<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271159</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="1.06856"
                        y3="-1.09327"
                        z3="-0.16535"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.36226"
                        y3="-0.60619"
                        z3="1.24752"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.09276"
                        y3="-0.7950"
                        z3="-1.30512"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.53432"
                        y3="-2.48689"
                        z3="-0.14823"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.22474"
                        y3="-0.17257"
                        z3="-0.72651"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.93879"
                        y3="-0.23063"
                        z3="1.51495"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.26247"
                        y3="0.16211"
                        z3="-0.46334"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.67182"
                        y3="-0.02217"
                        z3="0.02699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.35212"
                        y3="-0.0837"
                        z3="-1.45843"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2657"
                        y3="0.90138"
                        z3="0.10083"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.32268"
                        y3="1.19264"
                        z3="0.63084"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.22877"
                        y3="0.70578"
                        z3="1.23449"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.67187"
                        y3="0.52223"
                        z3="-1.27621"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.69668"
                        y3="2.37352"
                        z3="0.06829"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.52463"
                        y3="0.08775"
                        z3="0.42813"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.43196"
                        y3="-0.9727"
                        z3="-0.59007"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.95571"
                        y3="-0.9601"
                        z3="0.54083"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.57654"
                        y3="0.76759"
                        z3="-2.11024"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.43851"
                        y3="-1.02793"
                        z3="-2.00636"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.41039"
                        y3="1.16683"
                        z3="0.4841"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.94959"
                        y3="2.12787"
                        z3="0.18956"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.12786"
                        y3="1.24931"
                        z3="1.71052"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.57083"
                        y3="1.4717"
                        z3="1.18966"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.71993"
                        y3="0.73567"
                        z3="2.2346"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.47099"
                        y3="0.43153"
                        z3="-2.04692"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.08082"
                        y3="1.26423"
                        z3="-1.61022"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.45445"
                        y3="2.55352"
                        z3="-0.70766"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.13482"
                        y3="2.69059"
                        z3="1.02519"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.85079"
                        y3="3.04114"
                        z3="-0.1391"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.04307"
                        y3="-0.60366"
                        z3="0.24016"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.1387"
                        y3="-2.01505"
                        z3="-0.42548"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.92163"
                        y3="-0.83474"
                        z3="-1.55921"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C9H16NO5P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.07376099999988</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/C9H16NO5P/c1-7-4-10(7)16(12)14-5-9(2,6-15-16)8(11)13-3/h7H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,16,9,12,13,8,15,10,7,6,4,5,2,3,1/E:(5,6)(14,15)/CRV:8.3,11.1,12.1,16.4/rA:32P4OOO1OO1NCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7s8;;s8;s2s10;s3s10;s10;s5s6s10;s5;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17707.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=000271159.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000271159</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">30.9737634 15.9949146 15.9949146 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 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="32">1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 1 2 3 5 5 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 7 12 13 15 16 15 8 9 9 11 17 18 19 12 13 14 15 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.653 1.6543 1.4695 1.7579 1.439 1.4392 1.3752 1.4547 1.2059 1.5036 1.496 1.5207 1.5047 1.1065 1.0954 1.0951 1.5488 1.5468 1.5343 1.5343 1.0979 1.0994 1.0986 1.1081 1.1146 1.1139 1.1085 1.0994 1.0992 1.0974 1.095 1.0952 1.0946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 2 3 3 4 1 1 15 1 1 7 7 9 9 11 7 7 8 8 18 12 12 12 13 13 14 8 8 8 20 20 21 2 2 2 10 10 23 3 3 3 10 10 25 10 10 10 27 27 28 5 5 6 5 5 5 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 3 5 7 7 8 8 8 8 8 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 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 7 4 7 7 12 13 16 8 9 11 17 11 17 17 18 19 18 19 19 13 14 15 14 15 15 20 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 6 10 10 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">103.6391 113.8867 102.9833 113.6731 103.369 117.6444 115.8748 115.7 116.606 119.5915 119.3483 115.9372 119.7239 121.0391 118.2462 112.7691 114.6667 122.1371 120.4462 120.4672 110.866 111.3241 108.9517 109.041 108.9141 112.0203 106.4311 110.8507 112.2683 111.0607 107.6129 107.9547 106.8836 113.3756 109.5216 101.3795 111.4817 110.9996 109.6166 113.3725 101.5513 109.4739 111.1306 111.3995 109.4607 111.4488 111.7332 111.7904 107.0063 107.3557 107.235 122.1348 109.8164 127.8867 110.4199 108.3824 102.6432 110.8703 112.2831 111.8883</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 16 16 15 15 15 1 1 1 1 11 11 17 17 7 7 7 9 9 9 17 17 17 13 13 13 14 14 14 15 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">2 2 2 3 3 3 7 7 7 7 7 7 12 12 12 13 13 13 15 15 16 16 16 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="73">12 12 12 13 13 13 8 9 8 9 8 9 10 23 24 10 25 26 6 10 30 31 32 11 17 18 19 18 19 18 19 20 21 22 20 21 22 20 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 5 6 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="73">-50.0156 -174.0251 57.4491 50.1542 174.3028 -57.021 93.1765 164.402 -159.154 -87.9285 -32.971 38.2545 54.8489 -70.3577 173.8762 -55.2313 -174.5172 69.8276 -5.9844 178.3033 46.8987 -74.7225 166.778 -138.5734 2.0748 138.1946 -0.5146 -1.0833 144.5174 -147.809 -2.2082 -150.6196 -30.2321 89.3706 -82.3388 38.0487 157.6514 66.0492 -173.5633 -53.9606 -52.7675 71.3796 -166.1056 -172.8975 -48.7504 73.7644 71.3238 -164.5291 -42.0143 53.0051 166.6393 -71.0112 173.1574 -73.2084 49.141 -69.3835 44.2507 166.6001 -178.5337 -58.8709 61.319 59.8592 179.5221 -60.2881 -61.0887 58.5741 178.764 -157.3869 27.2142 -33.7075 150.8936 85.2274 -90.1715</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">176</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8778 NPrTT= 43748 LenC2= 8009 LenP2D= 25776.</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= 200 RedAO= T EigKep= 2.71D-03 NBF= 200</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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 12 out of a maximum of 176</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="90">0.00126 0.00241 0.00313 0.00375 0.00631 0.01081 0.01237 0.01994 0.02053 0.02511 0.02609 0.03848 0.03971 0.03990 0.04229 0.04459 0.04839 0.05193 0.05552 0.05581 0.05664 0.05778 0.05815 0.05846 0.06057 0.06919 0.09070 0.09459 0.09747 0.10194 0.10588 0.11475 0.11707 0.11736 0.11917 0.13295 0.13420 0.13678 0.14816 0.15370 0.15666 0.15908 0.15985 0.15987 0.16006 0.16030 0.16062 0.16075 0.16160 0.16283 0.16582 0.18016 0.19120 0.20235 0.24824 0.25501 0.25879 0.26117 0.26573 0.27661 0.27783 0.28324 0.29466 0.30026 0.30647 0.31928 0.32165 0.32306 0.32778 0.32814 0.32993 0.33738 0.33764 0.33772 0.33833 0.33939 0.33980 0.34132 0.34220 0.34225 0.34252 0.34304 0.35279 0.37918 0.38193 0.41178 0.41502 0.50255 0.72807 1.00239</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.57341304D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00088222 0.00000059</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000033 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="166">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="166">3.27842 3.28121 2.99163 3.37784 2.81420 2.81341 2.62777 2.80538 2.36265 2.88824 2.87842 2.86513 2.86185 2.07767 2.06842 2.07320 2.93092 2.92951 2.94606 2.91346 2.08955 2.08550 2.08741 2.09203 2.08007 2.07738 2.09306 2.08598 2.08640 2.08907 2.08434 2.08287 2.07595 1.79509 1.99496 1.78134 1.99000 1.78913 2.07726 2.04104 2.02412 2.01941 2.06262 2.05574 2.02120 2.01289 2.14010 2.00671 2.02518 1.98287 2.05516 2.09012 2.05469 2.02263 1.93620 1.88755 1.90836 1.88743 1.97243 1.86870 1.92504 1.93227 1.93258 1.89452 1.88776 1.89043 1.97849 1.90289 1.80650 1.90814 1.93145 1.93470 1.97492 1.81172 1.90094 1.94002 1.90382 1.93096 1.93145 1.93131 1.92670 1.89087 1.89129 1.89103 2.15090 1.94855 2.18133 1.92391 1.91607 1.82820 1.90878 1.94488 1.94081 -0.75829 -2.92480 1.09207 0.77628 2.94606 -1.06810 1.58767 2.78274 -2.84052 -1.64545 -0.62640 0.56867 0.93172 -1.19805 