5.799471 3.425250 4.996741 2.192146 3.872170 5.019153 6.091926 1.102832 3.340031 5.019117 6.053049 7.386587 7.864201 9.394073 10.118858 2.486046 2.576854 4.903968 4.103364 6.074187 4.415205 6.311249 7.041016 0.000000 4.142284 4.878239 2.123793 5.156084 5.425329 2.739702 4.024293 2.180449 3.307924 3.643718 5.310882 1.112599 2.694463 3.830969 5.395380 6.359568 7.065309 8.588366 9.489252 3.096513 2.489447 4.091510 4.007643 4.594892 2.841580 5.787058 6.080894 1.811525 0.000000 4.158202 4.007965 2.125046 6.628887 5.544637 2.728902 4.743151 3.295822 2.177003 4.392463 6.222789 2.691208 1.111435 5.277075 6.831055 5.397726 5.827369 7.320647 8.070246 3.998735 4.085692 2.482733 3.094268 4.970604 3.336364 6.640632 6.740205 3.677151 2.489980 0.000000 4.942779 4.802320 2.061070 8.130411 5.995278 3.420680 5.956299 3.865791 2.191491 5.932900 7.390131 3.337847 1.102647 6.855630 8.108331 6.002435 5.970124 7.425093 7.838594 4.100476 4.902515 2.577992 2.487596 6.550652 4.958810 7.583185 7.980116 4.111813 3.676796 1.811658 0.000000 4.120218 5.184628 5.132728 2.123620 5.175701 3.971007 2.753780 3.557813 5.291826 2.182421 3.315880 3.780307 5.408060 1.112803 2.698114 6.390720 7.551633 8.861259 10.077147 4.492790 2.728143 5.800824 6.021103 3.098152 2.485764 4.104983 4.017598 4.097784 3.163401 5.039789 6.500408 0.000000 4.930436 5.493373 6.215287 2.060225 6.148114 4.999788 3.422041 4.993893 6.176968 2.194375 3.874977 5.061414 6.203636 1.102789 3.343603 6.579651 7.930826 9.123713 10.471907 6.030336 4.334805 6.428826 7.085672 2.482332 2.591704 4.910920 4.109535 5.530539 4.184946 5.545601 7.244842 1.810408 0.000000 4.897775 6.069857 8.054102 2.061787 5.004965 5.891325 3.419704 5.778648 7.354010 3.879236 2.193086 6.752120 8.109075 3.341766 1.102467 6.569270 7.785023 8.648431 9.953500 6.325888 4.778558 7.629153 7.854388 4.137675 4.908455 2.597677 2.481371 7.071490 6.482863 7.921994 9.185882 3.676992 4.113211 0.000000 4.080992 5.545083 6.490829 2.126137 4.350624 4.639992 2.737750 4.206672 6.122993 3.301163 2.180442 5.130212 6.754364 2.693154 1.111749 6.368441 7.442935 8.551538 9.737423 4.722927 3.136519 6.609431 6.560382 4.020081 4.077499 2.501916 3.093809 5.339530 4.979700 6.682033 7.835934 2.490513 3.677639 1.811121 0.000000 3.595816 2.059371 7.084032 6.608223 4.148928 4.676501 4.339921 6.096683 4.822883 4.662523 4.957526 6.963887 5.904013 6.166176 6.386491 1.104753 2.195813 2.816631 4.253641 6.626960 6.286909 3.959657 5.419402 4.228911 4.669665 5.139576 4.586824 8.012331 6.795704 5.662941 6.405374 6.760970 6.658615 7.010748 6.958122 0.000000 2.799652 2.139572 7.096387 5.951967 2.747532 4.336458 3.578148 5.562605 4.840892 4.423353 3.831467 6.743582 6.172023 5.790804 5.362621 1.107955 2.181706 2.827377 4.257664 5.937091 5.574327 4.266087 5.234990 4.204906 4.714198 3.706691 3.552696 7.679504 6.734905 6.138944 6.816885 6.294968 6.521557 5.874812 5.880968 1.805073 0.000000 3.305325 2.766900 6.469605 7.657985 2.890136 4.171189 4.872561 5.381730 4.028090 5.849574 5.468381 6.538520 5.502086 7.234471 6.931066 2.161126 1.107000 2.186508 2.814305 5.371621 5.797706 3.437161 3.940926 5.974893 5.770433 5.074807 5.597366 7.435488 6.874627 5.859880 5.839977 7.418657 8.042402 7.581774 7.102554 3.095626 2.494382 0.000000 3.978399 2.690943 6.409131 8.179411 4.219377 4.485244 5.447315 5.892589 3.954704 6.028732 6.307047 6.725791 5.153183 7.533876 7.747501 2.165659 1.108194 2.184730 2.802572 6.079201 6.454031 2.996344 4.121713 5.998696 5.724061 6.193184 6.313177 7.737834 6.902380 5.323228 5.303011 7.805439 8.153168 8.493717 8.006361 2.540576 3.089904 1.788629 0.000000 5.465827 4.135986 8.780515 8.962727 5.398279 6.513552 6.560829 7.921850 6.319392 7.144902 6.984939 8.895585 7.535650 8.635523 8.506050 2.779360 2.185652 1.109537 2.180646 8.171850 8.244087 5.374735 6.550311 6.774181 7.141836 6.844765 6.612637 9.915927 8.939311 7.537180 7.769092 9.156410 9.205776 9.007432 9.020235 2.587670 3.164963 3.101390 2.540651 0.000000 5.004874 4.191065 8.821340 8.505675 4.446806 6.303257 6.104477 7.551990 6.361823 7.005942 6.255132 8.755441 7.773794 8.388246 7.786544 2.784791 2.182307 1.108865 2.179372 7.660821 7.746862 5.627593 6.432120 6.766455 7.187004 5.869396 5.952894 9.682586 8.920068 7.922410 8.137364 8.839818 9.120221 8.172145 8.243201 3.143389 2.604911 2.530379 3.098089 1.777768 0.000000 6.311552 5.204066 8.670826 10.526809 6.064002 6.912600 7.810953 8.216078 6.275069 8.532659 8.433836 