<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2068</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="2.03497"
                        y3="0.22365"
                        z3="0.65537"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.08673"
                        y3="0.3067"
                        z3="-1.01371"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.95798"
                        y3="1.52177"
                        z3="1.08674"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.53309"
                        y3="-1.01572"
                        z3="1.28084"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.37634"
                        y3="0.67592"
                        z3="0.89798"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.26316"
                        y3="-1.19437"
                        z3="0.23558"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.1052"
                        y3="-0.23611"
                        z3="-0.63238"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.49368"
                        y3="-0.44565"
                        z3="1.35116"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.34591"
                        y3="-2.03798"
                        z3="-0.67283"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.20721"
                        y3="0.47273"
                        z3="0.16447"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.06896"
                        y3="1.36503"
                        z3="-0.74038"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.3890"
                        y3="-3.1428"
                        z3="0.07864"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.15982"
                        y3="2.08334"
                        z3="0.05059"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.27841"
                        y3="-0.24591"
                        z3="-1.60976"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51685"
                        y3="2.81374"
                        z3="0.62089"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.96296"
                        y3="-1.8978"
                        z3="0.75675"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.44936"
                        y3="0.51043"
                        z3="-1.12123"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.56381"
                        y3="-0.80842"
                        z3="-1.46362"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.23324"
                        y3="0.00414"
                        z3="2.05849"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.08732"
                        y3="-1.18317"
                        z3="1.95835"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.37914"
                        y3="-1.39086"
                        z3="-1.20643"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.96101"
                        y3="-2.49613"
                        z3="-1.47448"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.84771"
                        y3="-0.27467"
                        z3="0.67136"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.76059"
                        y3="1.08256"
                        z3="0.9742"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.5298"
                        y3="0.75526"
                        z3="-1.54224"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.43055"
                        y3="2.10868"
                        z3="-1.25592"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.08012"
                        y3="1.20301"
                        z3="0.12556"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9493"
                        y3="-3.78275"
                        z3="-0.61189"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.29715"
                        y3="-3.78442"
                        z3="0.6401"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.12575"
                        y3="-2.74384"
                        z3="0.79641"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.83517"
                        y3="1.37429"
                        z3="0.54309"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.77045"
                        y3="2.71716"
                        z3="-0.60225"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.7370"
                        y3="2.72705"
                        z3="0.83037"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.47242"
                        y3="-1.26682"
                        z3="-1.25118"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.13601"
                        y3="0.41253"
                        z3="-1.42212"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.03839"
                        y3="-0.26167"
                        z3="-2.68171"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.61857"
                        y3="3.13071"
                        z3="1.16676"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.36625"
                        y3="2.82641"
                        z3="-0.46531"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.36242"
                        y3="3.46487"
                        z3="0.89066"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
               </bondArray>
               <formula concise="C10H24NO3P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.0856609999999</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/C10H24NO3P/c1-5-7-8-10(6-2)9-11-15(12,13-3)14-4/h10-11H,5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,11,9,10,7,8,6,5,4,2,3,1/E:(3,4)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s5s6;s6;s7;s10;s9;s11;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21980.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=000227787.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000227787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 3 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 5 14 15 8 27 7 8 9 16 10 17 18 19 20 12 21 22 11 23 24 13 25 26 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.6719 1.6502 1.4749 1.7362 1.4425 1.4425 1.49 1.0406 1.5429 1.5483 1.5422 1.1208 1.5336 1.1074 1.1085 1.1178 1.1181 1.5249 1.1087 1.1094 1.5354 1.1071 1.1077 1.527 1.1078 1.1074 1.0956 1.0944 1.1032 1.0961 1.0958 1.096 1.0993 1.0974 1.0986 1.0979 1.0967 1.1008</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">2 2 2 3 3 4 1 1 1 1 8 7 7 7 8 8 9 6 6 6 10 10 17 5 5 5 6 6 19 6 6 6 12 12 21 7 7 7 11 11 23 10 10 10 13 13 25 9 9 9 28 28 29 11 11 11 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 4 5 4 5 5 14 15 8 27 27 8 9 16 9 16 16 10 17 18 17 18 18 6 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 13 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">101.8042 117.0413 98.9823 111.1776 107.0314 118.8335 114.7747 116.6854 113.8424 116.5696 110.5425 112.0998 109.449 108.0973 113.1635 106.1872 107.5749 112.7635 110.1082 109.0851 110.0802 109.3272 105.1908 115.7882 106.0142 110.9931 108.7653 109.3023 105.4007 113.1222 110.6825 108.7701 110.1743 108.9093 104.8235 111.4511 109.973 110.1547 109.7207 109.7022 105.6774 111.6578 109.8863 109.9408 109.6762 109.7002 105.8122 111.0427 112.0503 112.3608 107.5505 106.2464 107.2727 111.6306 111.1973 111.6688 107.3679 107.3351 107.4056 111.5178 110.1878 103.1905 111.3175 110.0905 110.2547 110.3784 111.8512 102.4585 112.1337 109.6262 109.9611</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 27 27 27 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">2 2 2 3 3 3 5 5 5 5 5 5 14 14 14 15 15 15 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">14 14 14 15 15 15 8 27 8 27 8 27 34 35 36 37 38 39 6 19 20 6 19 20 10 17 18 10 17 18 10 17 18 5 19 20 5 19 20 5 19 20 12 21 22 12 21 22 12 21 22 11 23 24 11 23 24 11 23 24 28 29 30 28 29 30 28 29 30 13 25 26 13 25 26 13 25 26 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">81.0397 -40.3623 -169.3287 59.0889 -175.5266 -44.2574 109.1235 -21.4146 -145.508 83.954 -18.6423 -149.1803 52.0035 -72.1433 170.1449 72.1351 -53.4562 -171.1842 -95.035 144.2763 30.3183 38.4236 -82.265 163.7769 -63.1157 60.2602 175.2176 170.4697 -66.1544 48.803 53.5791 176.955 -68.0876 -54.5728 64.6197 179.2132 69.8024 -171.0051 -56.4116 -172.4109 -53.2183 61.3752 -172.327 63.4765 -51.1768 61.8664 -62.3302 -176.9835 -55.1072 -179.3038 66.0429 -177.2162 -55.3083 60.774 59.3924 -178.6998 -62.6175 -55.6866 66.2213 -177.6965 174.2265 53.9338 -66.9317 -61.2998 178.4075 57.542 53.1551 -67.1377 171.9969 -179.4688 58.6007 -57.47 58.4775 -63.4531 -179.5237 -57.1978 -179.1283 64.8011 -60.0777 -179.9594 60.0852 61.9738 -57.9079 -177.8633 177.7851 57.9034 -62.052</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>
                  </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">206</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 10153 NPrTT= 49214 LenC2= 9258 LenP2D= 29130.</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= 206 RedAO= T EigKep= 1.82D-03 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 14 out of a maximum of 206</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00192 0.00286 0.00298 0.00318 0.00352 0.00408 0.00417 0.00459 0.00720 0.00816 0.01133 0.01266 0.02190 0.02683 0.03262 0.03360 0.03467 0.03472 0.03515 0.04685 0.04769 0.04778 0.04808 0.04910 0.05130 0.05302 0.05487 0.05553 0.05559 0.05696 0.06063 0.08412 0.08416 0.08643 0.08773 0.08914 0.09676 0.09998 0.10149 0.10653 0.10661 0.11736 0.12248 0.12266 0.12488 0.12593 0.13006 0.13348 0.14752 0.15864 0.15952 0.15974 0.16000 0.16000 0.16001 0.16003 0.16003 0.16024 0.16050 0.16259 0.16587 0.17973 0.18091 0.19398 0.19510 0.21217 0.21906 0.21964 0.22638 0.23627 0.24140 0.25118 0.26035 0.28431 0.28967 0.29071 0.29757 0.30022 0.30148 0.30554 0.31533 0.31876 0.32088 0.32191 0.32671 0.32756 0.32793 0.32838 0.32879 0.32892 0.32931 0.33135 0.33582 0.33633 0.33776 0.33831 0.33936 0.33989 0.34035 0.34124 0.34140 0.34176 0.34314 0.34690 0.35881 0.38418 0.39345 0.41207 0.41726 0.44423 0.64508</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.95953138D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165923 0.00000239 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000454 0.00000410 0.00000410</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="196">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="196">3.29338 3.30071 2.99850 3.23285 2.79454 2.78824 2.79717 1.93118 2.93806 2.93657 2.93385 2.10358 2.92177 2.10116 2.09633 2.09146 2.08720 2.92044 2.09574 2.09632 2.92286 2.09818 2.09673 2.91738 2.09594 2.09669 2.08947 2.09272 2.08726 2.09081 2.08902 2.09119 2.08725 2.08936 2.07927 2.09097 2.09143 2.07999 1.79036 2.08482 1.69742 1.90039 1.92625 2.04254 2.05836 2.07695 2.14778 2.04480 2.05885 1.96627 1.93132 1.87352 1.96404 1.83796 1.88418 2.01568 1.91539 1.88111 1.91321 1.89405 1.83540 1.98024 1.90557 1.87687 1.91910 1.91016 1.86819 1.99992 1.90158 1.88402 1.91062 1.90706 1.85504 1.96964 1.90760 1.92877 1.90479 1.89684 1.85239 1.97265 1.90404 1.90605 1.91203 1.91260 1.85259 1.92913 1.93779 1.94975 1.87841 1.86769 1.89827 1.93656 1.94613 1.93852 1.88127 1.87766 1.88088 1.92988 1.93944 1.83275 1.91476 1.92175 1.92404 1.93775 1.94415 1.82975 1.91494 1.91715 1.91855 1.15637 -0.94594 3.12548 1.12133 -2.93655 -0.67216 2.54170 -0.32593 -1.88538 1.53017 0.30041 -2.56722 1.05998 -1.07076 3.13236 0.98438 -1.15538 3.05361 -2.01312 2.12301 0.10184 0.85244 -1.29461 2.96741 -0.98562 1.18721 -3.10613 3.08184 -1.02852 0.96133 1.02977 -3.08059 -1.09074 -1.05912 1.08047 3.12790 1.13908 -3.00452 -0.95709 -3.09579 -0.95620 1.09123 -2.96865 1.16772 -0.83971 1.09758 -1.04924 -3.05667 -0.92313 -3.06995 1.20581 -3.02587 -0.90298 1.12938 1.08335 -3.07694 -1.04458 -0.91234 1.21055 -3.04028 3.01650 0.93322 -1.18910 -1.12474 3.07516 0.95284 0.90017 -1.18312 2.97775 -3.12973 1.02182 -0.99592 1.02897 -1.10266 -3.12041 -0.98391 -3.11554 1.14990 -1.03599 -3.13331 1.05170 1.09116 -1.00616 -3.10433 3.11706 1.01974 -1.07843</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="196">0.00018 0.00003 -0.00010 0.00011 0.00013 0.00015 0.00014 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00005 0.00003 0.00003 0.00000 -0.00001 -0.00017 -0.00004 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00003 0.00004 0.00003 0.00005 0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00004 0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="196">0.00017 -0.00005 0.00005 -0.00031 0.00004 0.00010 -0.00011 -0.00002 -0.00003 -0.00012 -0.00004 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00005 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 -0.00018 -0.00027 0.00024 0.00016 0.00020 -0.00015 -0.00045 -0.00031 -0.00029 0.00028 0.00005 0.00012 -0.00004 