3.02502 -0.97553 -3.08065 1.14492 -0.05359 -3.12389 1.05710 -1.04670 -3.13199 -2.41319 0.03374 2.44290 -0.00426 -0.02253 2.60063 -2.65455 -0.03140 -2.77105 -0.67385 1.42317 -1.55693 0.54028 2.63729 1.07015 -3.11584 -1.01882 -1.00792 1.11893 -3.02848 -3.07509 -0.94825 1.18753 1.17901 -2.97733 -0.84155 1.03462 3.06519 -1.08420 3.10186 -1.15075 0.98304 -1.11586 0.91471 3.04850 -3.13107 -1.03488 1.05841 1.05412 -3.13287 -1.03958 -1.07637 1.01982 3.11310 -2.71181 0.50256 -0.54599 2.66838 1.53035 -1.53847</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="166">0.00000 0.00007 -0.00014 -0.00008 0.00004 0.00006 -0.00004 0.00001 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00003 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 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 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 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="166">0.00008 0.00017 -0.00003 -0.00052 0.00010 0.00007 -0.00004 -0.00001 -0.00021 -0.00012 -0.00005 0.00004 -0.00010 0.00001 -0.00001 0.00000 -0.00010 -0.00002 -0.00002 -0.00005 -0.00001 0.00002 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00013 -0.00013 0.00003 -0.00016 0.00005 0.00011 -0.00005 -0.00027 0.00007 0.00020 0.00019 0.00010 0.00004 -0.00005 0.00002 -0.00005 0.00006 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00007 0.00007 -0.00006 0.00006 -0.00003 0.00006 0.00007 0.00008 -0.00006 -0.00002 -0.00013 0.00017 -0.00007 -0.00007 0.00010 0.00007 -0.00020 -0.00003 -0.00002 0.00002 0.00003 0.00006 -0.00007 -0.00001 0.00006 0.00008 -0.00004 -0.00004 -0.00006 0.00005 -0.00008 0.00002 0.00000 -0.00004 -0.00003 0.00006 -0.00001 0.00001 0.00020 0.00039 0.00031 0.00021 0.00004 0.00012 -0.00066 -0.00046 -0.00050 -0.00030 -0.00059 -0.00039 -0.00044 -0.00062 -0.00031 -0.00039 -0.00041 -0.00033 -0.00019 -0.00010 0.00035 0.00030 0.00032 0.00006 0.00016 -0.00013 -0.00019 -0.00009 -0.00011 0.00009 0.00007 0.00124 0.00124 0.00118 0.00127 0.00127 0.00121 0.00110 0.00111 0.00104 0.00017 0.00026 0.00011 0.00027 0.00036 0.00022 0.00031 0.00040 0.00025 0.00028 0.00026 0.00024 0.00017 0.00015 0.00013 0.00013 0.00011 0.00009 0.00019 0.00017 0.00019 0.00025 0.00023 0.00024 0.00022 0.00020 0.00022 -0.00032 -0.00022 -0.00020 -0.00011 -0.00025 -0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="166">-0.00002 0.00008 -0.00015 -0.00007 0.00006 0.00010 -0.00002 0.00001 0.00005 -0.00003 -0.00008 0.00003 0.00005 0.00000 0.00001 0.00000 -0.00001 -0.00012 0.00006 0.00014 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00005 -0.00006 -0.00003 -0.00001 0.00005 0.00015 0.00000 -0.00007 0.00019 0.00020 0.00000 -0.00003 0.00001 0.00009 -0.00004 -0.00009 -0.00010 0.00003 0.00015 -0.00002 0.00007 0.00001 0.00001 0.00005 -0.00013 -0.00001 -0.00005 -0.00005 0.00004 0.00002 -0.00001 0.00005 0.00004 -0.00001 0.00000 -0.00003 -0.00008 0.00008 -0.00009 -0.00001 0.00004 -0.00002 0.00004 0.00005 0.00001 -0.00004 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00006 0.00006 0.00005 0.00004 0.00000 -0.00002 -0.00003 -0.00004 0.00027 0.00030 0.00024 -0.00001 0.00001 0.00006 -0.00071 -0.00053 -0.00076 -0.00058 -0.00077 -0.00059 -0.00038 -0.00036 -0.00045 -0.00018 -0.00010 -0.00017 0.00017 0.00011 -0.00005 -0.00009 -0.00006 0.00017 0.00006 -0.00023 0.00007 -0.00011 0.00021 -0.00022 0.00010 0.00042 0.00038 0.00044 0.00038 0.00034 0.00040 0.00053 0.00048 0.00054 0.00015 0.00015 0.00018 0.00005 0.00004 0.00007 0.00004 0.00004 0.00007 0.00013 0.00004 0.00011 0.00021 0.00012 0.00019 0.00016 0.00007 0.00014 0.00028 0.00027 0.00028 0.00016 0.00015 0.00016 0.00030 0.00028 0.00029 0.00033 0.00026 0.00034 0.00027 0.00032 0.00025</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="166">0.00006 0.00026 -0.00018 -0.00060 0.00016 0.00017 -0.00005 0.00000 -0.00017 -0.00016 -0.00014 0.00007 -0.00006 0.00000 0.00000 0.00000 -0.00011 -0.00014 0.00004 0.00009 0.00000 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00010 -0.00009 -0.00002 -0.00019 0.00004 0.00017 0.00009 -0.00028 0.00000 0.00039 0.00039 0.00010 0.00001 -0.00005 0.00011 -0.00009 -0.00003 -0.00012 0.00002 0.00015 -0.00002 0.00008 -0.00007 0.00008 0.00000 -0.00007 -0.00003 0.00001 0.00002 0.00012 -0.00004 -0.00003 -0.00008 0.00021 -0.00008 -0.00007 0.00007 -0.00001 -0.00012 -0.00012 -0.00003 0.00006 0.00001 0.00009 -0.00002 0.00000 0.00002 0.00007 -0.00004 -0.00003 -0.00003 0.00005 -0.00013 0.00008 0.00005 0.00001 -0.00003 0.00005 -0.00004 -0.00003 0.00048 0.00069 0.00055 0.00020 0.00005 0.00018 -0.00138 -0.00099 -0.00126 -0.00088 -0.00136 -0.00097 -0.00081 -0.00098 -0.00076 -0.00058 -0.00051 -0.00049 -0.00002 0.00000 0.00030 0.00021 0.00026 0.00023 0.00022 -0.00036 -0.00012 -0.00020 0.00010 -0.00013 0.00017 0.00166 0.00162 0.00162 0.00165 0.00162 0.00161 0.00163 0.00159 0.00159 0.00032 0.00041 0.00029 0.00032 0.00041 0.00029 0.00035 0.00044 0.00032 0.00041 0.00031 0.00035 0.00038 0.00027 0.00032 0.00029 0.00018 0.00023 0.00047 0.00044 0.00047 0.00041 0.00038 0.00041 0.00052 0.00049 0.00051 0.00001 0.00004 0.00013 0.00016 0.00007 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="166">3.27848 3.28147 2.99145 3.37725 2.81437 2.81358 2.62772 2.80538 2.36249 2.88808 2.87829 2.86520 2.86180 2.07767 2.06842 2.07320 2.93081 2.92937 2.94610 2.91354 2.08955 2.08551 2.08743 2.09204 2.08009 2.07739 2.09305 2.08599 2.08641 2.08907 2.08433 2.08287 2.07594 1.79519 1.99487 1.78132 1.98981 1.78917 2.07743 2.04113 2.02385 2.01941 2.06300 2.05613 2.02130 2.01290 2.14005 2.00682 2.02509 1.98283 2.05504 2.09014 2.05483 2.02260 1.93629 1.88748 1.90845 1.88743 1.97236 1.86866 1.92505 1.93229 1.93270 1.89448 1.88773 1.89036 1.97870 1.90281 1.80643 1.90821 1.93144 1.93457 1.97479 1.81169 1.90100 1.94004 1.90391 1.93094 1.93145 1.93133 1.92676 1.89084 1.89126 1.89100 2.15095 1.94842 2.18141 1.92396 1.91608 1.82817 1.90883 1.94484 1.94078 -0.75781 -2.92411 1.09262 0.77648 2.94612 -1.06792 1.58630 2.78175 -2.84178 -1.64633 -0.62775 0.56770 0.93091 -1.19903 3.02425 -0.97610 -3.08115 1.14442 -0.05361 -3.12389 1.05740 -1.04650 -3.13173 -2.41296 0.03397 2.44254 -0.00437 -0.02273 2.60073 -2.65468 -0.03122 -2.76939 -0.67223 1.42479 -1.55527 0.54189 2.63890 1.07178 -3.11424 -1.01723 -1.00760 1.11934 -3.02819 -3.07477 -0.94784 1.18782 1.17936 -2.97689 -0.84123 1.03503 3.06550 -1.08385 3.10224 -1.15047 0.98336 -1.11557 0.91490 3.04873 -3.13060 -1.03444 1.05888 1.05453 -3.13249 -1.03918 -1.07586 1.02030 3.11362 -2.71180 0.50260 -0.54586 2.66854 1.53041 -1.53838</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">0.000145 0.000017 0.004601 0.000882</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.448848e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 1 1 2 3 5 5 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 13 13 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">2 3 4 7 12 13 15 16 15 8 9 9 11 17 18 19 12 13 14 15 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7349 1.7363 1.5831 1.7875 1.4892 1.4888 1.3906 1.4845 1.2503 1.5284 1.5232 1.5162 1.5144 1.0995 1.0946 1.0971 1.551 1.5502 1.559 1.5417 1.1057 1.1036 1.1046 1.1071 1.1007 1.0993 1.1076 1.1039 1.1041 1.1055 1.103 1.1022 1.0985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">2 2 2 3 3 4 1 1 15 1 1 7 7 9 9 11 7 7 8 8 18 12 12 12 13 13 14 8 8 8 20 20 21 2 2 2 10 10 23 3 3 3 10 10 25 10 10 10 27 27 28 5 5 6 5 5 5 30 30 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 1 2 3 5 7 7 8 8 8 8 8 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 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">3 4 7 4 7 7 12 13 16 8 9 11 17 11 17 17 18 19 18 19 19 13 14 15 14 15 15 20 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 6 10 10 30 31 32 31 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="60">102.8508 114.3027 102.0632 114.0185 102.5096 119.0185 116.9428 115.9737 115.7038 118.1793 117.7852 115.8061 115.3302 122.6184 114.9759 116.0344 113.6098 117.7519 119.7549 117.725 115.8879 110.9364 108.1486 109.3412 108.1418 113.0122 107.0684 110.2969 110.711 110.7288 108.5482 108.161 108.3139 113.3593 109.0278 103.505 109.3283 110.6637 110.8499 113.1544 103.804 108.9158 111.1552 109.0806 110.6358 110.6637 110.656 110.3915 108.3391 108.3631 108.3479 123.2374 111.6436 124.9808 110.232 109.783 104.748 109.3652 111.4336 111.2005</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="72">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="72">3 4 7 2 4 7 2 2 3 3 4 4 1 1 1 1 1 1 16 16 15 15 15 1 1 1 1 11 11 17 17 7 7 7 9 9 9 17 17 17 13 13 13 14 14 14 15 15 15 12 12 12 14 14 14 15 15 15 12 12 12 13 13 13 15 15 15 12 12 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="72">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="72">2 2 2 3 3 3 7 7 7 7 7 7 12 12 12 13 13 13 15 15 16 16 16 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="72">12 12 12 13 13 13 8 9 8 9 8 9 10 23 24 10 25 26 6 10 30 31 32 11 17 18 19 18 19 18 19 20 21 22 20 21 22 20 21 22 2 23 24 2 23 24 2 23 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 5 6 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="72">-43.4469 -167.5786 62.5711 44.4778 168.797 -61.1977 90.967 159.4393 -162.75 -94.2776 -35.8899 32.5824 53.3836 -68.6433 173.3207 -55.8935 -176.5081 65.5989 -3.0705 -178.9859 60.5674 -59.9717 -179.4498 -138.2658 1.9333 139.968 -0.2439 -1.2907 149.005 -152.0947 -1.799 -158.7696 -38.6088 81.5414 -89.2054 30.9555 151.1057 61.3148 -178.5243 -58.3741 -57.7495 64.1098 -173.5194 -176.1898 -54.3306 68.0403 67.5526 -170.5882 -48.2173 59.2793 175.6227 -62.1203 177.7237 -65.9329 56.3241 -63.9341 52.4093 174.6663 -179.3971 -59.2941 60.6424 60.3968 -179.5002 -59.5637 -61.6717 58.4312 178.3677 -155.3754 28.7945 -31.2832 152.8867 87.6824</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="72">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.068565"
                                 y3="-1.093271"
                                 z3="-0.165349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.362256"
                                 y3="-0.606194"
                                 z3="1.247522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.092757"
                                 y3="-0.794995"
                                 z3="-1.305118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.534317"