9.116456 7.455996 10.027393 9.940670 4.253625 2.833591 2.198397 1.106304 8.186234 8.793317 5.402571 6.130363 8.431978 8.313216 8.118771 8.345102 10.064859 9.413590 7.757968 7.384455 10.311925 10.683553 10.552866 10.213747 4.474227 4.818712 3.180289 2.614515 2.547213 3.106540 0.000000 5.916457 5.249180 8.716540 10.138186 5.232258 6.716759 7.430378 7.861522 6.321960 8.416353 7.836732 8.982529 7.701727 9.814463 9.329131 4.256956 2.832403 2.196865 1.105866 7.677491 8.329136 5.658988 6.008213 8.425238 8.353164 7.311026 7.828854 9.837552 9.398030 8.137721 7.777338 10.031425 10.609626 9.845211 9.531526 4.817465 4.467991 2.626730 3.163973 3.106395 2.541843 1.786246 0.000000 6.982740 6.002045 10.010756 10.890888 6.451264 7.923459 8.328339 9.195567 7.549787 9.168573 8.658607 10.268798 8.858861 10.621217 10.192338 4.747738 3.533282 2.202032 1.105375 9.155390 9.610777 6.724032 7.415477 8.967285 9.151493 8.241628 8.431225 11.198743 10.544846 9.127655 8.921711 10.996221 11.320509 10.638073 10.559250 4.940931 4.953422 3.828323 3.818707 2.525131 2.526094 1.787310 1.787278 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H25N2O4P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="0.153447"
                                 y3="-0.251738"
                                 z3="0.422021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.267741"
                                 y3="-0.166521"
                                 z3="-0.928124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.626385"
                                 y3="3.983883"
                                 z3="0.026837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.61022"
                                 y3="-2.719386"
                                 z3="-0.48592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.830997"
                                 y3="-0.796646"
                                 z3="1.767754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.488127"
                                 y3="1.359543"
                                 z3="0.273162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.214558"
                                 y3="-1.233776"
                                 z3="-0.003478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.661122"
                                 y3="1.743472"
                                 z3="1.100551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.383585"
                                 y3="2.516821"
                                 z3="-0.053817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.931967"
                                 y3="-1.06626"
                                 z3="-1.287523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.38764"
                                 y3="-2.569495"
                                 z3="0.614429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.46459"
                                 y3="2.817697"
                                 z3="0.345146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.466539"
                                 y3="3.570922"
                                 z3="-0.784263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.424221"
                                 y3="-1.37889"
                                 z3="-1.065112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.892386"
                                 y3="-2.82979"
                                 z3="0.798467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.491312"
                                 y3="-1.015035"
                                 z3="-0.85979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.671884"
                                 y3="-0.245493"
                                 z3="-0.254791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.97933"
                                 y3="-1.072496"
                                 z3="-0.295473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="6.179127"
                                 y3="-0.304968"
                                 z3="0.300481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.33195"
                                 y3="2.149676"
                                 z3="2.080819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.289405"
                                 y3="0.85277"
                                 z3="1.281039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.207278"