0.00008 -0.00031 0.00010 0.00009 0.00004 0.00001 -0.00006 -0.00004 0.00002 0.00003 -0.00025 0.00023 0.00016 0.00012 -0.00022 -0.00003 -0.00003 0.00004 0.00006 -0.00008 0.00007 -0.00007 0.00000 0.00002 0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 -0.00001 0.00006 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00005 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 0.00002 0.00006 -0.00006 0.00002 0.00028 0.00037 0.00052 0.00017 -0.00017 -0.00008 -0.00029 -0.00092 -0.00034 -0.00097 -0.00006 -0.00069 -0.00037 -0.00033 -0.00033 0.00022 0.00018 0.00016 0.00013 -0.00003 -0.00020 0.00077 0.00062 0.00045 0.00008 0.00007 0.00008 0.00043 0.00042 0.00043 0.00031 0.00030 0.00030 0.00034 0.00056 0.00046 0.00013 0.00035 0.00025 0.00013 0.00035 0.00025 0.00001 0.00010 0.00013 0.00013 0.00022 0.00025 0.00013 0.00022 0.00025 0.00022 0.00023 0.00024 0.00020 0.00022 0.00023 0.00018 0.00019 0.00020 -0.00019 -0.00025 -0.00025 -0.00022 -0.00027 -0.00028 -0.00030 -0.00036 -0.00037 0.00010 0.00009 0.00009 0.00007 0.00006 0.00006 0.00010 0.00009 0.00009 -0.00024 -0.00026 -0.00024 -0.00023 -0.00025 -0.00023 -0.00024 -0.00026 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="196">0.00043 -0.00003 -0.00007 0.00035 0.00024 0.00031 0.00034 -0.00002 -0.00013 0.00006 0.00006 0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00003 -0.00004 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00002 -0.00005 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00006 -0.00009 -0.00001 0.00024 -0.00026 -0.00013 0.00005 -0.00006 0.00016 -0.00060 -0.00017 -0.00008 -0.00001 0.00001 -0.00033 0.00000 0.00013 0.00002 0.00010 0.00010 -0.00005 -0.00004 -0.00006 0.00007 0.00002 0.00006 -0.00007 -0.00011 0.00017 -0.00023 0.00008 0.00017 -0.00006 -0.00006 -0.00006 0.00009 0.00000 0.00010 -0.00007 0.00003 0.00004 0.00001 0.00005 -0.00006 0.00002 0.00000 -0.00002 -0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00006 -0.00006 0.00009 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00004 -0.00002 0.00005 0.00003 -0.00002 -0.00009 -0.00025 -0.00017 0.00018 0.00012 0.00020 0.00153 0.00144 0.00149 -0.00075 -0.00088 -0.00069 0.00128 0.00165 0.00147 0.00184 0.00162 0.00198 0.00180 0.00178 0.00179 -0.00178 -0.00177 -0.00177 0.00006 0.00049 0.00025 -0.00031 0.00011 -0.00013 -0.00138 -0.00136 -0.00134 -0.00116 -0.00114 -0.00111 -0.00136 -0.00133 -0.00131 -0.00003 -0.00039 -0.00026 -0.00027 -0.00063 -0.00051 -0.00008 -0.00044 -0.00031 -0.00055 -0.00057 -0.00063 -0.00013 -0.00016 -0.00022 -0.00033 -0.00036 -0.00042 -0.00030 -0.00031 -0.00034 -0.00026 -0.00028 -0.00031 -0.00039 -0.00040 -0.00043 -0.00099 -0.00094 -0.00091 -0.00105 -0.00100 -0.00096 -0.00088 -0.00082 -0.00079 0.00008 0.00009 0.00012 0.00009 0.00010 0.00012 0.00012 0.00013 0.00016 -0.00031 -0.00030 -0.00030 -0.00031 -0.00030 -0.00030 -0.00032 -0.00031 -0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="196">0.00060 -0.00008 -0.00002 0.00003 0.00029 0.00042 0.00023 -0.00004 -0.00017 -0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00005 0.00002 -0.00003 0.00001 0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00009 -0.00002 0.00005 -0.00052 0.00011 0.00021 0.00015 0.00001 -0.00105 -0.00049 -0.00033 0.00030 0.00009 -0.00021 -0.00004 0.00021 -0.00028 0.00020 0.00019 -0.00001 -0.00004 -0.00012 0.00003 0.00004 0.00009 -0.00032 0.00013 0.00033 -0.00011 -0.00013 0.00014 -0.00009 -0.00002 0.00000 0.00001 0.00007 0.00003 -0.00008 0.00005 0.00006 0.00001 0.00002 -0.00007 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00007 -0.00001 0.00005 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00012 0.00004 0.00004 0.00004 0.00005 -0.00004 -0.00009 -0.00029 -0.00014 0.00024 0.00007 0.00022 0.00181 0.00181 0.00201 -0.00058 -0.00106 -0.00077 0.00098 0.00073 0.00112 0.00088 0.00155 0.00130 0.00144 0.00145 0.00145 -0.00156 -0.00159 -0.00161 0.00019 0.00045 0.00005 0.00047 0.00074 0.00033 -0.00130 -0.00129 -0.00126 -0.00072 -0.00071 -0.00068 -0.00105 -0.00104 -0.00101 0.00031 0.00017 0.00020 -0.00014 -0.00028 -0.00025 0.00006 -0.00009 -0.00006 -0.00054 -0.00048 -0.00050 0.00000 0.00006 0.00003 -0.00020 -0.00014 -0.00016 -0.00008 -0.00008 -0.00010 -0.00006 -0.00006 -0.00008 -0.00021 -0.00021 -0.00023 -0.00118 -0.00119 -0.00116 -0.00126 -0.00127 -0.00124 -0.00118 -0.00119 -0.00116 0.00019 0.00018 0.00021 0.00016 0.00016 0.00018 0.00023 0.00022 0.00025 -0.00055 -0.00056 -0.00053 -0.00055 -0.00055 -0.00052 -0.00056 -0.00057 -0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="196">3.29398 3.30063 2.99848 3.23288 2.79482 2.78865 2.79741 1.93114 2.93790 2.93651 2.93387 2.10360 2.92175 2.10117 2.09632 2.09144 2.08720 2.92049 2.09576 2.09629 2.92287 2.09819 2.09676 2.91736 2.09594 2.09669 2.08945 2.09273 2.08726 2.09080 2.08903 2.09120 2.08724 2.08938 2.07928 2.09094 2.09134 2.07996 1.79041 2.08430 1.69753 1.90059 1.92640 2.04255 2.05731 2.07647 2.14744 2.04509 2.05894 1.96605 1.93128 1.87373 1.96375 1.83816 1.88437 2.01568 1.91535 1.88099 1.91324 1.89409 1.83550 1.97992 1.90569 1.87720 1.91899 1.91002 1.86834 1.99983 1.90156 1.88402 1.91063 1.90713 1.85507 1.96956 1.90765 1.92883 1.90480 1.89687 1.85232 1.97268 1.90403 1.90603 1.91202 1.91261 1.85258 1.92913 1.93781 1.94968 1.87840 1.86774 1.89827 1.93659 1.94611 1.93851 1.88127 1.87766 1.88088 1.92976 1.93948 1.83278 1.91479 1.92179 1.92401 1.93766 1.94386 1.82961 1.91518 1.91722 1.91877 1.15818 -0.94413 3.12749 1.12075 -2.93761 -0.67294 2.54269 -0.32520 -1.88425 1.53105 0.30197 -2.56592 1.06142 -1.06931 3.13382 0.98282 -1.15697 3.05200 -2.01294 2.12347 0.10188 0.85291 -1.29387 2.96773 -0.98692 1.18592 -3.10739 3.08111 -1.02923 0.96064 1.02872 -3.08163 -1.09175 -1.05881 1.08064 3.12810 1.13893 -3.00481 -0.95735 -3.09573 -0.95629 1.09117 -2.96918 1.16725 -0.84021 1.09758 -1.04918 -3.05663 -0.92333 -3.07008 1.20565 -3.02596 -0.90306 1.12928 1.08329 -3.07700 -1.04466 -0.91256 1.21034 -3.04051 3.01532 0.93203 -1.19025 -1.12601 3.07389 0.95160 0.89899 -1.18430 2.97660 -3.12954 1.02201 -0.99571 1.02913 -1.10250 -3.12022 -0.98368 -3.11532 1.15015 -1.03654 -3.13387 1.05117 1.09061 -1.00672 -3.10486 3.11650 1.01917 -1.07897</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000180 0.000031 0.008624 0.001659</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">-6.614048e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 1 1 2 3 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">2 3 4 5 14 15 8 27 7 8 9 16 10 17 18 19 20 12 21 22 11 23 24 13 25 26 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.7428 1.7467 1.5867 1.7107 1.4788 1.4755 1.4802 1.0219 1.5548 1.554 1.5525 1.1132 1.5461 1.1119 1.1093 1.1068 1.1045 1.5454 1.109 1.1093 1.5467 1.1103 1.1095 1.5438 1.1091 1.1095 1.1057 1.1074 1.1045 1.1064 1.1055 1.1066 1.1045 1.1056 1.1003 1.1065 1.1067 1.1007</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">2 2 2 3 3 4 1 1 1 1 8 7 7 7 8 8 9 6 6 6 10 10 17 5 5 5 6 6 19 6 6 6 12 12 21 7 7 7 11 11 23 10 10 10 13 13 25 9 9 9 28 28 29 11 11 11 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 4 5 4 5 5 14 15 8 27 27 8 9 16 9 16 16 10 17 18 17 18 18 6 19 20 19 20 20 12 21 22 21 22 22 11 23 24 23 24 24 13 25 26 25 26 26 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">102.5798 119.4514 97.2548 108.8841 110.366 117.0292 117.9352 119.0006 123.0587 117.1582 117.9635 112.6588 110.6566 107.3448 112.531 105.3074 107.9558 115.49 109.7438 107.7794 109.6188 108.5212 105.1609 113.4596 109.1809 107.5367 109.9561 109.4439 107.0397 114.5867 108.9524 107.9461 109.4705 109.2665 106.286 112.852 109.2974 110.5103 109.1364 108.6811 106.1343 113.0243 109.0935 109.2084 109.5515 109.5839 106.1456 110.531 111.027 111.7125 107.6249 107.0106 108.7628 110.9566 111.505 111.0692 107.7889 107.5818 107.7666 110.5742 111.1218 105.0087 109.7075 110.1079 110.2396 111.0251 111.3917 104.8371 109.718 109.8448 109.9251</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="86">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="86">3 4 5 2 4 5 2 2 3 3 4 4 1 1 1 1 1 1 1 1 1 27 27 27 8 8 8 9 9 9 16 16 16 7 7 7 9 9 9 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 10 10 10 25 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="86">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="86">2 2 2 3 3 3 5 5 5 5 5 5 14 14 14 15 15 15 8 8 8 8 8 8 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 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="86">14 14 14 15 15 15 8 27 8 27 8 27 34 35 36 37 38 39 6 19 20 6 19 20 10 17 18 10 17 18 10 17 18 5 19 20 5 19 20 5 19 20 12 21 22 12 21 22 12 21 22 11 23 24 11 23 24 11 23 24 28 29 30 28 29 30 28 29 30 13 25 26 13 25 26 13 25 26 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="86">66.2551 -54.1981 179.0766 64.2472 -168.252 -38.5121 145.6289 -18.6746 -108.024 87.6724 17.2124 -147.0911 60.7323 -61.3501 179.4712 56.401 -66.1986 174.9591 -115.3435 121.6396 5.8348 48.8415 -74.1754 170.0198 -56.4718 68.022 -177.968 176.5762 -58.93 55.08 59.0015 -176.5047 -62.4948 -60.6832 61.9061 179.2152 65.2643 -172.1464 -54.8373 -177.3757 -54.7863 62.5228 -170.0909 66.9056 -48.1116 62.8865 -60.117 -175.1342 -52.8915 -175.895 69.0878 -173.3698 -51.7367 64.7087 62.0714 -176.2955 -59.8501 -52.2735 69.3595 -174.195 172.8329 53.4697 -68.1301 -64.4431 176.1937 54.5939 51.5757 -67.7876 170.6126 -179.3202 58.5461 -57.0622 58.9558 -63.1779 -178.7862 -56.3739 -178.5076 65.8841 -59.3579 -179.5257 60.2582 62.5188 -57.649 -177.8651 178.5945 58.4266</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="86">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.034973"
                                 y3="0.223651"
                                 z3="0.655369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.086734"
                                 y3="0.306702"
                                 z3="-1.013709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.957976"
                                 y3="1.521766"
                                 z3="1.08674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.533091"
                                 y3="-1.015717"
                                 z3="1.280842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.376344"
                                 y3="0.675919"
                                 z3="0.897976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.263164"
                                 y3="-1.194365"
                                 z3="0.235583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.105196"
                                 y3="-0.236114"
                                 z3="-0.632381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.493677"
                                 y3="-0.445648"
                                 z3="1.351155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.345914"
                                 y3="-2.037976"
                                 z3="-0.67283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.207213"
                                 y3="0.472728"
                                 z3="0.164465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.068957"
                                 y3="1.365033"
                                 z3="-0.740383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.388999"
                                 y3="-3.142801"
                                 z3="0.078641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.15982"
                                 y3="2.08334"
                                 z3="0.050594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.278413"
                                 y3="-0.245911"
                                 z3="-1.609762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.516847"
                                 y3="2.813744"
                                 z3="0.620891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.962961"
                                 y3="-1.8978"
                                 z3="0.756751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.449358"
                                 y3="0.510428"
                                 z3="-1.12123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.563811"
                                 y3="-0.808416"
                                 z3="-1.463615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.233235"
                                 y3="0.004144"
                                 z3="2.058488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.087323"
                                 y3="-1.183172"
                                 z3="1.958346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.379144"
                                 y3="-1.39086"
                                 z3="-1.20643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.961006"