                                 y3="-2.486893"
                                 z3="-0.148233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.224743"
                                 y3="-0.172569"
                                 z3="-0.726514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.93879"
                                 y3="-0.230629"
                                 z3="1.514951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.262466"
                                 y3="0.162107"
                                 z3="-0.463344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.671824"
                                 y3="-0.022166"
                                 z3="0.026987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.352122"
                                 y3="-0.083697"
                                 z3="-1.458426">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.265703"
                                 y3="0.901378"
                                 z3="0.100828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.322677"
                                 y3="1.192644"
                                 z3="0.630838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.228767"
                                 y3="0.705781"
                                 z3="1.234485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.67187"
                                 y3="0.522228"
                                 z3="-1.276207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.696683"
                                 y3="2.373523"
                                 z3="0.068288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.524629"
                                 y3="0.087748"
                                 z3="0.428129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.431958"
                                 y3="-0.972702"
                                 z3="-0.590067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.955712"
                                 y3="-0.960097"
                                 z3="0.540834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.576537"
                                 y3="0.767587"
                                 z3="-2.110238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.438514"
                                 y3="-1.027928"
                                 z3="-2.006357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.410393"
                                 y3="1.166831"
                                 z3="0.484098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.949588"
                                 y3="2.127872"
                                 z3="0.18956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.127862"
                                 y3="1.249313"
                                 z3="1.710516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.570831"
                                 y3="1.471698"
                                 z3="1.189658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.719933"
                                 y3="0.735673"
                                 z3="2.234598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.470992"
                                 y3="0.431525"
                                 z3="-2.046919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.08082"
                                 y3="1.264228"
                                 z3="-1.610221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.454445"
                                 y3="2.55352"
                                 z3="-0.707663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.134817"
                                 y3="2.69059"
                                 z3="1.025192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.850789"
                                 y3="3.041135"
                                 z3="-0.1391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.043071"
                                 y3="-0.603657"
                                 z3="0.240158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.138705"
                                 y3="-2.015046"
                                 z3="-0.425477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.921631"
                                 y3="-0.834739"
                                 z3="-1.55921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H16NO5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.07376099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16NO5P/c1-7-4-10(7)16(12)14-5-9(2,6-15-16)8(11)13-3/h7H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,16,9,12,13,8,15,10,7,6,4,5,2,3,1/E:(5,6)(14,15)/CRV:8.3,11.1,12.1,16.4/rA:32P4OOO1OO1NCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7s8;;s8;s2s10;s3s10;s10;s5s6s10;s5;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.652973 0.000000 1.654301 2.599741 0.000000 1.469490 2.618948 2.616920 0.000000 4.426634 4.117209 3.245232 5.323453 0.000000 4.430175 3.333087 4.046134 5.278787 2.260377 0.000000 1.757889 2.669859 2.678004 2.765266 5.503701 5.578616 0.000000 2.821563 3.575477 4.067412 3.267188 6.939238 6.779212 1.503553 0.000000 2.811747 4.066258 3.520886 3.285783 6.618062 6.959751 1.495981 1.520673 0.000000 3.081928 2.497585 2.496030 4.402559 2.382372 2.465847 3.648669 5.023700 4.972520 0.000000 4.055683 4.393296 5.214853 4.681976 7.789080 7.452266 2.550237 1.504662 2.633638 5.621009 0.000000 2.622822 1.439012 2.953034 3.900454 3.686853 2.880929 3.063404 4.147598 4.549485 1.548765 4.617041 0.000000 2.621632 2.951603 1.439196 3.897999 2.702233 3.673729 3.066066 4.567533 4.073434 1.546809 5.388115 2.556092 0.000000 4.440703 3.809007 3.807667 5.840367 3.073965 3.227580 4.565945 5.878937 5.818867 1.534279 6.159840 2.509214 2.507030 0.000000 3.828585 3.080108 3.114062 4.841076 1.375182 1.205850 4.869962 6.210397 6.174519 1.534280 6.938839 2.510609 2.554653 2.457590 0.000000 5.518213 5.147383 4.401312 6.171258 1.454716 2.685391 6.791109 8.182638 7.882657 3.743619 9.100712 4.879868 4.104128 4.371771 2.408149 0.000000 2.975239 3.679345 4.452516 2.944329 7.333847 7.001085 2.266009 1.106502 2.264826 5.560744 2.185648 4.556991 5.187817 6.579201 6.565478 8.463575 0.000000 3.679036 4.847002 4.068611 4.314136 7.003999 7.522494 2.192179 2.280465 1.095402 5.324848 2.872437 5.066688 4.336447 5.927213 6.643020 8.335198 3.186981 0.000000 3.001706 4.497661 3.607751 3.034332 6.838759 7.328390 2.275997 2.280456 1.095109 5.503827 3.559141 5.192086 4.453241 6.499559 6.536859 7.997078 2.600053 1.803806 0.000000 4.937744 5.404639 6.110214 5.364094 8.821856 8.527861 3.437523 2.155293 3.094140 6.692355 1.097873 5.707519 6.364598 7.220771 8.008254 10.129329 2.577429 3.202031 3.861041 0.000000 4.336129 4.632856 5.207472 5.219549 7.589614 7.400604 2.671497 2.173993 2.822031 5.358304 1.099351 4.535732 5.107293 5.652913 6.792239 8.970601 3.107891 2.697891 3.878443 1.773218 0.000000 4.285542 4.223394 5.575560 4.913314 7.875383 7.222606 3.063884 2.158448 3.524327 5.639388 1.098576 4.416135 5.699701 6.155167 6.873819 9.137864 2.505850 3.890267 4.413182 1.776454 1.765490 0.000000 2.943272 2.089135 3.435426 4.288205 4.558696 3.914227 2.703530 3.633124 4.143330 2.209903 3.803485 1.108149 2.919981 2.685587 3.475215 5.845546 4.218059 4.518778 4.968526 4.900216 3.584238 3.601835 0.000000 3.507636 1.986469 3.907158 4.598310 3.983361 2.524868 4.062336 4.973469 5.558006 2.208687 5.311194 1.114614 3.517616 2.886086 2.634400 4.967535 5.254153 6.110505 6.195859 6.389917 5.284394 4.903020 1.816509 0.000000 3.509225 3.910371 1.988505 4.599354 2.276849 3.908938 4.064358 5.563765 4.886124 2.208104 6.427775 3.519368 1.113921 2.880346 2.711862 3.586306 6.171077 5.059100 5.122001 7.368866 6.104271 6.792221 3.965657 4.357520 0.000000 2.936170 3.427007 2.088927 4.280300 3.711074 4.595579 2.699922 4.150972 3.541378 2.207368 4.798002 2.915486 1.108455 2.684668 3.511031 5.139040 4.958775 3.566049 4.084729 5.727129 4.353442 5.235080 2.849996 3.962727 1.814448 0.000000 5.099489 4.662654 4.140903 6.452050 2.832892 3.595287 5.294129 6.686183 6.421431 2.190054 7.040806 3.484210 2.761696 1.099410 2.715692 4.044580 7.415818 6.444340 7.017146 8.074582 6.480573 7.132693 3.731281 3.869108 2.695116 2.984033 0.000000 5.098691 4.141689 4.663653 6.453356 3.529036 3.069162 5.286309 6.486335 6.631103 2.193419 6.640677 2.759764 3.484027 1.099162 2.698745 4.615802 7.117349 6.793263 7.353889 7.716529 6.167245 6.462824 2.972083 2.699307 3.870646 3.726789 1.767410 0.000000 4.558281 4.086222 4.080454 6.020624 4.038392 4.219013 4.252798 5.464927 5.400894 2.192779 5.547475 2.779843 2.769461 1.097384 3.441800 5.398058 6.290836 5.353095 6.200165 6.565348 4.897518 5.605236 2.499947 3.311604 3.291579 2.487869 1.769956 1.768385 0.000000 6.144612 5.498395 5.189422 6.852697 2.103951 2.488422 7.379172 8.736874 8.581073 4.068544 9.544452 5.087321 4.761762 4.482349 2.618382 1.094955 9.010857 9.038933 8.784311 10.605142 9.398496 9.471086 6.060078 4.945818 4.366013 5.759093 4.191314 4.463887 5.568085 0.000000 5.294620 5.004242 4.316479 5.699358 2.078622 2.896412 6.761392 8.073454 7.804459 4.127550 9.110437 5.044402 4.379549 5.046465 2.784893 1.095248 8.219870 8.372958 7.803066 10.106282 9.108377 9.140822 6.078304 5.131321 3.966293 5.473723 4.877310 5.316297 6.037994 1.803598 0.000000 6.155659 5.987440 4.835718 6.811735 2.002818 3.707705 7.335249 8.776318 8.308382 4.374430 9.714104 5.674584 4.470114 4.831354 3.247479 1.094555 9.123219 8.665445 8.374323 10.720639 9.514924 9.845187 6.560721 5.874814 3.707856 5.425199 4.276966 5.183957 5.797488 1.818206 1.814235 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9890804 0.2935519 0.2730963</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.73053 -14.02440 -10.03437 -9.96553 -9.96517 -9.95858 -9.95163 -9.95134 -9.94626 -9.91356 -9.89791 -6.47889 -4.69530 -4.69463 -4.69301 -1.03988 -1.01945 -0.96174 -0.95590 -0.92882 -0.89928 -0.77568 -0.68775 -0.67591 -0.65634 -0.64109 -0.62327 -0.58605 -0.55321 -0.53188 -0.50490 -0.49436 -0.48319 -0.45558 -0.44073 -0.43407 -0.43008 -0.41066 -0.40782 -0.40122 -0.39186 -0.38503 -0.38117 -0.37510 -0.36382 -0.35747 -0.35078 -0.34630 -0.33746 -0.32561 -0.32237 -0.31008 -0.30716 -0.28282 -0.26823 -0.26620 -0.25982 -0.25591 -0.25245 -0.23794 -0.21894</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.04673 -0.01013 0.02334 0.04033 0.05146 0.05470 0.06316 0.08030 0.08701 0.08997 0.09869 0.10177 0.11248 0.12314 0.12597 0.12833 0.13270 0.13585 0.14256 0.15769 0.16057 0.16606 0.17039 0.17630 0.18394 0.18843 0.19187 0.19398 0.19732 0.20584 0.22083 0.22611 0.23376 0.24117 0.24518 0.25270 0.26158 0.26696 0.27352 0.28917 0.30019 0.30919 0.31385 0.32109 0.33636 0.34494 0.35405 0.36502 0.36839 0.37056 0.37848 0.38868 0.41577 0.42280 0.43609 0.45575 0.46451 0.48370 0.48951 0.50420 0.52797 0.53973 0.54515 0.55313 0.57708 0.62580 0.65746 0.68105 0.69230 0.70768 0.72408 0.74262 0.75457 0.77315 0.78814 0.81600 0.82949 0.84862 0.86089 0.87039 0.88431 0.89473 0.92459 0.92969 0.94708 0.95968 0.96428 0.97742 1.01568 1.02978 1.04738 1.05298 1.06019 1.06934 1.07706 1.07924 1.08797 1.09931 1.11880 1.13916 1.15673 1.18903 1.20054 1.23094 1.28864 1.31345 1.33243 1.35480 1.47011 1.61776 1.64082 1.67443 1.75743 1.78910 4.67457 4.68225 4.80638 6.27736 22.39779 22.42244 22.50704 22.55120 22.56431 22.57906 22.62295 22.63156 22.67195 31.47960 41.48999 41.50299 41.55073 41.55593 41.57017 166.65680</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="200">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="200">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="200">-76.50079 -18.81066 -18.79287 -18.79215 -18.77040 -18.73053 -14.02440 -10.03437 -9.96553 -9.96517 -9.95858 -9.95163 -9.95134 -9.94626 -9.91356 -9.89791 -6.47889 -4.69530 -4.69463 -4.69301 -1.03988 -1.01945 -0.96174 -0.95590 -0.92882 -0.89928 -0.77568 -0.68775 -0.67591 -0.65634 -0.64109 -0.62327 -0.58605 -0.55321 -0.53188 -0.50490 -0.49436 -0.48319 -0.45558 -0.44073 -0.43407 -0.43008 -0.41066 -0.40782 -0.40122 -0.39186 -0.38503 -0.38117 -0.37510 -0.36382 -0.35747 -0.35078 -0.34630 -0.33746 -0.32561 -0.32237 -0.31008 -0.30716 -0.28282 -0.26823 -0.26620 -0.25982 -0.25591 -0.25245 -0.23794 -0.21894 -0.04673 -0.01013 0.02334 0.04033 0.05146 0.05470 0.06316 0.08030 0.08701 0.08997 0.09869 0.10177 0.11248 0.12314 0.12597 0.12833 0.13270 0.13585 0.14256 0.15769 0.16057 0.16606 0.17039 0.17630 0.18394 0.18843 0.19187 0.19398 0.19732 0.20584 0.22083 0.22611 0.23376 0.24117 0.24518 0.25270 0.26158 0.26696 0.27352 0.28917 0.30019 0.30919 0.31385 0.32109 0.33636 0.34494 0.35405 0.36502 0.36839 0.37056 0.37848 0.38868 0.41577 0.42280 0.43609 0.45575 0.46451 0.48370 0.48951 0.50420 0.52797 0.53973 0.54515 0.55313 0.57708 0.62580 0.65746 0.68105 0.69230 0.70768 0.72408 0.74262 0.75457 0.77315 0.78814 0.81600 0.82949 0.84862 0.86089 0.87039 0.88431 0.89473 0.92459 0.92969 0.94708 0.95968 0.96428 0.97742 1.01568 1.02978 1.04738 1.05298 1.06019 1.06934 1.07706 1.07924 1.08797 1.09931 1.11880 1.13916 1.15673 1.18903 1.20054 1.23094 1.28864 1.31345 1.33243 1.35480 1.47011 1.61776 1.64082 1.67443 1.75743 1.78910 4.67457 4.68225 4.80638 6.27736 22.39779 22.42244 22.50704 22.55120 22.56431 22.57906 22.62295 22.63156 22.67195 31.47960 41.48999 41.50299 41.55073 41.55593 41.57017 166.65680</array>
                     <matrix cols="200"
                             dataType="xsd:double"
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                             rows="200">0.74220 1.22737 0.95309 1.02775 1.01875 0.20440 1.83130 1.83515 1.82918 0.16466 0.16388 0.16565 0.58972 0.62057 0.55850 0.26679 0.15663 0.28380 1.13231 0.85940 0.93202 0.94515 1.23113 1.08222 1.14167 0.44700 0.30873 0.37596 1.13231 0.85940 0.93200 0.94441 1.16246 1.08674 1.20555 0.38954 0.32020 0.42538 1.13253 0.85913 0.95891 0.98736 1.17919 1.04035 1.18288 0.46043 0.32111 0.46437 1.13233 0.85934 0.94721 0.87993 1.07881 1.19220 1.17428 0.25828 0.40131 0.34800 1.13245 0.85920 0.97490 0.83196 1.21609 1.06961 1.12663 0.37744 0.35656 0.24632 1.15971 0.83042 0.84905 0.90534 0.88991 1.11327 0.94391 0.11438 0.44602 0.23621 1.17436 0.81421 0.75383 0.50594 0.75799 0.95215 0.88126 0.02914 0.10029 0.05641 1.17430 0.81431 0.75030 0.60397 0.79373 0.98123 0.86703 0.10578 0.25937 0.08400 1.17429 0.81390 0.72723 0.52066 0.85177 0.87926 0.88147 0.01519 0.02061 -0.03993 1.17421 0.81433 0.72928 0.68844 0.92014 0.88656 0.92567 0.20240 0.15946 0.21005 1.17438 0.81407 0.73989 0.66134 0.90214 0.74390 0.95048 0.12721 0.09005 0.18576 1.17438 0.81406 0.74084 0.65937 0.93310 0.74426 0.91998 0.16410 0.09245 0.14347 1.17420 0.81425 0.72199 0.72669 0.93517 0.84925 0.94322 0.22859 0.12168 0.23699 1.17456 0.81384 0.80339 0.21778 0.86654 0.77973 0.82576 0.07815 0.12498 0.07204 1.17433 0.81430 0.75352 0.66815 0.76649 0.89176 0.99045 0.10337 0.15188 0.18927 0.50881 0.21421 0.51403 0.25140 0.50996 0.22485 0.51001 0.26669 0.50975 0.26095 0.51162 0.25811 0.51098 0.25380 0.50527 0.23612 0.50477 0.23057 0.51126 0.25920 0.50973 0.24693 0.51009 0.24768 0.51180 0.25424 0.51172 0.24433 0.51321 0.23752 0.51528 0.25272</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0035 5.7303 -1.9800</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0627</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.2236 -109.8218 -105.3656</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.9083 4.7975 1.7313</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.5801 -11.0181 -6.5619 5.9083 4.7975 1.7313</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.0777 52.2269 10.9741 -34.1426 -2.0287 -21.5639 10.1289 14.2846 8.8613 -4.9042</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3526.2559 -989.0481 -615.6491 97.5218 138.1820 65.0533 -60.4980 51.5810 -48.1070 -811.1747 -770.8195 -254.7371 6.1248 12.5355 -6.6956</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="1.08369"
                                 y3="-1.045639"
                                 z3="-0.259071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.37837"
                                 y3="-0.500226"
                                 z3="1.229153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.120622"
                                 y3="-0.621084"
                                 z3="-1.435617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.481703"
                                 y3="-2.577864"
                                 z3="-0.268416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.232238"
                                 y3="-0.265447"
                                 z3="-0.755593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.899573"
                                 y3="-0.281308"
                                 z3="1.544784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.352017"
                                 y3="0.181438"
                                 z3="-0.543152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.750148"
                                 y3="-0.083171"
                                 z3="0.014687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.498236"
                                 y3="-0.185162"
                                 z3="-1.476915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.338922"
                                 y3="0.991428"
                                 z3="0.097449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.443971"
                                 y3="1.105757"
                                 z3="0.645995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.275145"
                                 y3="0.837865"
                                 z3="1.215629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.715562"
                                 y3="0.736801"
                                 z3="-1.298904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.871322"
                                 y3="2.456296"
                                 z3="0.13157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.535562"
                                 y3="0.067854"
                                 z3="0.400783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.419633"
                                 y3="-1.13558"
                                 z3="-0.563698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.876173"
                                 y3="-1.045592"
                                 z3="0.531085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.804787"
                                 y3="0.632571"
                                 z3="-2.136765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.491077"
                                 y3="-1.186069"
                                 z3="-1.926067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.537447"
                                 y3="0.943321"
                                 z3="0.670277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.238493"
                                 y3="2.026709"
                                 z3="0.073672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.095186"
                                 y3="1.256569"
                                 z3="1.683188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.501149"
                                 y3="1.617448"
                                 z3="1.092403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.74368"
                                 y3="0.905163"
                                 z3="2.20938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.481367"
                                 y3="0.768195"
                                 z3="-2.086951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.070446"
                                 y3="1.493897"
                                 z3="-1.488045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.641954"
                                 y3="2.608834"
                                 z3="-0.643897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.317873"
                                 y3="2.685587"
                                 z3="1.114934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.047159"
                                 y3="3.170033"
                                 z3="-0.051306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.156325"
                                 y3="-0.637202"
                                 z3="0.088587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.112632"