                                 y3="2.175333"
                                 z3="-0.701046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.807952"
                                 y3="2.961003"
                                 z3="0.872328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.518231"
                                 y3="-1.755345"
                                 z3="-2.05419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.803923"
                                 y3="-0.02847"
                                 z3="-1.643678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.857803"
                                 y3="-2.584469"
                                 z3="1.58322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.958561"
                                 y3="-3.360275"
                                 z3="-0.038373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.286856"
                                 y3="3.208016"
                                 z3="0.967856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.877496"
                                 y3="2.383262"
                                 z3="-0.592217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.815578"
                                 y3="3.156213"
                                 z3="-1.75456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.110603"
                                 y3="4.494208"
                                 z3="-0.958278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.869535"
                                 y3="-0.613804"
                                 z3="-0.390821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.973946"
                                 y3="-1.394327"
                                 z3="-2.020993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.079778"
                                 y3="-3.85812"
                                 z3="1.148974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-3.312134"
                                 y3="-2.10213"
                                 z3="1.52669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.683011"
                                 y3="-1.293974"
                                 z3="-1.911418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.28516"
                                 y3="-1.929719"
                                 z3="-0.26952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.426931"
                                 y3="0.017291"
                                 z3="0.792295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.812807"
                                 y3="0.700116"
                                 z3="-0.815201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.206789"
                                 y3="-1.35723"
                                 z3="-1.343453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.83333"
                                 y3="-2.018779"
                                 z3="0.263825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.365834"
                                 y3="0.633071"
                                 z3="-0.255514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.991628"
                                 y3="-0.037852"
                                 z3="1.357095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.103237"
                                 y3="-0.910324"
                                 z3="0.2628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a39" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a19 a42" order="S"/>
                           <bond atomRefs2="a19 a43" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                        </bondArray>