                                 y3="-2.496127"
                                 z3="-1.474476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.847708"
                                 y3="-0.27467"
                                 z3="0.671358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.760591"
                                 y3="1.082561"
                                 z3="0.974196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.529795"
                                 y3="0.755256"
                                 z3="-1.542239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.430551"
                                 y3="2.108685"
                                 z3="-1.255921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.080122"
                                 y3="1.203011"
                                 z3="0.125559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.949302"
                                 y3="-3.78275"
                                 z3="-0.611894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.297148"
                                 y3="-3.784418"
                                 z3="0.640101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.125746"
                                 y3="-2.74384"
                                 z3="0.79641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.83517"
                                 y3="1.374292"
                                 z3="0.543085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.770454"
                                 y3="2.717161"
                                 z3="-0.602245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.737003"
                                 y3="2.727051"
                                 z3="0.830372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.47242"
                                 y3="-1.266823"
                                 z3="-1.251184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.136009"
                                 y3="0.412534"
                                 z3="-1.422122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.038388"
                                 y3="-0.261674"
                                 z3="-2.681707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.618568"
                                 y3="3.130707"
                                 z3="1.16676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.366251"
                                 y3="2.826405"
                                 z3="-0.46531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.362423"
                                 y3="3.464867"
                                 z3="0.890655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                        </bondArray>
                        <formula concise="C10H24NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.0856609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H24NO3P/c1-5-7-8-10(6-2)9-11-15(12,13-3)14-4/h10-11H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,11,9,10,7,8,6,5,4,2,3,1/E:(3,4)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s5s6;s6;s7;s10;s9;s11;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7129661 0.2845185 0.2383631</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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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>
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                        <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">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</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">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  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>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">39  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="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0566 2.2226 -3.0462</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2952</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.2470 -98.2299 -105.9127</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.5947 -11.7958 1.6069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.4505 4.5667 -3.1162 6.5947 -11.7958 1.6069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.6109 1.2867 -49.3940 8.4434 -0.1265 -55.0614 -10.1403 -12.4021 -14.5458 9.2985</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4391.5679 -1568.4654 -640.9270 217.6131 -223.2462 228.8975 -35.1739 -135.4354 -53.2991 -970.9302 -850.6410 -379.0426 -5.4354 -35.9396 53.5750</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="2.178683"
                                 y3="0.112107"
                                 z3="0.336916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.438955"
                                 y3="0.517038"
                                 z3="-1.338069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.975133"
                                 y3="1.422448"
                                 z3="1.173271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.727337"
                                 y3="-1.265844"
                                 z3="0.9008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.483098"
                                 y3="0.338814"
                                 z3="0.35303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.413528"
                                 y3="-1.346304"
                                 z3="0.332893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.340125"
                                 y3="-0.488285"
                                 z3="-0.574015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="-0.48284"
                                 z3="1.174924">
                              <property dictRef="g:atomicType">
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                           </atom>
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                                 x3="-0.682655"
                                 y3="-2.432057"
                                 z3="-0.502158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.187336"
                                 y3="0.57728"
                                 z3="0.159013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-4.202364"
                                 y3="1.281849"
                                 z3="-0.771369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 y3="-3.487035"
                                 z3="0.336265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.038969"
                                 y3="2.358423"
                                 z3="-0.047187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.825522"
                                 y3="0.485043"
                                 z3="-1.85117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.453026"
                                 y3="2.793501"
                                 z3="1.01632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
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                                 x3="-2.062083"
                                 y3="-1.863229"
                                 z3="1.075388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.738462"
                                 y3="-0.002148"
                                 z3="-1.372737">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.026025"
                                 y3="-1.178394"
                                 z3="-1.106845">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.002561"
                                 y3="0.178304"
                                 z3="1.856171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a20"
                                 x3="0.187018"
                                 y3="-1.14221"
                                 z3="1.80735">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a21"
                                 x3="0.024585"
                                 y3="-1.936092"
                                 z3="-1.19768">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.437234"
                                 y3="-2.941009"
                                 z3="-1.136338">
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                           </atom>
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                                 id="a23"
                                 x3="-3.734401"
                                 y3="0.097719"
                                 z3="0.997779">
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                           </atom>
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                                 id="a24"
                                 x3="-2.532405"
                                 y3="1.34647"
                                 z3="0.617808">
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                              </property>
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                                 y3="0.521404"
                                 z3="-1.212991">
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                           </atom>
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                                 x3="-3.659052"
                                 y3="1.742852"
                                 z3="-1.621852">
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                              </property>
                           </atom>
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                                 y3="0.896081"
                                 z3="-0.402718">
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                                 x3="0.459453"
                                 y3="-4.294677"
                                 z3="-0.313086">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-0.594188"
                                 y3="-3.951069"
                                 z3="1.087708">
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                              </property>
                           </atom>
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                                 x3="0.94358"
                                 y3="-3.048158"
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                                 id="a31"
                                 x3="-5.610751"
                                 y3="1.917598"
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                                 x3="-5.76093"
                                 y3="2.839411"
                                 z3="-0.732366">
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                                 x3="-4.390423"
                                 y3="3.151566"
                                 z3="0.371028">
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                           </atom>
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                                 id="a34"
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                                 y3="-0.52932"
                                 z3="-1.754634">
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                                 x3="4.46525"
                                 y3="1.210813"
                                 z3="-1.315957">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.742835"
                                 y3="0.761129"
                                 z3="-2.913059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.386321"
                                 y3="2.847599"
                                 z3="1.305361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.577478"
                                 y3="3.156475"
                                 z3="-0.021771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.057661"
                                 y3="3.405648"