                                 y3="-2.089991"
                                 z3="-0.105761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.819121"
                                 y3="-1.290632"
                                 z3="-1.57522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H16NO5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.07376099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16NO5P/c1-7-4-10(7)16(12)14-5-9(2,6-15-16)8(11)13-3/h7H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,16,9,12,13,8,15,10,7,6,4,5,2,3,1/E:(5,6)(14,15)/CRV:8.3,11.1,12.1,16.4/rA:32P4OOO1OO1NCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7s8;;s8;s2s10;s3s10;s10;s5s6s10;s5;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.734867 0.000000 1.736340 2.713779 0.000000 1.583103 2.788662 2.785461 0.000000 4.413895 4.126842 3.204850 5.273126 0.000000 4.438973 3.300373 4.089108 5.268534 2.324360 0.000000 1.787477 2.738798 2.748542 2.906317 5.606134 5.670345 0.000000 2.848031 3.608011 4.168404 3.383709 7.027109 6.826364 1.528389 0.000000 2.837886 4.141936 3.645253 3.354386 6.769493 7.076149 1.523197 1.516160 0.000000 3.185248 2.540646 2.536679 4.563949 2.427356 2.479974 3.832687 5.201946 5.221215 0.000000 4.091349 4.410030 5.305714 4.814587 7.922678 7.527244 2.577732 1.514428 2.658502 5.809976 0.000000 2.751138 1.489212 3.030101 4.117780 3.721210 2.872023 3.228961 4.300413 4.747082 1.550977 4.760914 0.000000 2.737819 3.019602 1.488790 4.108149 2.762851 3.727333 3.207745 4.726567 4.317152 1.550230 5.526259 2.554811 0.000000 4.598722 3.873864 3.871859 6.061809 3.169705 3.247914 4.844256 6.169560 6.196505 1.558990 6.478542 2.518389 2.517677 0.000000 3.843730 3.082193 3.111099 4.856549 1.390558 1.250263 4.979191 6.299367 6.324278 1.541735 7.060542 2.523168 2.578532 2.493661 0.000000 5.512482 5.161282 4.416610 6.082199 1.484542 2.736067 6.898566 8.257567 8.026825 3.801587 9.222279 4.923137 4.215031 4.458572 2.434790 0.000000 2.902120 3.608233 4.474650 2.953057 7.265925 6.893653 2.232182 1.099456 2.217034 5.615577 2.227982 4.609713 5.254504 6.742145 6.509000 8.368216 0.000000 3.707626 4.934873 4.179964 4.381135 7.227295 7.703079 2.203103 2.268043 1.094560 5.619451 2.894169 5.284556 4.598524 6.378834 6.852596 8.558153 3.152579 0.000000 2.931571 4.484946 3.688377 2.953385 6.886256 7.328425 2.253883 2.247227 1.097089 5.671420 3.574350 5.305751 4.667609 6.801178 6.580801 8.027325 2.491109 1.857488 0.000000 4.965440 5.386302 6.236658 5.452426 8.966694 8.570169 3.492827 2.162851 3.168957 6.900355 1.105742 5.839072 6.558997 7.580841 8.124811 10.246364 2.595185 3.313331 3.932294 0.000000 4.416199 4.756163 5.318895 5.377640 7.858337 7.644809 2.710034 2.166461 2.800834 5.672735 1.103597 4.805241 5.300046 6.125172 7.059174 9.239559 3.127225 2.649104 3.857399 1.793586 0.000000 4.259300 4.136085 5.570059 5.034077 7.871170 7.163161 3.025084 2.167452 3.524371 5.666957 1.104610 4.415169 5.683866 6.280611 6.857436 9.125406 2.583651 3.881462 4.399790 1.790036 1.790026 0.000000 3.042674 2.125634 3.433440 4.518181 4.571494 3.921076 2.857075 3.822247 4.339738 2.183506 4.000868 1.107053 2.823876 2.693600 3.478677 5.876728 4.335625 4.723508 5.090240 5.098719 3.895259 3.660104 0.000000 3.638429 2.048161 4.000455 4.819055 4.044046 2.548976 4.205182 5.097840 5.724635 2.195908 5.421820 1.100725 3.512435 2.827522 2.680103 5.036589 5.288210 6.296971 6.277607 6.467059 5.535446 4.880061 1.817853 0.000000 3.634647 4.008000 2.050843 4.825243 2.430325 4.037607 4.174019 5.701794 5.106612 2.200393 6.533955 3.516655 1.099300 2.814887 2.791169 3.818124 6.232750 5.288128 5.345113 7.542992 6.242511 6.749104 3.841861 4.361354 0.000000 2.997713 3.384451 2.124241 4.478659 3.813069 4.601132 2.796594 4.276161 3.816951 2.180042 4.881854 2.803509 1.107599 2.705517 3.520305 5.284825 5.000945 3.886904 4.367471 5.903354 4.482796 5.129481 2.619061 3.831496 1.814788 0.000000 5.232943 4.721963 4.173285 6.636820 2.936392 3.634503 5.553571 6.967036 6.797225 2.205332 7.357540 3.492271 2.764874 1.103854 2.749410 4.145746 7.564483 6.906138 7.325253 8.450065 6.942213 7.254861 3.725142 3.827157 2.611000 3.051685 0.000000 5.232645 4.175186 4.718824 6.637346 3.611583 3.053787 5.552286 6.759988 6.984698 2.205402 6.959762 2.756258 3.491673 1.104077 2.722118 4.672957 7.254570 7.230171 7.614546 8.058490 6.671153 6.594872 3.014683 2.616449 3.824684 3.728229 1.790086 0.000000 4.728168 4.140351 4.140936 6.283359 4.131961 4.229739 4.552802 5.796710 5.826690 2.203082 5.907619 2.764080 2.754465 1.105490 3.470337 5.493126 6.507678 5.859115 6.563989 6.988273 5.409337 5.754436 2.473024 3.214410 3.178241 2.474407 1.791502 1.791512 0.000000 6.263025 5.652655 5.261346 6.925102 2.133765 2.709262 7.579213 8.923994 8.806621 4.150311 9.773141 5.222257 4.851123 4.512518 2.731844 1.102983 9.052547 9.320195 8.895935 10.825580 9.765206 9.577034 6.172366 5.133039 4.495934 5.860587 4.170772 4.489001 5.603557 0.000000 5.302447 4.947570 4.456720 5.617923 2.127520 2.732608 6.866032 8.115735 7.964532 4.150893 9.164791 5.004470 4.577601 5.074300 2.720300 1.102206 8.081915 8.615269 7.870641 10.145307 9.312395 9.042571 6.038848 5.067609 4.360952 5.679182 4.952923 5.245704 6.088345 1.799351 0.000000 6.052723 5.958453 4.748018 6.562399 2.059367 3.799713 7.393063 8.798757 8.391076 4.485243 9.822492 5.741694 4.585415 5.063805 3.311301 1.098548 8.950123 8.853577 8.318258 10.830111 9.785906 9.827020 6.624078 5.979459 3.954900 5.627527 4.562154 5.413270 6.037179 1.819047 1.815878 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9404387 0.2844519 0.2625300</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= 195 196 196 196 196 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 8778 NPrTT= 43748 LenC2= 7959 LenP2D= 25476.</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= 200 RedAO= T EigKep= 2.97D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32.</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">-1123.02378096449</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.80564762351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.218133340977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.30618447694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.500536853426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.45983530233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153650825395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53075575374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070920451411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53679400785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006038254101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53810239810</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001308390256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53845544603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000353047925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53846322556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007779530</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53847632311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013097558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53847495093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001372182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53847691841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001967479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53847692121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53847695818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53847696282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004635</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53847696313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53847696317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.53847696317</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">-1123.53847696</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">1.120151187868e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.436743922590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.795868505073e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   939524096 MDV=   737368033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368033 LenY=   737327592</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=  20100 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">-1.36579470e-03 2.25445452e+00 -7.78981042e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006240325 0.072552741 -0.006292308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002967066 -0.006899147 0.023942827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011578313 -0.010119370 -0.020232289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039822652 -0.121345077 0.001677040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005696445 0.004780344 -0.014874293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016077836 -0.015564015 0.064405373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004365630 0.003336214 0.001284955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009668202 0.000841183 -0.001210907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009438341 0.002726019 -0.008682049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005177979 -0.000227933 0.003418788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000854228 0.007326041 0.003250583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013835157 0.019805656 0.023394317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021111815 0.016266562 -0.021497251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004082718 0.009917442 -0.000633741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020045931 0.013750323 -0.049471794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004481258 -0.000084697 -0.005697736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007228761 -0.000464929 -0.006568460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000468987 0.003850855 0.003195766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004265839 -0.006234836 0.005687324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005242429 -0.001460792 -0.000154183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002211542 0.001006508 -0.003604871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000485348 -0.000803582 0.004685586</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002415463 0.000755858 -0.003186488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000281309 0.006671903 -0.008315106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004050562 0.008227546 0.007604836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000661183 0.001435924 0.004191236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002002420 -0.001050644 -0.002975518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000995867 -0.000564148 0.004104885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005447375 0.001458455 -0.001030495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004429939 -0.000514887 0.003381288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002630356 -0.005502344 0.001252034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006045636 -0.003873173 -0.001049349</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.121345077</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018965666</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57004968132</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57008076089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031079568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57007683777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003923117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57008132060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004482834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57008141025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57008144236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57008144300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57008144309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57008144313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1123.57008144</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.118908894846e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.376924526127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.766990132717e+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=206216264.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141014 IEndB=      141014 NGot=   939524096 MDV=   737368033</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   737368033 LenY=   737327592</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=  20100 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="200">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="200">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="200">-76.502549 -18.815915 -18.792651 -18.791936 -18.767812 -18.745834 -14.031228 -10.035768 -9.966802 -9.966585 -9.960128 -9.954730 -9.954549 -9.948795 -9.918548 -9.903872 -6.472873 -4.689652 -4.689027 -4.688081 -1.017674 -0.975235 -0.939289 -0.927075 -0.900829 -0.876945 -0.770433 -0.685082 -0.669602 -0.649760 -0.634368 -0.621294 -0.580176 -0.550504 -0.529884 -0.500962 -0.486783 -0.465601 -0.448295 -0.432324 -0.429310 -0.426640 -0.407487 -0.403239 -0.399064 -0.389791 -0.383992 -0.375583 -0.374032 -0.358362 -0.353414 -0.350812 -0.344116 -0.341562 -0.320950 -0.319185 -0.309656 -0.303242 -0.276166 -0.265136 -0.263957 -0.249809 -0.246720 -0.246206 -0.233381 -0.222014 -0.055898 -0.048786 -0.005327 0.028815 0.032205 0.041561 0.050971 0.066749 0.078956 0.083542 0.092557 0.095121 0.106301 0.112019 0.118736 0.123567 0.125881 0.128789 0.133326 0.152305 0.156310 0.161082 0.169461 0.169927 0.171964 0.176433 0.180833 0.186642 0.195844 0.206482 0.210226 0.225336 0.235474 0.240265 0.247732 0.250800 0.254805 0.263687 0.266904 0.279528 0.290282 0.305334 0.308298 0.319343 0.329663 0.343446 0.345590 0.349495 0.359124 0.366425 0.373223 0.383297 0.403675 0.416346 0.431291 0.439346 0.456850 0.474319 0.479009 0.501273 0.504043 0.516643 0.527175 0.532781 0.571583 0.635483 0.655345 0.672012 0.683312 0.700495 0.716807 0.730532 0.753660 0.765010 0.775879 0.808052 0.824942 0.836127 0.851677 0.865507 0.880416 0.893539 0.908400 0.929049 0.945668 0.961464 0.965914 0.974663 0.999869 1.025746 1.036459 1.046949 1.054075 1.058206 1.059973 1.070929 1.076530 1.085797 1.122673 1.153753 1.160915 1.180907 1.189500 1.212398 1.275147 1.297413 1.318371 1.334311 1.431036 1.600971 1.619370 1.681354 1.747082 1.760525 4.659592 4.674380 4.761729 6.246614 22.386570 22.416539 22.500053 22.543524 22.566060 22.574199 22.615852 22.623205 22.661285 31.466099 41.467190 41.497887 41.506923 41.545667 41.553625 166.607552</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T06:27:10.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">P O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.360614 -0.455596 -0.458001 -0.586260 -0.271669 -0.191172 -0.488224 -0.025577 -0.434014 0.155553 -0.710552 -0.389220 -0.386004 -0.752028 0.243251 -0.503512 0.276985 0.234568 0.265184 0.223300 0.229304 0.230274 0.235218 0.258609 0.264659 0.229547 0.243344 0.242228 0.233961 0.243949 0.249279 0.232001</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   N  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</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>
                           <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">8   C  1S</scalar>
                           <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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</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>
                           <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">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  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>
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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">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <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>
                        </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="200">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="200">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="200">0.74228 1.22726 0.95470 1.02638 1.03498 0.29077 1.82953 1.83221 1.82701 0.16543 0.16393 0.16631 0.55822 0.59885 0.52281 0.29546 0.14664 0.29415 1.13247 0.85929 0.94308 0.95320 1.22135 1.06738 1.10058 0.46314 0.33114 0.39853 1.13247 0.85928 0.94369 0.95284 1.14775 1.06487 1.17543 0.41463 0.33085 0.44573 1.13275 0.85899 0.97087 1.00566 1.18135 0.94748 1.17717 0.48951 0.33927 0.48613 1.13240 0.85928 0.95156 0.89290 1.07948 1.17493 1.16205 0.27756 0.38783 0.35161 1.13254 0.85913 0.97755 0.85596 1.20177 1.08400 1.08947 0.39529 0.37458 0.25599 1.15989 0.83026 0.86083 0.93783 0.86694 1.07434 0.94647 0.11902 0.44126 0.24970 1.17439 0.81419 0.75490 0.51729 0.75017 0.94863 0.88181 0.04103 0.09473 0.04688 1.17434 0.81428 0.75251 0.61458 0.78092 0.97586 0.87137 0.11273 0.26938 0.07706 1.17433 0.81392 0.72709 0.52958 0.84763 0.86554 0.88020 0.03304 0.04372 -0.01914 1.17423 0.81435 0.72856 0.69708 0.91309 0.88346 0.92396 0.19960 0.15887 0.20486 1.17444 0.81406 0.74285 0.65826 0.88580 0.73515 0.95175 0.11845 0.08432 0.17373 1.17444 0.81405 0.74301 0.65666 0.92545 0.73131 0.91820 0.15240 0.07938 0.14091 1.17424 0.81426 0.72185 0.73048 0.92580 0.84156 0.94069 0.20774 0.12401 0.23507 1.17465 0.81386 0.80411 0.24914 0.83709 0.77948 0.81237 0.08456 0.12328 0.05833 1.17437 0.81431 0.75237 0.67520 0.77246 0.87251 0.98291 0.10800 0.15024 0.19608 0.51230 0.20891 0.51306 0.24026 0.50875 0.21913 0.50665 0.27224 0.50806 0.26717 0.50834 0.25985 0.51186 0.26453 0.50916 0.23108 0.51052 0.23363 0.51116 0.26508 0.50793 0.25268 0.50766 0.25010 0.50868 0.26658 0.50982 0.25149 0.50889 0.23645 0.51285 0.25223</matrix>
                     </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>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">P O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">1.323068 -0.470155 -0.467540 -0.589178 -0.269598 -0.226271 -0.486537 -0.024028 -0.443021 0.104088 -0.698062 -0.338816 -0.335808 -0.715693 0.263132 -0.498468 0.278792 0.246676 0.272120 0.221115 0.224767 0.231810 0.223611 0.259757 0.255850 0.223757 0.239395 0.242244 0.224731 0.238687 0.254663 0.234913</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">9.45016283e-02 2.28499270e+00 -6.91371287e-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">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2402 5.8079 -1.7573</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0727</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.3758 -108.2937 -106.7827</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">5.2106 4.7399 1.5345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.4416 -10.4763 -8.9653 5.2106 4.7399 1.5345</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-27.8358 48.9068 20.9456 -36.0921 -8.1044 -19.4302 10.1383 14.2298 12.4467 -6.0212</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3603.3628 -1042.4649 -641.0625 129.9914 150.4891 76.2675 -77.2416 69.1122 -59.3774 -825.1089 -798.9230 -262.6722 6.0487 20.8642 -2.6306</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1123.5700814</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.598E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.309E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.4543485,-7.7888661,-6.6654824,3.8739356,3.5240334,1.1408783</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H16N1O5P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0945016 2.2849927 -0.6913713</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="1.08369038"
                        y3="-1.0456392"