                        <formula concise="C12H25N2O4P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">267.1131609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H25N2O4P/c1-2-3-8-18-19(15,13-4-9-16-10-5-13)14-6-11-17-12-7-14/h2-12H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,8,9,10,11,16,12,13,14,15,6,7,5,3,4,2,1/E:(4,5,6,7)(9,10,11,12)(13,14)(16,17)/CRV:15.1,19.4/rA:44P4OOOO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s17;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3749302 0.2273691 0.1587825</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= 14196 NPrTT= 69851 LenC2= 12520 LenP2D= 38313.</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= 248 RedAO= T EigKep= 3.22D-03 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 235 235 235 235 235 MxSgAt= 44 MxSgA2= 44.</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">-1222.15102093072</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.88449138758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.266529543141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.28078282571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.396291438124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1221.64042274692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.640360078782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.64607980938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.005657062456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66212601364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016046204264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66736402643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005238012787</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66761383567</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000249809235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66764941386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035578191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66765601758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006603724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66768017749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024159911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66767691448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003263010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66768156841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004653928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66768161481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66768169788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66768169959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001713</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66768170012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66768170014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1222.66768170016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</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">-1222.66768170</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.217277585295e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.434682889048e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.212061257971e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484604668.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206542 IEndB=      206542 NGot=   939524096 MDV=   462638429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   462638429 LenY=   462576484</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  30876 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 939523404 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=484410994.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.81D+02 2.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.59D+01 1.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.05D-01 4.14D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 3.54D-05 5.16D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 2.77D-09 3.66D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 2.88D-13 6.62D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 602 with 135 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 177.51 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">203.653 1.875 181.128 -0.225 -4.499 147.758</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">287.026 0.234 282.707 5.708 -15.348 279.733</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">PT3940.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-28T06:54:43.