                                 z3="1.702755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C10H24NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.0856609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H24NO3P/c1-5-7-8-10(6-2)9-11-15(12,13-3)14-4/h10-11H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,11,9,10,7,8,6,5,4,2,3,1/E:(3,4)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s5s6;s6;s7;s10;s9;s11;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.742781 0.000000 1.746659 2.722882 0.000000 1.586737 2.876520 2.713404 0.000000 1.710750 2.591709 2.838537 2.812754 0.000000 3.876978 4.594103 5.256669 4.180401 2.537168 0.000000 4.648645 4.943082 5.912350 5.334684 3.084493 1.554755 0.000000 2.807193 3.945448 3.905086 3.268006 1.480200 1.553967 2.587198 0.000000 3.919703 4.374969 5.571686 3.867349 3.125389 1.552528 2.555508 2.583423 0.000000 5.389081 5.822374 6.302305 6.239448 3.683286 2.622366 1.546132 3.120721 3.970728 0.000000 6.581364 6.709188 7.437597 7.570181 4.909902 3.988006 2.576869 4.594087 5.123858 1.546709 0.000000 4.169387 4.942602 5.763728 3.506128 3.847703 2.606776 3.955856 3.160086 1.545432 5.214015 6.500448 0.000000 7.568883 7.808741 8.160355 8.622616 5.893405 5.197431 3.957910 5.547577 6.491007 2.577506 1.543814 7.775487 0.000000 2.763852 1.478805 3.278588 3.441650 4.006454 5.964194 6.371319 5.313596 5.536512 7.295857 8.139277 5.885294 9.238134 0.000000 2.779699 3.275001 1.475471 4.070242 3.216529 5.705725 6.022756 4.369470 6.280504 6.120482 7.055150 6.750384 7.579600 3.928769 0.000000 4.736179 5.634695 6.014881 4.829689 3.442200 1.113164 2.165250 2.137121 2.171414 2.839370 4.228809 2.783095 5.286244 6.981620 6.486511 0.000000 4.275511 4.209699 5.543429 5.168100 2.833700 2.195794 1.111884 2.902458 2.788744 2.186603 2.842729 4.283679 4.268809 5.605726 5.576004 3.092195 0.000000 5.553272 5.726601 6.926558 6.094216 4.092323 2.168222 1.109332 3.522904 2.725564 2.170439 2.747565 4.125790 4.205222 7.089763 7.092516 2.482001 1.764107 0.000000 3.526023 4.707647 4.223304 4.112230 2.119524 2.194015 2.852932 1.106755 3.532427 2.795133 4.284917 4.111407 4.966717 6.094986 4.414259 2.429005 3.316619 3.835949 0.000000 2.775287 4.209274 3.840978 2.700063 2.096698 2.185732 3.533407 1.104499 2.784577 4.130366 5.638486 2.770394 6.557795 5.410308 4.609809 2.472669 3.888466 4.337913 1.777987 0.000000 3.345181 3.444813 5.060329 3.486792 2.791081 2.181438 2.841999 2.819777 1.109018 4.298150 5.329539 2.181937 6.738403 4.553687 5.759181 3.086476 2.622807 3.144612 3.853791 3.112369 0.000000 4.956496 5.198426 6.621408 4.929479 4.082050 2.168475 2.673439 3.520196 1.109326 4.137529 5.060798 2.179526 6.499441 6.320239 7.256216 2.538460 2.963702 2.373171 4.344441 3.813027 1.774976 0.000000 5.949917 6.613799 6.841312 6.604753 4.273304 2.813135 2.181271 3.356130 4.238246 1.110309 2.179687 5.271762 2.811518 8.088199 6.749210 2.578369 3.100499 2.561192 2.864661 4.191701 4.804831 4.366383 0.000000 4.878207 5.406277 5.535999 5.879554 3.190414 2.929863 2.196301 2.839308 4.353524 1.109541 2.173188 5.498640 2.783726 6.874674 5.206461 3.276088 2.532071 3.097261 2.288794 3.873474 4.539759 4.760137 1.774416 0.000000 7.236735 7.318296 8.257243 8.093678 5.588384 4.228774 2.805342 5.144472 5.179904 2.178251 1.109124 6.556837 2.181642 8.727233 7.992506 4.342127 3.187166 2.516226 4.955663 6.127578 5.484297 4.882101 2.524965 3.087983 0.000000 6.369871 6.226463 7.206093 7.496798 4.798842 4.290256 2.795622 4.814467 5.248096 2.180036 1.109520 6.717226 2.182355 7.592991 6.739534 4.777995 2.606866 3.033089 4.647730 5.905528 5.223383 5.206799 3.094286 2.538213 1.773583 0.000000 2.359455 2.565973 3.338235 3.658222 1.021939 2.792743 2.793171 2.157305 3.415804 3.330359 4.315270 4.444979 5.335405 4.037013 3.353524 3.792916 2.248064 3.800701 2.605622 3.008410 2.942145 4.190802 4.140873 2.840402 5.037786 4.022716 0.000000 4.774725 5.302982 6.420547 3.973745 4.681187 3.552217 4.732266 4.188299 2.193060 6.103925 7.282870 1.105698 8.635224 6.044986 7.482240 3.768016 4.937559 4.742345 5.181768 3.809005 2.556275 2.471352 6.212883 6.452931 7.245395 7.424736 5.205396 0.000000 4.976133 5.920163 6.451516 4.275265 4.483681 2.832995 4.219063 3.473039 2.200659 5.300267 6.622577 1.107421 7.800882 6.917365 7.401340 2.552243 4.791360 4.291576 4.220074 3.002975 3.109021 2.584052 5.124618 5.660514 6.606784 7.011123 5.115709 1.786183 0.000000 3.432661 4.445758 4.920732 2.521975 3.455073 2.954127 4.402642 2.928933 2.207108 5.540337 6.919612 1.104528 8.114150 5.303101 6.035628 3.238177 4.630649 4.807304 3.898206 2.260162 2.510507 3.106904 5.639138 5.608244 7.135843 7.091003 4.229640 1.776827 1.798121 0.000000 8.008836 8.443525 8.608633 8.925807 6.310273 5.336645 4.283581 5.719447 6.699134 2.840607 2.197576 7.857014 1.106411 9.903412 8.114333 5.193117 4.833493 4.457413 5.039319 6.633937 7.110806 6.688774 2.622084 3.135676 2.550029 3.108451 5.903489 8.755522 7.726259 8.223278 0.000000 8.462802 8.543911 9.053068 9.569275 6.813146 6.128205 4.774991 6.561660 7.323267 3.540506 2.203781 8.672458 1.105463 9.934528 8.398160 6.250141 4.966366 4.874699 6.035237 7.594837 7.516258 7.229855 3.823231 3.804631 2.526508 2.532098 6.164350 9.474396 8.724592 9.063099 1.787046 0.000000 7.238276 7.516792 7.608210 8.393848 5.626998 5.393904 4.283146 5.432447 6.759204 2.849442 2.199154 8.000170 1.106613 8.919096 6.883125 5.573640 4.474319 4.774332 4.745898 6.438361 6.916459 6.936350 3.185775 2.602211 3.108836 2.547734 5.066429 8.912679 8.085324 8.192939 1.785615 1.786955 0.000000 3.013947 2.134208 3.743253 3.149258 4.404443 6.092727 6.696955 5.526095 5.434895 7.760641 8.701739 5.529432 9.877909 1.104525 4.685612 7.046533 6.025542 7.335384 6.414600 5.439295 4.489840 6.209976 8.470453 7.427832 9.206293 8.231779 4.611423 5.535158 6.578070 4.910112 10.475631 10.613596 9.630972 0.000000 3.027793 2.141888 2.908865 3.750758 4.404932 6.619485 7.053407 5.750812 6.358750 7.819141 8.684996 6.639523 9.656965 1.105643 3.463158 7.600943 6.321435 7.865827 6.405109 5.796122 5.443942 7.218671 8.592242 7.261200 9.369485 8.147448 4.490581 6.882048 7.617122 5.938216 10.318209 10.371484 9.221463 1.807223 0.000000 3.664715 2.059193 4.210084 4.436821 4.633743 6.447136 6.635855 5.975100 5.966058 7.582790 8.245252 6.485819 9.374682 1.100304 4.608054 7.516119 5.744545 7.269225 6.753075 6.208768 4.903357 6.610272 8.464268 7.224146 8.790402 7.577528 4.442739 6.565184 7.551207 6.046427 10.126624 9.969766 9.091167 1.807281 1.809650 0.000000 3.008096 3.677945 2.138416 4.345389 2.831386 5.135530 5.342899 3.797500 5.951685 5.233239 6.164233 6.541337 6.584302 4.636277 1.106495 5.842625 5.005750 6.441750 3.624262 4.196294 5.568055 6.887840 5.820501 4.252355 7.141315 5.936735 2.903959 7.381772 7.084608 5.929339 7.077307 7.432065 5.859705 5.383140 4.362360 5.263230 0.000000 3.091257 2.952703 2.143153 4.520011 3.530738 6.027349 6.145899 4.872718 6.487752 6.318070 7.074063 7.108596 7.658186 3.469994 1.106740 6.922912 5.516280 7.167128 5.021240 5.247730 5.816722 7.385085 7.087686 5.458579 7.996923 6.591881 3.390125 7.751810 7.861780 6.476048 8.321228 8.374636 6.978966 4.403554 3.004030 3.931321 1.809846 0.000000 3.672265 4.239514 2.054323 4.751325 4.225589 6.667016 7.034379 5.252424 7.275329 7.027289 7.958628 7.634068 8.349515 4.663682 1.100682 7.373360 6.638864 8.119023 5.188900 5.379084 6.793103 8.279166 7.587588 6.055259 8.933053 7.676727 4.427037 8.373130 8.236235 6.843711 8.842319 9.166133 7.570470 5.372477 3.988888 5.363644 1.806300 1.807388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6239628 0.2646239 0.2168392</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= 200 201 201 201 201 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 10153 NPrTT= 49214 LenC2= 9128 LenP2D= 28341.</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= 206 RedAO= T EigKep= 2.05D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.54706746578</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.53024272006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016824745722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.91185913354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.381616413486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.32816593811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.583693195439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.97839921995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.650233281844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12143167816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143032458211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12154957961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117901446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12201064220</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000461062592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12203977716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029134965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12204268667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002909507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12224040297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197716295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12224021157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000191393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12224068228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000470709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12224074904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12224076553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12224076618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12224076623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12224076623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-1016.12224077</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.012667160290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.965386220258e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.646858657650e+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=231886357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148408 IEndB=      148408 NGot=   402653184 MDV=   175201596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201596 LenY=   175158719</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=  21321 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">-8.09125463e-01 8.74421265e-01 -1.19845070e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061564893 0.075021858 -0.026120438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009159266 0.003198369 -0.021352153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020321099 0.012440855 0.012961034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038564527 -0.101462224 0.052648713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005361504 -0.011165038 -0.006520787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000222666 -0.002982565 -0.006282647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003160062 -0.003843473 0.005048063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014632102 0.000249743 0.022715808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000173832 -0.002162515 -0.004925541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523092 0.002891034 -0.003756640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000954290 0.000329343 0.000272831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009931707 -0.002489673 0.004589718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004408451 0.003961489 -0.002095999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006551293 -0.002266034 -0.022412375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012458775 0.020413771 0.006945570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003072490 0.003994628 -0.001793487</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001242527 0.001845083 -0.002077880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096541 -0.000417563 0.000531024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003717192 -0.004290345 -0.003694806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000137474 0.008898536 -0.006107533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000563065 0.001304852 0.001986297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002064803 0.000383055 0.001041239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000925568 -0.001595192 -0.000512442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000686453 0.001814982 -0.000359392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000181848 -0.001443516 -0.000075625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001554351 0.000608347 0.000039388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009323863 -0.001587178 0.007588037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002984456 -0.004759533 -0.004595133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006917405 -0.004797109 0.002622404</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000420246 0.000603966 -0.000648498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003476566 -0.005007977 0.002722965</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004327053 0.004227682 -0.003384862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003485566 0.003556557 0.004603084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002073330 -0.002409294 0.001675755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006456863 0.000337460 0.000343502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005723322 -0.002178353 -0.003191073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004886680 0.001982064 -0.000265391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002500054 0.001029641 -0.005564449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002908566 0.005764267 -0.002598281</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.101462224</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015801265</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15388682925</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15397486093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088031677</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15397178123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003079702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15414679719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000175015960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15414678007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15414709103</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000310954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15414715310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15414719372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000040622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15414719587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15414719592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15414719597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</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">-1016.15414720</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.011606345575e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.867566336317e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598809811425e+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=231886357.