                        z3="-0.2590709">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000141066 -0.000085283 0.000041604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000052748 -0.000019847 0.000020082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000033420 -0.000056305 -0.000060486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000056215 0.000134920 -0.000002842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000039273 0.000005701 0.000015006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000015645 0.000020727 -0.000058246</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000044822 -0.000082044 -0.000007292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000001053 0.000020593 0.000005744</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000018024 -0.000004867 0.000019032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000059960 -0.000012331 -0.000031363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009822 -0.000015531 -0.000000619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000057221 0.000034997 -0.000024780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000034715 0.000068626 0.000046688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000000885 0.000008652 0.000002837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000071166 -0.000041333 0.000031616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000006938 0.000006054 0.000007574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002014 0.000008276 0.000018100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000001843 0.000001656 0.000003542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006158 0.000003364 -0.000003933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000146 0.000004202 0.000001733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002513 0.000006729 0.000005917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002834 0.000007019 0.000007916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002344 0.000000569 0.000007285</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000004653 0.000000792 -0.000002438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003359 -0.000004972 -0.000005947</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000013 -0.000002521 -0.000006623</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001897 0.000000953 -0.000006047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001744 -0.000000275 -0.000005770</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004058 0.000002599 -0.000008185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002633 -0.000004288 -0.000004934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000002040 -0.000004761 -0.000006385</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000004572 -0.000002069 0.000001214</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37837023"
                        y3="-0.5002264"
                        z3="1.22915323"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.12062216"
                        y3="-0.62108401"
                        z3="-1.43561677"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.48170284"
                        y3="-2.57786449"
                        z3="-0.26841628"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.23223776"
                        y3="-0.26544652"
                        z3="-0.75559264"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.89957339"
                        y3="-0.28130795"
                        z3="1.54478386"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.35201727"
                        y3="0.18143838"
                        z3="-0.54315175"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.75014779"
                        y3="-0.08317125"
                        z3="0.01468725"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.49823629"
                        y3="-0.18516177"
                        z3="-1.47691536"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33892213"
                        y3="0.99142833"
                        z3="0.09744861"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.44397056"
                        y3="1.10575744"
                        z3="0.64599513"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.27514509"
                        y3="0.83786461"
                        z3="1.21562898"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.71556187"
                        y3="0.73680106"
                        z3="-1.29890418"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87132164"
                        y3="2.45629552"
                        z3="0.13157048"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.53556211"
                        y3="0.06785417"
                        z3="0.40078299"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.41963342"
                        y3="-1.13558007"
                        z3="-0.56369834"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.87617268"
                        y3="-1.04559239"
                        z3="0.5310847"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.80478661"
                        y3="0.63257146"
                        z3="-2.13676516"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.49107734"
                        y3="-1.1860694"
                        z3="-1.92606692"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.53744708"
                        y3="0.94332098"
                        z3="0.67027728"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.23849266"
                        y3="2.02670868"
                        z3="0.07367186"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.09518624"
                        y3="1.2565686"
                        z3="1.68318794"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.50114908"
                        y3="1.61744768"
                        z3="1.09240297"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.74368035"
                        y3="0.90516311"
                        z3="2.20938042"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.48136693"
                        y3="0.76819485"
                        z3="-2.08695141"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.07044565"
                        y3="1.49389712"
                        z3="-1.48804467"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.64195437"
                        y3="2.60883412"
                        z3="-0.64389714"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.31787278"
                        y3="2.68558742"
                        z3="1.11493396"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.04715918"
                        y3="3.17003256"
                        z3="-0.05130553"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.15632526"
                        y3="-0.63720168"
                        z3="0.08858687"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.11263235"
                        y3="-2.08999144"
                        z3="-0.10576055"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.81912094"
                        y3="-1.29063154"
                        z3="-1.57521994"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.07376099999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H16NO5P/c1-7-4-10(7)16(12)14-5-9(2,6-15-16)8(11)13-3/h7H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,16,9,12,13,8,15,10,7,6,4,5,2,3,1/E:(5,6)(14,15)/CRV:8.3,11.1,12.1,16.4/rA:32P4OOO1OO1NCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7s8;;s8;s2s10;s3s10;s10;s5s6s10;s5;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271159</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H16NO5P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="1.08369"
                        y3="-1.04564"
                        z3="-0.25907"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37837"
                        y3="-0.50023"
                        z3="1.22915"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.12062"
                        y3="-0.62108"
                        z3="-1.43562"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.4817"
                        y3="-2.57786"
                        z3="-0.26842"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-3.23224"
                        y3="-0.26545"
                        z3="-0.75559"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.89957"
                        y3="-0.28131"
                        z3="1.54478"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.35202"
                        y3="0.18144"
                        z3="-0.54315"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.75015"
                        y3="-0.08317"
                        z3="0.01469"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.49824"
                        y3="-0.18516"
                        z3="-1.47692"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33892"
                        y3="0.99143"
                        z3="0.09745"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.44397"
                        y3="1.10576"
                        z3="0.6460"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.27515"
                        y3="0.83787"
                        z3="1.21563"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.71556"
                        y3="0.7368"
                        z3="-1.2989"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.87132"
                        y3="2.4563"
                        z3="0.13157"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.53556"
                        y3="0.06785"
                        z3="0.40078"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.41963"
                        y3="-1.13558"
                        z3="-0.5637"/>
                  <atom elementType="H"
                        id="a17"
                        x3="3.87617"
                        y3="-1.04559"
                        z3="0.53109"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.80479"
                        y3="0.63257"
                        z3="-2.13677"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.49108"
                        y3="-1.18607"
                        z3="-1.92607"/>
                  <atom elementType="H"
                        id="a20"
                        x3="5.53745"
                        y3="0.94332"
                        z3="0.67028"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.23849"
                        y3="2.02671"
                        z3="0.07367"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.09519"
                        y3="1.25657"
                        z3="1.68319"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.50115"
                        y3="1.61745"