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="79">-76.49008 -18.78008 -18.76611 -18.76572 -18.72947 -14.02170 -14.02119 -9.94971 -9.94958 -9.94930 -9.94669 -9.94643 -9.93961 -9.93911 -9.93471 -9.93429 -9.89568 -9.89101 -9.88257 -6.45983 -4.67678 -4.67578 -4.67510 -0.94439 -0.93924 -0.93706 -0.87765 -0.84124 -0.83496 -0.71951 -0.71108 -0.70979 -0.66925 -0.64415 -0.62713 -0.59899 -0.59848 -0.57697 -0.55028 -0.52260 -0.52002 -0.50020 -0.48055 -0.46255 -0.43327 -0.42967 -0.42836 -0.42636 -0.42431 -0.41932 -0.41851 -0.40048 -0.39235 -0.39003 -0.38374 -0.38096 -0.37186 -0.36274 -0.36136 -0.34962 -0.34574 -0.32794 -0.32684 -0.32602 -0.32448 -0.32007 -0.31145 -0.29620 -0.28765 -0.28159 -0.26659 -0.26536 -0.25183 -0.23861 -0.22783 -0.22290 -0.21773 -0.19636 -0.19210</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="169">-0.02505 0.01962 0.03731 0.04498 0.05735 0.06476 0.06806 0.07844 0.08463 0.09266 0.09724 0.09969 0.10489 0.10936 0.11147 0.11514 0.12090 0.13180 0.13653 0.14169 0.14748 0.14860 0.14865 0.15285 0.15499 0.15768 0.16218 0.16350 0.17367 0.17646 0.17856 0.18294 0.18403 0.18689 0.19278 0.19714 0.20030 0.20284 0.20948 0.21206 0.21475 0.22261 0.22547 0.23207 0.24169 0.24296 0.25465 0.27141 0.27322 0.28207 0.28989 0.29894 0.30476 0.30606 0.30946 0.31465 0.32024 0.32733 0.34185 0.34256 0.34927 0.35765 0.36003 0.36559 0.37191 0.37350 0.37678 0.38144 0.38527 0.39115 0.40770 0.41247 0.43280 0.43673 0.46013 0.46596 0.47980 0.48782 0.49581 0.51137 0.52213 0.56751 0.59001 0.61336 0.62544 0.63885 0.66063 0.67046 0.69176 0.70136 0.76170 0.78332 0.79561 0.80343 0.83127 0.83928 0.84668 0.86036 0.87148 0.88177 0.88729 0.90141 0.90843 0.91495 0.92988 0.93416 0.95748 0.96072 0.97658 0.98761 0.99637 1.00948 1.01850 1.02525 1.04474 1.05021 1.06741 1.07990 1.08286 1.08600 1.10151 1.10457 1.11002 1.12198 1.12906 1.13338 1.13993 1.15721 1.15901 1.16916 1.18315 1.20958 1.21462 1.22365 1.24219 1.25677 1.26408 1.35786 1.38018 1.46135 1.47343 1.48613 1.59836 1.68777 1.71066 1.71403 4.73144 4.78190 4.82825 6.32213 22.44535 22.45695 22.47485 22.53707 22.54077 22.57583 22.58671 22.59709 22.63775 22.64062 22.64405 22.66789 31.47314 31.50415 41.50288 41.51172 41.52160 41.54133 166.69812</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">P O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">1.393103 -0.520627 -0.247503 -0.249616 -0.622265 -0.556048 -0.540759 -0.308156 -0.299027 -0.303670 -0.318915 -0.292196 -0.295198 -0.293470 -0.291788 -0.288656 -0.333479 -0.344799 -0.685426 0.239184 0.223526 0.248457 0.221594 0.232893 0.230959 0.260491 0.215940 0.221584 0.185207 0.193129 0.220007 0.184477 0.221249 0.221452 0.190214 0.216135 0.215652 0.231315 0.191405 0.190081 0.201066 0.208889 0.217199 0.216391</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">P O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">1.393103 -0.520627 -0.247503 -0.249616 -0.622265 -0.556048 -0.540759 0.154554 0.171023 0.160183 0.157516 0.114595 0.117938 0.112256 0.119879 0.143130 0.089242 0.046348 -0.042947</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">2.14624170e-01 -5.43106309e-02 -7.00599435e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.03652512e+02 1.87536834e+00 1.81128404e+02 -2.24971792e-01 -4.49914914e+00 1.47758260e+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">-14.1143 -12.7966 -0.0015 -0.0011 -0.0003 3.5749 10.3405 19.5827 34.8908</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="126">-10.6899 18.4439 34.4488 37.8723 51.2465 55.5101 69.6281 98.7328 120.3242 131.8902 151.9961 191.5301 200.3115 220.0844 224.9492 235.1553 247.2465 256.6823 272.2198 303.6382 310.6272 370.9246 388.0062 393.8209 400.1560 421.2802 447.2492 457.0291 462.1918 472.6813 536.3808 578.6919 620.3053 673.2437 685.5098 744.9185 790.5793 793.2956 798.6675 837.5443 839.0142 897.0092 900.6035 901.6150 923.0671 936.0035 938.5607 944.6886 1009.7486 1015.9666 1017.7620 1035.3168 1050.7513 1053.0714 1055.7047 1062.5552 1072.7593 1074.3072 1075.6833 1112.9361 1114.1987 1117.7678 1152.8423 1158.6688 1168.0015 1192.6227 1193.9832 1223.9252 1244.2384 1248.6941 1266.0234 1271.9698 1273.7989 1287.5937 1290.2343 1308.3237 1313.7915 1327.3888 1329.2825 1341.4640 1342.6310 1344.9829 1358.4216 1360.4231 1366.1568 1367.5790 1369.7707 1390.5729 1441.5839 1443.2533 1446.4283 1447.8181 1449.8550 1451.6189 1456.1667 1459.6422 1461.0915 1469.0360 1476.1392 1477.4141 1488.0685 2937.4151 2940.3303 2944.9858 2949.6915 2956.2561 2956.8389 2958.4637 2961.7206 2966.4338 2975.4524 2981.1088 2992.0259 3011.5140 3043.2102 3053.5639 3058.4858 3065.2258 3069.9626 3075.0059 3077.8167 3078.8903 3079.0204 3083.4732 3085.0442 3089.6006</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">3.7702 4.0749 3.0006 5.4795 3.1744 2.6853 2.3308 2.4090 4.2094 4.5990 3.5272 3.1435 3.9102 3.8668 2.9202 1.2565 2.3673 4.4173 2.5575 3.2413 3.4976 3.4212 2.5278 2.0174 2.4352 5.8134 