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148408 IEndB=      148408 NGot=   402653184 MDV=   175201596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201596 LenY=   175158719</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=  21321 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">
                  <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="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-76.501634 -18.790508 -18.783836 -18.737313 -14.015502 -9.950819 -9.950667 -9.931797 -9.900988 -9.893686 -9.893151 -9.893043 -9.883925 -9.881919 -9.864439 -6.471162 -4.687902 -4.687103 -4.686787 -0.963770 -0.922810 -0.876990 -0.828854 -0.735766 -0.705233 -0.658317 -0.653797 -0.632517 -0.623358 -0.589576 -0.545418 -0.537572 -0.515733 -0.503544 -0.473655 -0.456893 -0.426602 -0.422676 -0.411633 -0.405684 -0.397872 -0.396613 -0.394164 -0.386365 -0.376024 -0.364267 -0.355746 -0.346843 -0.339701 -0.326298 -0.319859 -0.312731 -0.307503 -0.297562 -0.294682 -0.289651 -0.280292 -0.277482 -0.275244 -0.261112 -0.253818 -0.249346 -0.238441 -0.230325 -0.212461 -0.041909 0.016321 0.033886 0.056197 0.072732 0.079829 0.086431 0.092284 0.095171 0.100454 0.106828 0.114918 0.118986 0.125932 0.134586 0.141251 0.143481 0.147199 0.153928 0.156755 0.163063 0.167147 0.170119 0.173010 0.175657 0.180680 0.182649 0.188810 0.189810 0.197471 0.200771 0.207137 0.217305 0.218436 0.228154 0.232282 0.238395 0.240268 0.249978 0.256057 0.261437 0.267734 0.275034 0.281323 0.295174 0.301455 0.303978 0.314576 0.322579 0.326261 0.336495 0.346819 0.360506 0.374625 0.382610 0.388051 0.399089 0.407877 0.436352 0.452239 0.463189 0.480651 0.489675 0.496310 0.506456 0.516112 0.526180 0.543959 0.553569 0.559042 0.580482 0.591664 0.664292 0.676721 0.703498 0.718358 0.727034 0.743974 0.769965 0.788187 0.812846 0.827698 0.856328 0.865409 0.886140 0.897838 0.905360 0.943949 0.946646 0.960755 0.973362 0.996715 1.005610 1.010943 1.017240 1.034196 1.039985 1.058090 1.062549 1.079229 1.081800 1.090858 1.098260 1.099894 1.104096 1.119821 1.129622 1.161608 1.168755 1.182716 1.196819 1.201930 1.217627 1.254330 1.291328 1.321995 1.383473 1.419677 1.512215 1.539958 1.593357 1.737778 4.642480 4.713792 4.759185 6.211212 22.469517 22.488686 22.515709 22.554133 22.607039 22.615599 22.657374 22.670061 22.681128 22.692161 31.460096 41.443942 41.504952 41.541757 166.568486</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">106.133498 29.118147 29.117949 29.118696 22.047598 15.959118 15.959379 15.959183 15.958825 15.958911 15.958288 15.957435 15.957683 15.958329 15.957166 15.608769 14.673885 14.676517 14.674030 2.464326 2.677551 2.735785 2.009814 1.384158 1.376086 1.547806 1.528316 1.632568 1.584164 1.418807 1.608035 1.750181 1.247335 1.317646 1.595098 1.739567 0.960059 1.277803 1.158941 1.010425 1.309775 1.111488 1.144174 1.364221 1.168621 1.043155 1.545541 1.671227 1.151467 1.180282 1.278172 1.878913 1.289817 1.263939 1.873432 1.189358 1.082208 1.221013 1.203874 1.444427 2.138449 2.198422 2.104169 2.314707 1.854451 3.195547 2.397178 2.005327 2.195713 1.984624 1.376970 1.367009 1.370507 1.421483 1.198152 1.215639 1.089896 1.227514 1.156087 1.185107 1.170036 1.199408 1.131117 1.259269 1.213127 1.207277 1.137822 1.008642 1.375785 1.034549 1.015870 1.156652 1.246534 1.329615 1.287853 1.292327 1.303330 1.303809 1.323515 1.279545 1.500911 1.356385 1.213808 1.371596 1.311692 1.434081 1.508554 1.308521 1.460078 2.190266 1.485965 1.377829 1.422507 1.598025 1.584528 1.889984 1.820693 1.592380 1.879700 2.022626 2.135949 2.290866 2.142006 2.081102 2.023902 2.406908 2.118585 2.495218 2.273685 2.363413 2.307908 2.225991 2.190688 2.141510 1.942258 2.013185 2.259688 2.554706 2.414940 2.037176 2.335851 2.572652 2.533007 2.371384 2.649028 2.840188 2.775574 2.842022 2.999207 2.970055 2.895480 2.960837 2.896149 3.060713 2.979363 2.988378 2.956389 2.914384 2.605204 2.687572 2.828717 2.925967 2.850830 2.735112 2.660086 2.575528 2.770481 2.678293 2.652953 2.670912 2.740870 2.668633 2.721434 2.654189 2.691587 2.712803 2.738670 2.723678 2.807120 2.737661 2.882896 2.813774 3.307342 3.888271 3.926403 4.948971 5.254908 11.464510 11.507323 11.486956 25.456443 57.414721 57.392684 57.391035 57.412135 57.403047 57.404896 57.392184 57.386463 57.379782 57.372596 80.074162 105.850987 105.848229 105.843831 431.402914</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.011606345575D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3747.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 11:34:03 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">P O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.430892 -0.531186 -0.483014 -0.615337 -0.672207 0.039800 -0.437548 -0.526001 -0.404049 -0.372628 -0.355835 -0.756835 -0.710541 -0.503826 -0.519625 0.178103 0.180302 0.208074 0.232789 0.278660 0.233906 0.194486 0.196877 0.209079 0.198696 0.193896 0.324568 0.210939 0.204265 0.283132 0.215098 0.219760 0.213890 0.252979 0.235302 0.234408 0.243892 0.232523 0.242314</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-9.95082 -9.95067 -9.93180 -9.90099 -9.89369 -9.89315 -9.89304 -9.88393 -9.88192 -9.86444 -6.47116 -4.68790 -4.68710 -4.68679 -0.96377 -0.92281 -0.87699 -0.82885 -0.73577 -0.70523 -0.65832 -0.65380 -0.63252 -0.62336 -0.58958 -0.54542 -0.53757 -0.51573 -0.50354 -0.47365 -0.45689 -0.42660 -0.42268 -0.41163 -0.40568 -0.39787 -0.39661 -0.39416 -0.38637 -0.37602 -0.36427 -0.35575 -0.34684 -0.33970 -0.32630 -0.31986 -0.31273 -0.30750 -0.29756 -0.29468 -0.28965 -0.28029 -0.27748 -0.27524 -0.26111 -0.25382 -0.24935 -0.23844 -0.23032 -0.21246</array>
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                     <module cmlx:templateRef="l601.grossorbpop">
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                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">P O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.424339 -0.537271 -0.483088 -0.608449 -0.788689 0.033057 -0.429371 -0.418325 -0.380273 -0.370071 -0.354480 -0.731343 -0.696328 -0.483434 -0.495255 0.180321 0.185910 0.200675 0.232133 0.254200 0.211001 0.189695 0.192749 0.199189 0.197927 0.193355 0.351982 0.211699 0.196593 0.270651 0.211467 0.217772 0.207942 0.247301 0.232489 0.235936 0.229288 0.224530 0.244176</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.64054914e-01 1.35455045e+00 -8.11374433e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.195E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.258E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.2353692,2.1982466,-0.9628774,7.6845164,-8.6649368,1.5368754</scalar>
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                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9640549 1.3545505 -0.8113744</array>
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                     <property dictRef="cc:force">
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                     </property>
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
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                     </property>
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                     </property>
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                     </property>
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                     <property dictRef="cc:force">
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                     </property>
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                        id="a2"
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                        y3="0.51703776"
                        z3="-1.33806938"/>
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                        y3="1.42244848"
                        z3="1.17327141"/>
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                        y3="-1.26584399"
                        z3="0.90079987"/>
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                        y3="0.33881419"
                        z3="0.35302981"/>
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                        z3="1.17492429"/>
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                        z3="-0.50215843"/>
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                        z3="0.15901314"/>
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                        x3="-5.03896938"
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                        x3="3.82552225"
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                        z3="-1.85117029"/>
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                        y3="2.79350089"
                        z3="1.01632026"/>
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                        y3="1.34647041"
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                        id="a25"
                        x3="-4.87827018"
                        y3="0.52140416"
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                        y3="0.8960814"
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                        y3="-4.29467706"
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                        x3="-5.61075122"
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                        x3="-4.3904231"
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                        x3="4.25181371"
                        y3="-0.52931952"
                        z3="-1.75463368"/>
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                        id="a35"
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                        y3="1.21081298"
                        z3="-1.31595692"/>
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                        id="a36"
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                        y3="0.76112927"
                        z3="-2.91305912"/>
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                        id="a37"
                        x3="1.38632054"
                        y3="2.84759851"
                        z3="1.30536146"/>
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                        id="a38"
                        x3="2.57747815"
                        y3="3.15647477"
                        z3="-0.0217714"/>
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                        id="a39"
                        x3="3.05766102"
                        y3="3.40564823"
                        z3="1.70275463"/>
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               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.0856609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H24NO3P/c1-5-7-8-10(6-2)9-11-15(12,13-3)14-4/h10-11H,5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,11,9,10,7,8,6,5,4,2,3,1/E:(3,4)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s5s6;s6;s7;s10;s9;s11;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000227787</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H24NO3P)]</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>
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                        id="a1"
                        x3="2.17868"
                        y3="0.11211"
                        z3="0.33692"/>
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                        id="a2"
                        x3="2.43895"
                        y3="0.51704"
                        z3="-1.33807"/>
                  <atom elementType="O"
                        id="a3"
                        x3="2.97513"
                        y3="1.42245"
                        z3="1.17327"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.72734"
                        y3="-1.26584"
                        z3="0.9008"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.4831"
                        y3="0.33881"
                        z3="0.35303"/>
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                        id="a6"
                        x3="-1.41353"
                        y3="-1.3463"
                        z3="0.33289"/>
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                        id="a7"
                        x3="-2.34013"
                        y3="-0.48829"
                        z3="-0.57402"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.43362"
                        y3="-0.48284"
                        z3="1.17492"/>
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                        x3="-0.68266"
                        y3="-2.43206"
                        z3="-0.50216"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.18734"
                        y3="0.57728"
                        z3="0.15901"/>
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                        id="a11"
                        x3="-4.20236"
                        y3="1.28185"
                        z3="-0.77137"/>
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                        id="a12"
                        x3="0.07393"
                        y3="-3.48704"
                        z3="0.33627"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-5.03897"
                        y3="2.35842"
                        z3="-0.04719"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.82552"
                        y3="0.48504"
                        z3="-1.85117"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.45303"
                        y3="2.7935"
                        z3="1.01632"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.06208"
                        y3="-1.86323"
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                        id="a17"
                        x3="-1.73846"
                        y3="-0.00215"
                        z3="-1.37274"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.02603"
                        y3="-1.17839"
                        z3="-1.10685"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.00256"
                        y3="0.1783"
                        z3="1.85617"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.18702"
                        y3="-1.14221"
                        z3="1.80735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.02459"
                        y3="-1.93609"
                        z3="-1.19768"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.43723"
                        y3="-2.94101"
                        z3="-1.13634"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.7344"
                        y3="0.09772"
                        z3="0.99778"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.53241"
                        y3="1.34647"
                        z3="0.61781"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.87827"
                        y3="0.5214"
                        z3="-1.21299"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.65905"
                        y3="1.74285"
                        z3="-1.62185"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.07979"
                        y3="0.89608"
                        z3="-0.40272"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.45945"
                        y3="-4.29468"
                        z3="-0.31309"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.59419"
                        y3="-3.95107"
                        z3="1.08771"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.94358"
                        y3="-3.04816"
                        z3="0.85693"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.61075"
                        y3="1.9176"
                        z3="0.7912"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.76093"
                        y3="2.83941"
                        z3="-0.73237"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.39042"
                        y3="3.15157"
                        z3="0.37103"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.25181"
                        y3="-0.52932"
                        z3="-1.75463"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.46525"
                        y3="1.21081"
                        z3="-1.31596"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.74284"
                        y3="0.76113"
                        z3="-2.91306"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.38632"
                        y3="2.8476"
                        z3="1.30536"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.57748"
                        y3="3.15647"
                        z3="-0.02177"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.05766"
                        y3="3.40565"
                        z3="1.70276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a23" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
               </bondArray>
               <formula concise="C10H24NO3P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">213.0856609999999</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/C10H24NO3P/c1-5-7-8-10(6-2)9-11-15(12,13-3)14-4/h10-11H,5-9H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,11,9,10,7,8,6,5,4,2,3,1/E:(3,4)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s5s6;s6;s7;s10;s9;s11;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13949.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=000227787-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000227787</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">31 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000292 0.000085 0.082043 0.027581</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.666704e-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">1240.9960620715</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">468</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.178683"
                                 y3="0.112107"
                                 z3="0.336916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.438955"
                                 y3="0.517038"
                                 z3="-1.338069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.975133"
                                 y3="1.422448"
                                 z3="1.173271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.727337"
                                 y3="-1.265844"
                                 z3="0.9008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.483098"
                                 y3="0.338814"
                                 z3="0.35303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.413528"
                                 y3="-1.346304"
                                 z3="0.332893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.340125"
                                 y3="-0.488285"
                                 z3="-0.574015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.433616"
                                 y3="-0.48284"
                                 z3="1.174924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.682655"
                                 y3="-2.432057"
                                 z3="-0.502158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.187336"
                                 y3="0.57728"
                                 z3="0.159013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.202364"
                                 y3="1.281849"
                                 z3="-0.771369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.073934"
                                 y3="-3.487035"
                                 z3="0.336265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.038969"
                                 y3="2.358423"
                                 z3="-0.047187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.825522"
                                 y3="0.485043"
                                 z3="-1.85117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.453026"
                                 y3="2.793501"
                                 z3="1.01632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.062083"
                                 y3="-1.863229"
                                 z3="1.075388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.738462"
                                 y3="-0.002148"
                                 z3="-1.372737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.026025"
                                 y3="-1.178394"
                                 z3="-1.106845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.002561"
                                 y3="0.178304"
                                 z3="1.856171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.187018"
                                 y3="-1.14221"
                                 z3="1.80735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.024585"
                                 y3="-1.936092"
                                 z3="-1.19768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.437234"
                                 y3="-2.941009"
                                 z3="-1.136338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.734401"
                                 y3="0.097719"
                                 z3="0.997779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.532405"
                                 y3="1.34647"
                                 z3="0.617808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.87827"
                                 y3="0.521404"
                                 z3="-1.212991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.659052"
                                 y3="1.742852"
                                 z3="-1.621852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.07979"
                                 y3="0.896081"
                                 z3="-0.402718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.459453"
                                 y3="-4.294677"
                                 z3="-0.313086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.594188"
                                 y3="-3.951069"
                                 z3="1.087708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.94358"
                                 y3="-3.048158"
                                 z3="0.856925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.610751"
                                 y3="1.917598"
                                 z3="0.791196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.76093"
                                 y3="2.839411"
                                 z3="-0.732366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.390423"
                                 y3="3.151566"
                                 z3="0.371028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.251814"
                                 y3="-0.52932"
                                 z3="-1.754634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.46525"
                                 y3="1.210813"
                                 z3="-1.315957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.742835"
                                 y3="0.761129"
                                 z3="-2.913059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.386321"
                                 y3="2.847599"
                                 z3="1.305361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.577478"