6.9635 2.7763 2.8141 5.6885 3.6071 2.3661 2.6400 4.2351 4.2885 1.0704 4.1730 4.1823 1.1560 1.6421 1.6430 1.8345 2.3400 2.3379 3.9163 1.3317 3.0988 4.2196 6.0973 2.3797 2.3605 3.8457 2.1838 2.0357 2.2080 2.5382 3.6638 4.1410 2.3833 2.2226 2.4248 2.2484 3.5005 1.8915 4.0775 1.0878 1.0697 1.3218 1.3058 1.3760 1.2589 1.2067 1.2105 1.1115 1.1237 1.4233 1.4209 1.2295 1.2256 1.2356 1.2348 1.4536 1.3249 1.3400 1.2490 1.2585 1.2988 1.2126 1.0827 1.0833 1.0895 1.0913 1.0870 1.0813 1.0797 1.0892 1.0855 1.0701 1.0549 1.0520 1.0805 1.0684 1.0687 1.0684 1.0691 1.0646 1.0647 1.0646 1.0653 1.0585 1.0367 1.0602 1.0590 1.0995 1.1021 1.0966 1.0960 1.0953 1.1031 1.1010 1.1035 1.0958 1.0958 1.0979 1.0978 1.0940</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0003 0.0008 0.0021 0.0046 0.0049 0.0049 0.0067 0.0138 0.0359 0.0471 0.0480 0.0679 0.0924 0.1104 0.0871 0.0409 0.0853 0.1715 0.1117 0.1761 0.1988 0.2773 0.2242 0.1843 0.2297 0.6079 0.8207 0.3417 0.3542 0.7488 0.6114 0.4669 0.5985 1.1310 1.1874 0.3500 1.5367 1.5507 0.4345 0.6787 0.6815 0.8697 1.1183 1.1198 1.9660 0.6874 1.6083 2.2187 3.6628 1.4472 1.4406 2.4287 1.4206 1.3301 1.4499 1.6884 2.4842 2.8159 1.6248 1.6220 1.7736 1.6551 2.7411 1.4961 3.2774 0.9116 0.8985 1.1666 1.1911 1.2641 1.1888 1.1503 1.1572 1.0857 1.1021 1.4354 1.4450 1.2763 1.2759 1.3101 1.3114 1.5493 1.4404 1.4612 1.3734 1.3867 1.4358 1.3816 1.3256 1.3295 1.3430 1.3477 1.3463 1.3424 1.3489 1.3673 1.3653 1.3606 1.3543 1.3529 1.4097 5.4316 5.4439 5.4595 5.4805 5.4815 5.4844 5.4900 5.5057 5.4880 5.4078 5.5512 5.5857 5.8750 6.0135 6.0246 6.0403 6.0635 6.1253 6.1338 6.1588 6.1201 6.1210 6.1503 6.1561 6.1530</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.1476 0.1414 0.3098 0.2417 0.3592 0.3511 0.9349 0.2132 0.0748 1.7028 1.6748 3.4959 13.1459 12.2201 1.0042 1.3358 8.7123 13.8445 12.3215 9.9363 4.7218 1.2743 2.0571 0.0250 3.3673 10.8614 63.9121 1.4661 0.9953 13.4846 9.8176 16.3955 17.3966 80.4249 116.1775 9.4822 8.4973 10.6038 0.9733 0.1566 0.2135 39.8072 9.3062 18.3871 247.2900 33.8479 225.3657 58.2041 77.6126 19.9194 1.5180 52.7531 32.2229 4.1620 43.9060 75.1761 26.9231 31.1619 11.0417 27.3423 19.7164 29.2439 14.6077 14.2292 17.2550 0.3720 1.6560 0.0192 75.1281 33.4913 4.4726 6.0727 3.5560 0.4660 0.7705 3.5311 4.0162 0.3014 0.5173 4.7875 6.0531 1.0262 0.0167 1.8429 2.5289 0.5614 23.2198 8.3977 5.4173 3.9206 11.5969 2.8302 20.9514 7.6699 2.2225 10.8227 7.3122 0.2736 7.8087 10.0748 14.9739 47.8670 65.3213 29.1135 24.8456 31.1134 51.7639 107.5012 104.8652 26.3561 33.0694 6.9027 80.2856 9.2137 3.1526 20.8363 15.1233 9.2896 9.4762 49.7417 91.6918 42.5906 35.7397 45.5207 35.7045 6.4021</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">15 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="16632">-0.03 -0.05 0.04 -0.01 -0.09 0.05 0.10 0.00 -0.02 -0.06 0.02 -0.05 -0.05 -0.07 0.04 0.02 -0.04 0.03 -0.06 -0.01 0.02 -0.01 0.00 -0.02 0.06 -0.06 0.06 -0.01 0.00 0.00 -0.09 -0.01 0.02 0.06 0.02 -0.06 0.12 -0.03 0.03 -0.02 0.01 -0.04 -0.10 0.01 -0.03 0.01 -0.05 0.10 0.01 0.06 -0.04 0.05 0.12 -0.01 0.04 0.25 -0.16 -0.04 -0.01 -0.01 -0.04 0.01 -0.05 0.08 -0.08 0.10 0.04 -0.07 0.08 0.00 -0.01 0.01 0.01 -0.01 0.00 -0.12 -0.02 0.03 -0.08 -0.02 0.03 0.04 0.04 -0.09 0.08 0.03 -0.07 0.15 -0.03 0.01 0.16 -0.05 0.05 -0.03 0.02 -0.05 0.00 0.02 -0.06 -0.12 0.01 -0.03 -0.11 0.02 -0.04 -0.01 -0.17 0.13 0.06 0.02 0.22 0.05 0.17 -0.05 -0.06 0.01 -0.15 0.01 0.02 0.00 0.12 0.18 0.09 -0.04 0.20 -0.26 0.08 0.35 -0.17 0.07 0.29 -0.14 -0.01 0.05 0.08 0.00 0.08 0.09 -0.06 0.01 -0.07 0.08 -0.05 -0.08 -0.02 0.05 0.08 -0.03 0.04 0.07 0.01 0.03 0.05 -0.11 0.02 -0.04 -0.02 0.05 0.15 0.07 -0.01 0.00 0.02 0.03 0.05 -0.06 -0.01 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                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a39" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a19 a42" order="S"/>
                  <bond atomRefs2="a19 a43" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">267.1131609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H25N2O4P/c1-2-3-8-18-19(15,13-4-9-16-10-5-13)14-6-11-17-12-7-14/h2-12H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,8,9,10,11,16,12,13,14,15,6,7,5,3,4,2,1/E:(4,5,6,7)(9,10,11,12)(13,14)(16,17)/CRV:15.1,19.4/rA:44P4OOOO1NNCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s6;s6;s7;s7;s3s8;s3s9;s4s10;s4s11;s2;s16;s17;s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