                                 y3="3.156475"
                                 z3="-0.021771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.057661"
                                 y3="3.405648"
                                 z3="1.702755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C10H24NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.0856609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H24NO3P/c1-5-7-8-10(6-2)9-11-15(12,13-3)14-4/h10-11H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,11,9,10,7,8,6,5,4,2,3,1/E:(3,4)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s5s6;s6;s7;s10;s9;s11;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.742781 0.000000 1.746658 2.722881 0.000000 1.586737 2.876520 2.713403 0.000000 1.710750 2.591709 2.838538 2.812755 0.000000 3.876978 4.594103 5.256669 4.180401 2.537167 0.000000 4.648644 4.943082 5.912349 5.334684 3.084492 1.554754 0.000000 2.807192 3.945447 3.905086 3.268006 1.480199 1.553967 2.587198 0.000000 3.919703 4.374969 5.571686 3.867349 3.125388 1.552529 2.555508 2.583422 0.000000 5.389081 5.822374 6.302305 6.239448 3.683286 2.622366 1.546132 3.120722 3.970728 0.000000 6.581364 6.709188 7.437597 7.570181 4.909902 3.988006 2.576870 4.594088 5.123858 1.546709 0.000000 4.169387 4.942602 5.763728 3.506128 3.847703 2.606777 3.955855 3.160086 1.545432 5.214015 6.500449 0.000000 7.568882 7.808740 8.160355 8.622616 5.893405 5.197431 3.957910 5.547577 6.491007 2.577505 1.543813 7.775487 0.000000 2.763852 1.478805 3.278587 3.441650 4.006455 5.964194 6.371318 5.313596 5.536512 7.295856 8.139277 5.885294 9.238133 0.000000 2.779699 3.275001 1.475471 4.070242 3.216529 5.705725 6.022755 4.369470 6.280504 6.120482 7.055150 6.750384 7.579600 3.928769 0.000000 4.736179 5.634695 6.014882 4.829689 3.442200 1.113164 2.165250 2.137121 2.171414 2.839370 4.228810 2.783095 5.286244 6.981620 6.486512 0.000000 4.275511 4.209699 5.543429 5.168100 2.833700 2.195794 1.111883 2.902458 2.788744 2.186603 2.842728 4.283679 4.268808 5.605727 5.576004 3.092195 0.000000 5.553271 5.726601 6.926558 6.094215 4.092322 2.168222 1.109332 3.522904 2.725564 2.170440 2.747565 4.125789 4.205222 7.089763 7.092516 2.482000 1.764106 0.000000 3.526022 4.707647 4.223304 4.112230 2.119523 2.194014 2.852932 1.106755 3.532427 2.795133 4.284917 4.111407 4.966717 6.094986 4.414259 2.429005 3.316619 3.835948 0.000000 2.775287 4.209274 3.840978 2.700063 2.096698 2.185732 3.533408 1.104499 2.784576 4.130366 5.638486 2.770394 6.557795 5.410308 4.609809 2.472669 3.888466 4.337913 1.777987 0.000000 3.345182 3.444813 5.060329 3.486792 2.791081 2.181438 2.841999 2.819776 1.109018 4.298150 5.329539 2.181936 6.738403 4.553687 5.759182 3.086475 2.622807 3.144611 3.853791 3.112369 0.000000 4.956496 5.198425 6.621407 4.929479 4.082050 2.168475 2.673439 3.520195 1.109327 4.137529 5.060798 2.179526 6.499440 6.320239 7.256216 2.538460 2.963702 2.373171 4.344441 3.813027 1.774975 0.000000 5.949917 6.613799 6.841312 6.604753 4.273304 2.813135 2.181271 3.356130 4.238246 1.110310 2.179688 5.271762 2.811518 8.088199 6.749210 2.578369 3.100499 2.561192 2.864661 4.191701 4.804831 4.366383 0.000000 4.878207 5.406277 5.535999 5.879554 3.190413 2.929862 2.196301 2.839308 4.353523 1.109541 2.173189 5.498640 2.783726 6.874674 5.206461 3.276088 2.532071 3.097261 2.288794 3.873474 4.539759 4.760137 1.774416 0.000000 7.236734 7.318295 8.257243 8.093678 5.588383 4.228774 2.805342 5.144472 5.179904 2.178250 1.109124 6.556836 2.181642 8.727233 7.992506 4.342126 3.187165 2.516226 4.955663 6.127578 5.484297 4.882101 2.524965 3.087983 0.000000 6.369871 6.226463 7.206093 7.496799 4.798842 4.290255 2.795622 4.814468 5.248097 2.180035 1.109519 6.717226 2.182354 7.592991 6.739534 4.777995 2.606866 3.033090 4.647731 5.905528 5.223383 5.206799 3.094286 2.538214 1.773583 0.000000 2.359454 2.565972 3.338235 3.658221 1.021939 2.792743 2.793170 2.157305 3.415803 3.330359 4.315271 4.444979 5.335404 4.037013 3.353524 3.792916 2.248064 3.800701 2.605622 3.008410 2.942145 4.190802 4.140873 2.840402 5.037786 4.022717 0.000000 4.774725 5.302982 6.420547 3.973745 4.681187 3.552218 4.732266 4.188299 2.193060 6.103926 7.282871 1.105698 8.635224 6.044985 7.482240 3.768016 4.937560 4.742344 5.181768 3.809005 2.556275 2.471352 6.212883 6.452931 7.245395 7.424736 5.205396 0.000000 4.976133 5.920163 6.451516 4.275266 4.483681 2.832996 4.219063 3.473039 2.200658 5.300268 6.622577 1.107421 7.800882 6.917364 7.401340 2.552243 4.791360 4.291576 4.220074 3.002975 3.109021 2.584053 5.124618 5.660513 6.606784 7.011123 5.115709 1.786183 0.000000 3.432661 4.445758 4.920732 2.521975 3.455074 2.954128 4.402642 2.928933 2.207108 5.540338 6.919613 1.104529 8.114150 5.303101 6.035629 3.238177 4.630650 4.807304 3.898207 2.260162 2.510507 3.106904 5.639139 5.608244 7.135844 7.091004 4.229640 1.776827 1.798121 0.000000 8.008836 8.443524 8.608633 8.925807 6.310273 5.336645 4.283581 5.719447 6.699134 2.840607 2.197576 7.857014 1.106412 9.903412 8.114332 5.193117 4.833493 4.457413 5.039318 6.633937 7.110806 6.688774 2.622084 3.135676 2.550030 3.108451 5.903489 8.755523 7.726259 8.223278 0.000000 8.462801 8.543910 9.053068 9.569275 6.813146 6.128205 4.774991 6.561660 7.323268 3.540506 2.203781 8.672458 1.105463 9.934527 8.398160 6.250141 4.966365 4.874700 6.035237 7.594837 7.516258 7.229854 3.823231 3.804631 2.526509 2.532098 6.164350 9.474396 8.724592 9.063099 1.787046 0.000000 7.238275 7.516791 7.608210 8.393848 5.626998 5.393903 4.283146 5.432447 6.759204 2.849442 2.199154 8.000170 1.106613 8.919095 6.883125 5.573640 4.474318 4.774332 4.745898 6.438362 6.916459 6.936350 3.185775 2.602211 3.108836 2.547734 5.066429 8.912679 8.085323 8.192940 1.785614 1.786955 0.000000 3.013948 2.134209 3.743253 3.149258 4.404444 6.092728 6.696955 5.526095 5.434895 7.760642 8.701739 5.529432 9.877909 1.104525 4.685612 7.046533 6.025542 7.335385 6.414601 5.439295 4.489841 6.209976 8.470454 7.427833 9.206293 8.231780 4.611424 5.535158 6.578070 4.910112 10.475631 10.613596 9.630972 0.000000 3.027793 2.141888 2.908865 3.750758 4.404933 6.619485 7.053406 5.750812 6.358750 7.819141 8.684996 6.639523 9.656965 1.105643 3.463158 7.600943 6.321435 7.865827 6.405110 5.796122 5.443942 7.218671 8.592242 7.261200 9.369485 8.147449 4.490581 6.882048 7.617122 5.938216 10.318209 10.371483 9.221463 1.807223 0.000000 3.664715 2.059193 4.210083 4.436821 4.633743 6.447136 6.635854 5.975099 5.966058 7.582790 8.245252 6.485818 9.374681 1.100304 4.608054 7.516119 5.744545 7.269224 6.753075 6.208768 4.903357 6.610271 8.464268 7.224146 8.790401 7.577528 4.442738 6.565183 7.551206 6.046427 10.126623 9.969766 9.091166 1.807282 1.809650 0.000000 3.008096 3.677944 2.138417 4.345389 2.831386 5.135530 5.342900 3.797500 5.951685 5.233240 6.164234 6.541337 6.584302 4.636277 1.106495 5.842626 5.005750 6.441751 3.624263 4.196296 5.568055 6.887840 5.820502 4.252356 7.141315 5.936736 2.903959 7.381772 7.084608 5.929339 7.077308 7.432065 5.859705 5.383140 4.362359 5.263229 0.000000 3.091257 2.952703 2.143153 4.520011 3.530739 6.027349 6.145898 4.872718 6.487752 6.318070 7.074064 7.108597 7.658185 3.469995 1.106739 6.922912 5.516280 7.167128 5.021240 5.247730 5.816723 7.385085 7.087686 5.458579 7.996923 6.591881 3.390125 7.751810 7.861780 6.476048 8.321227 8.374636 6.978966 4.403555 3.004031 3.931321 1.809845 0.000000 3.672265 4.239514 2.054324 4.751324 4.225589 6.667016 7.034379 5.252424 7.275329 7.027289 7.958629 7.634068 8.349515 4.663682 1.100682 7.373360 6.638864 8.119023 5.188901 5.379084 6.793104 8.279166 7.587588 6.055259 8.933053 7.676727 4.427037 8.373130 8.236235 6.843711 8.842319 9.166133 7.570470 5.372477 3.988888 5.363645 1.806300 1.807388 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H24NO3P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.054157"
                                 y3="-0.15677"
                                 z3="-0.240962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.257624"
                                 y3="-0.546967"
                                 z3="1.445346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.801168"
                                 y3="-1.518843"
                                 z3="-1.039428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.683698"
                                 y3="1.182569"
                                 z3="-0.813311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.350022"
                                 y3="-0.298352"
                                 z3="-0.291375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.459052"
                                 y3="1.479906"
                                 z3="-0.338999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.447065"
                                 y3="0.684313"
                                 z3="0.559958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.50616"
                                 y3="0.554791"
                                 z3="-1.145828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.692359"
                                 y3="2.541053"
                                 z3="0.495563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.33109"
                                 y3="-0.349178"
                                 z3="-0.175514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.400153"
                                 y3="-0.986716"
                                 z3="0.742615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.134381"
                                 y3="3.542973"
                                 z3="-0.341703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-5.274335"
                                 y3="-2.03159"
                                 z3="0.016389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.632702"
                                 y3="-0.576243"
                                 z3="1.988639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.207218"
                                 y3="-2.859241"
                                 z3="-0.873377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.064577"
                                 y3="2.016581"
                                 z3="-1.103495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.888013"
                                 y3="0.18165"
                                 z3="1.37915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.108508"
                                 y3="1.416537"
                                 z3="1.066869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.093021"
                                 y3="-0.087962"
                                 z3="-1.829472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.160424"
                                 y3="1.171824"
                                 z3="-1.774203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.02617"
                                 y3="2.021601"
                                 z3="1.214091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.433705"
                                 y3="3.097465"
                                 z3="1.105004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.835099"
                                 y3="0.143528"
                                 z3="-1.03342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.706154"
                                 y3="-1.157615"
                                 z3="-0.607908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.046106"
                                 y3="-0.186239"
                                 z3="1.157508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.899206"
                                 y3="-1.460511"
                                 z3="1.61187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.097053"
                                 y3="-0.822323"
                                 z3="0.463567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.546178"
                                 y3="4.340705"
                                 z3="0.303754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.493161"
                                 y3="4.027667"
                                 z3="-1.114777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.991723"
                                 y3="3.052611"
                                 z3="-0.836166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.804988"
                                 y3="-1.576319"
                                 z3="-0.841097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.034214"
                                 y3="-2.464548"
                                 z3="0.692539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.657855"
                                 y3="-2.862966"
                                 z3="-0.375218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.111665"
                                 y3="0.413751"
                                 z3="1.886254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.246292"
                                 y3="-1.3418"
                                 z3="1.478858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.513397"
                                 y3="-0.830534"
                                 z3="3.052486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.145593"
                                 y3="-2.864444"
                                 z3="-1.185237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.290862"
                                 y3="-3.211079"
                                 z3="0.172608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.794754"
                                 y3="-3.512031"
                                 z3="-1.536828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a23" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                        </bondArray>
                        <formula concise="C10H24NO3P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">213.0856609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H24NO3P/c1-5-7-8-10(6-2)9-11-15(12,13-3)14-4/h10-11H,5-9H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,14,15,11,9,10,7,8,6,5,4,2,3,1/E:(3,4)(13,14)/CRV:12.1,15.4/rA:39P4OOO1NCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s6;s5s6;s6;s7;s10;s9;s11;s2;s3;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s5;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6239628 0.2646239 0.2168392</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= 10153 NPrTT= 49214 LenC2= 9128 LenP2D= 28341.</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= 206 RedAO= T EigKep= 2.05D-03 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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= 202 202 202 202 202 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.56996794557</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.34962931225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.220338633322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1015.75063642328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.401007111034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1014.84887966883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.901756754449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.12045683454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.271577165707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.14940492710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028948092559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15336843144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003963504341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15376577195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000397340512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15381810459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000052332636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15382423153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006126944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15410222903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000277997492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15410207398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15410258205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000508067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15410278279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000200738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15410280882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15410280985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15410280999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15410281005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1016.15410281002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000025</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">-1016.15410281</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">1.011606536868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.867566492675e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.598809790925e+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=231886705.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148756 IEndB=      148756 NGot=   402653184 MDV=   175201248</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   175201248 LenY=   175158371</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=  21321 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652584 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=231749278.</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= 21321 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 9.16D-15 1.00D-09 XBig12= 1.53D+02 4.21D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 9.16D-15 1.00D-09 XBig12= 3.90D+01 1.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 9.16D-15 1.00D-09 XBig12= 8.93D-02 4.96D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 9.16D-15 1.00D-09 XBig12= 1.38D-05 3.40D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 9.16D-15 1.00D-09 XBig12= 7.55D-10 2.96D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.16D-15 1.00D-09 XBig12= 4.37D-14 2.04D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 523 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 148.71 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">163.139 2.032 154.308 4.082 -0.318 128.684</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">234.016 4.063 245.433 -2.912 -11.593 224.131</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">PT2297.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Jan  7 11:43:53 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-76.50164 -18.79050 -18.78384 -18.73732 -14.01550 -9.95082 -9.95067 -9.93179 -9.90098 -9.89368 -9.89314 -9.89304 -9.88393 -9.88192 -9.86444 -6.47117 -4.68791 -4.68711 -4.68679 -0.96377 -0.92281 -0.87700 -0.82886 -0.73576 -0.70523 -0.65831 -0.65380 -0.63252 -0.62336 -0.58958 -0.54542 -0.53757 -0.51573 -0.50354 -0.47366 -0.45689 -0.42660 -0.42268 -0.41163 -0.40569 -0.39787 -0.39661 -0.39417 -0.38636 -0.37603 -0.36426 -0.35575 -0.34685 -0.33970 -0.32630 -0.31986 -0.31273 -0.30750 -0.29756 -0.29468 -0.28965 -0.28029 -0.27748 -0.27524 -0.26111 -0.25382 -0.24935 -0.23845 -0.23033 -0.21247</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="141">-0.04191 0.01632 0.03388 0.05619 0.07273 0.07982 0.08643 0.09228 0.09517 0.10046 0.10683 0.11492 0.11899 0.12593 0.13459 0.14125 0.14349 0.14720 0.15393 0.15676 0.16306 0.16715 0.17013 0.17301 0.17566 0.18068 0.18265 0.18881 0.18981 0.19747 0.20078 0.20713 0.21730 0.21843 0.22815 0.23229 0.23840 0.24027 0.24998 0.25606 0.26144 0.26773 0.27504 0.28132 0.29517 0.30146 0.30399 0.31458 0.32256 0.32626 0.33650 0.34682 0.36051 0.37462 0.38261 0.38805 0.39910 0.40788 0.43636 0.45227 0.46319 0.48065 0.48968 0.49633 0.50647 0.51611 0.52620 0.54397 0.55357 0.55904 0.58046 0.59167 0.66430 0.67671 0.70351 0.71836 0.72704 0.74399 0.76996 0.78818 0.81286 0.82771 0.85634 0.86541 0.88614 0.89784 0.90536 0.94395 0.94666 0.96076 0.97337 0.99671 1.00561 1.01094 1.01724 1.03420 1.04000 1.05808 1.06255 1.07922 1.08180 1.09086 1.09826 1.09989 1.10409 1.11983 1.12962 1.16160 1.16876 1.18271 1.19682 1.20193 1.21763 1.25434 1.29132 1.32199 1.38347 1.41966 1.51221 1.53995 1.59336 1.73776 4.64248 4.71377 4.75918 6.21120 22.46952 22.48869 22.51571 22.55413 22.60704 22.61560 22.65738 22.67006 22.68113 22.69217 31.46009 41.44394 41.50495 41.54175 166.56848</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">P O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">1.424171 -0.537239 -0.483051 -0.608403 -0.788593 0.032979 -0.429229 -0.418357 -0.380271 -0.369987 -0.354514 -0.731329 -0.696331 -0.483438 -0.495253 0.180343 0.185834 0.200656 0.232091 0.254265 0.211002 0.189721 0.192707 0.199134 0.197934 0.193362 0.351933 0.211689 0.196586 0.270671 0.211472 0.217778 0.207940 0.247302 0.232490 0.235940 0.229287 0.224534 0.244175</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">P O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.424171 -0.537239 -0.483051 -0.608403 -0.436660 0.213322 -0.042739 0.067999 0.020452 0.021853 0.036782 -0.052382 -0.059141 0.232293 0.202743</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.04838449e+00 -1.29124368e+00 8.10065006e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.63138518e+02 2.03231803e+00 1.54307955e+02 4.08229230e+00 -3.17521134e-01 1.28683727e+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">-11.2959 -0.0021 -0.0017 -0.0012 6.2550 7.6188 26.5541 32.0920 35.4892</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">26.0228 31.7690 34.9275 65.4525 68.9203 75.7883 90.1235 92.2802 99.1547 112.1171 124.2611 129.1233 144.2822 160.9899 194.3375 226.5848 235.1829 243.6086 261.5926 276.2284 293.6332 302.9179 334.3887 346.4315 401.6612 415.6702 438.0827 447.6602 483.2973 560.3452 601.8915 657.7311 728.3094 766.3321 773.9991 790.6741 843.0687 894.7318 896.0645 920.2639 971.3792 973.2672 978.8184 1005.7636 1035.4635 1042.9574 1052.8099 1072.4512 1077.6945 1089.6516 1111.4034 1116.9623 1125.7905 1127.7672 1136.3082 1142.2056 1160.9202 1205.8426 1237.3334 1239.7579 1259.9677 1269.1389 1285.9763 1289.6961 1325.0545 1334.7428 1346.9503 1352.3091 1360.5368 1392.9645 1394.0682 1398.5934 1422.9202 1429.8405 1458.4776 1458.8790 1464.8085 1467.3043 1470.8151 1472.6844 1473.2866 1478.8392 1479.0353 1481.3008 1483.2652 1489.9281 1506.4196 2943.7540 2951.9413 2956.5642 2965.9837 2967.2110 2968.4805 2972.3644 2972.6817 2981.6766 2989.0962 2993.6429 3006.2847 3018.5041 3032.6796 3059.5592 3060.5210 3063.7930 3068.2212 3072.6845 3080.9627 3084.1074 3116.8276 3124.7055 3555.4741</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.2342 4.0170 3.7963 2.4285 1.9389 2.2881 1.9392 1.4191 3.4758 2.1222 1.6287 2.1505 2.8765 1.8493 3.4913 2.4783 1.4044 1.5810 1.9843 3.2637 3.1090 3.1315 7.3560 2.2387 1.9276 4.7340 2.9034 2.8815 2.5715 2.7516 6.3845 9.6156 1.0866 1.1848 2.3716 2.1232 1.8563 1.8405 2.1552 1.3051 7.4199 1.6750 8.8771 2.7468 1.5694 2.5076 2.7860 3.4582 2.4203 2.1918 1.2462 1.2561 1.3048 1.8557 1.4090 2.1605 2.8099 1.5014 1.2644 1.1452 1.2446 1.2049 1.2011 1.1109 1.3534 1.4186 1.5098 1.5563 1.3307 1.2655 1.2561 1.2079 1.1205 1.1238 1.0505 1.0512 1.0664 1.0737 1.0652 1.0527 1.0599 1.0540 1.0436 1.0593 1.0695 1.0889 1.0506 1.0779 1.0632 1.0595 1.0598 1.0309 1.0601 1.0379 1.0369 1.0303 1.0892 1.0730 1.1008 1.1001 1.1032 1.0979 1.1043 1.0984 1.1006 1.0993 1.1048 1.0995 1.1013 1.1031 1.0754</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0017 0.0024 0.0027 0.0061 0.0054 0.0077 0.0093 0.0071 0.0201 0.0157 0.0148 0.0211 0.0353 0.0282 0.0777 0.0750 0.0458 0.0553 0.0800 0.1467 0.1579 0.1693 0.4846 0.1583 0.1832 0.4819 0.3283 0.3402 0.3539 0.5090 1.3627 2.4509 0.3396 0.4099 0.8371 0.7820 0.7774 0.8681 1.0196 0.6512 4.1250 0.9348 5.0110 1.6371 0.9914 1.6071 1.8194 2.3434 1.6562 1.5333 0.9070 0.9233 0.9743 1.3906 1.0719 1.6607 2.2313 1.2862 1.1405 1.0371 1.1642 1.1434 1.1703 1.0887 1.4000 1.4890 1.6138 1.6769 1.4513 1.4467 1.4383 1.3921 1.3367 1.3536 1.3166 1.3182 1.3482 1.3620 1.3577 1.3452 1.3554 1.3581 1.3450 1.3695 1.3863 1.4242 1.4046 5.5034 5.4588 5.4568 5.4931 5.3478 5.5039 5.4025 5.3988 5.3966 5.7336 5.6655 5.8617 5.9057 5.9782 6.0550 6.0946 6.0745 6.1043 6.1151 6.1789 6.1616 6.3033 6.3459 8.0094</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">1.3092 1.0853 0.4487 2.7089 2.1301 3.1208 0.1060 0.5985 3.3827 1.7002 1.0476 1.2539 0.9201 6.5379 17.7241 0.4164 0.0543 0.3214 0.4612 17.8802 1.0047 3.7229 19.1997 7.1056 66.7538 25.8969 7.9982 6.8727 9.9208 15.0041 84.7280 166.4801 3.0534 3.6300 26.6409 68.2918 57.6607 5.2748 9.0800 9.7146 120.1454 68.8631 218.9171 1.5436 0.4267 61.0953 6.9035 70.9114 21.7693 7.5078 0.3528 0.6952 1.0363 9.0013 2.7996 26.0724 8.2701 2.7388 3.1097 32.8982 4.7321 2.5924 1.5835 0.5453 2.8891 4.3775 1.3731 3.1952 0.4261 28.6209 40.0357 30.4701 2.8009 4.4487 8.3493 9.8762 2.4298 2.0130 5.2673 18.2495 3.2819 6.3376 11.2710 14.1111 9.9795 20.2027 11.5131 5.3399 9.5336 5.9434 1.4036 53.2970 123.4989 55.8844 18.7550 59.1274 20.3651 51.9756 1.7079 29.2144 99.3441 15.7811 36.3725 46.6938 88.6019 51.9480 30.1902 22.4960 17.2737 15.6725 25.1109</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">15 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H24NO3P/c1-5-7-8-10(6-2)9-11-15(12,13-3)14-4/h10-11H,5-9H2,1-4H3">
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         </module>
      </module>
   </module>
</module>