                        z3="1.0924"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.74368"
                        y3="0.90516"
                        z3="2.20938"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.48137"
                        y3="0.7682"
                        z3="-2.08695"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.07045"
                        y3="1.4939"
                        z3="-1.48805"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.64195"
                        y3="2.60883"
                        z3="-0.6439"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.31787"
                        y3="2.68559"
                        z3="1.11493"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.04716"
                        y3="3.17003"
                        z3="-0.05131"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.15632"
                        y3="-0.6372"
                        z3="0.08859"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.11263"
                        y3="-2.08999"
                        z3="-0.10576"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.81912"
                        y3="-1.29063"
                        z3="-1.57522"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
               </bondArray>
               <formula concise="C9H16NO5P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">233.07376099999988</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/C9H16NO5P/c1-7-4-10(7)16(12)14-5-9(2,6-15-16)8(11)13-3/h7H,4-6H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,16,9,12,13,8,15,10,7,6,4,5,2,3,1/E:(5,6)(14,15)/CRV:8.3,11.1,12.1,16.4/rA:32P4OOO1OO1NCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7s8;;s8;s2s10;s3s10;s10;s5s6s10;s5;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2893.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=000271159-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">000271159</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">30.9737634 15.9949146 15.9949146 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 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="32">1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000138 0.000044 0.075550 0.026407</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">-4.704432e-06</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">1367.4554678257</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">460</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">200</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="1.08369"
                                 y3="-1.045639"
                                 z3="-0.259071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.37837"
                                 y3="-0.500226"
                                 z3="1.229153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.120622"
                                 y3="-0.621084"
                                 z3="-1.435617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.481703"
                                 y3="-2.577864"
                                 z3="-0.268416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.232238"
                                 y3="-0.265447"
                                 z3="-0.755593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.899573"
                                 y3="-0.281308"
                                 z3="1.544784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.352017"
                                 y3="0.181438"
                                 z3="-0.543152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.750148"
                                 y3="-0.083171"
                                 z3="0.014687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.498236"
                                 y3="-0.185162"
                                 z3="-1.476915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.338922"
                                 y3="0.991428"
                                 z3="0.097449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.443971"
                                 y3="1.105757"
                                 z3="0.645995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.275145"
                                 y3="0.837865"
                                 z3="1.215629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.715562"
                                 y3="0.736801"
                                 z3="-1.298904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.871322"
                                 y3="2.456296"
                                 z3="0.13157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.535562"
                                 y3="0.067854"
                                 z3="0.400783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.419633"
                                 y3="-1.13558"
                                 z3="-0.563698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.876173"
                                 y3="-1.045592"
                                 z3="0.531085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.804787"
                                 y3="0.632571"
                                 z3="-2.136765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.491077"
                                 y3="-1.186069"
                                 z3="-1.926067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="5.537447"
                                 y3="0.943321"
                                 z3="0.670277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.238493"
                                 y3="2.026709"
                                 z3="0.073672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.095186"
                                 y3="1.256569"
                                 z3="1.683188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.501149"
                                 y3="1.617448"
                                 z3="1.092403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.74368"
                                 y3="0.905163"
                                 z3="2.20938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.481367"
                                 y3="0.768195"
                                 z3="-2.086951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.070446"
                                 y3="1.493897"
                                 z3="-1.488045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.641954"
                                 y3="2.608834"
                                 z3="-0.643897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.317873"
                                 y3="2.685587"
                                 z3="1.114934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.047159"
                                 y3="3.170033"
                                 z3="-0.051306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.156325"
                                 y3="-0.637202"
                                 z3="0.088587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.112632"
                                 y3="-2.089991"
                                 z3="-0.105761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.819121"
                                 y3="-1.290632"
                                 z3="-1.57522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H16NO5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.07376099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16NO5P/c1-7-4-10(7)16(12)14-5-9(2,6-15-16)8(11)13-3/h7H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,16,9,12,13,8,15,10,7,6,4,5,2,3,1/E:(5,6)(14,15)/CRV:8.3,11.1,12.1,16.4/rA:32P4OOO1OO1NCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7s8;;s8;s2s10;s3s10;s10;s5s6s10;s5;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 1.734867 0.000000 1.736339 2.713779 0.000000 1.583103 2.788662 2.785461 0.000000 4.413895 4.126842 3.204850 5.273126 0.000000 4.438973 3.300372 4.089108 5.268533 2.324361 0.000000 1.787477 2.738798 2.748541 2.906316 5.606134 5.670345 0.000000 2.848032 3.608012 4.168404 3.383708 7.027110 6.826364 1.528389 0.000000 2.837886 4.141936 3.645253 3.354385 6.769493 7.076148 1.523196 1.516159 0.000000 3.185247 2.540645 2.536679 4.563949 2.427357 2.479973 3.832686 5.201946 5.221215 0.000000 4.091349 4.410030 5.305714 4.814586 7.922678 7.527244 2.577733 1.514427 2.658502 5.809976 0.000000 2.751138 1.489212 3.030101 4.117780 3.721211 2.872023 3.228961 4.300413 4.747081 1.550977 4.760914 0.000000 2.737819 3.019602 1.488790 4.108148 2.762851 3.727333 3.207745 4.726568 4.317152 1.550230 5.526259 2.554811 0.000000 4.598722 3.873864 3.871859 6.061809 3.169706 3.247915 4.844256 6.169561 6.196505 1.558991 6.478543 2.518389 2.517678 0.000000 3.843730 3.082193 3.111099 4.856549 1.390558 1.250263 4.979191 6.299367 6.324277 1.541735 7.060542 2.523168 2.578532 2.493661 0.000000 5.512481 5.161281 4.416610 6.082199 1.484541 2.736066 6.898565 8.257567 8.026824 3.801586 9.222279 4.923136 4.215030 4.458571 2.434790 0.000000 2.902121 3.608233 4.474650 2.953057 7.265926 6.893653 2.232183 1.099456 2.217034 5.615577 2.227981 4.609713 5.254504 6.742146 6.509000 8.368216 0.000000 3.707626 4.934872 4.179964 4.381135 7.227295 7.703079 2.203103 2.268043 1.094561 5.619451 2.894169 5.284556 4.598525 6.378835 6.852597 8.558153 3.152578 0.000000 2.931571 4.484946 3.688376 2.953385 6.886256 7.328425 2.253883 2.247227 1.097089 5.671420 3.574350 5.305751 4.667609 6.801178 6.580800 8.027324 2.491110 1.857487 0.000000 4.965441 5.386302 6.236658 5.452426 8.966694 8.570168 3.492827 2.162850 3.168957 6.900355 1.105742 5.839071 6.558997 7.580841 8.124810 10.246364 2.595184 3.313331 3.932294 0.000000 4.416200 4.756163 5.318895 5.377640 7.858338 7.644809 2.710035 2.166461 2.800834 5.672736 1.103597 4.805241 5.300046 6.125172 7.059174 9.239559 3.127225 2.649104 3.857399 1.793585 0.000000 4.259300 4.136085 5.570059 5.034077 7.871171 7.163161 3.025084 2.167452 3.524371 5.666957 1.104611 4.415169 5.683866 6.280612 6.857436 9.125405 2.583651 3.881462 4.399790 1.790036 1.790026 0.000000 3.042675 2.125634 3.433440 4.518181 4.571494 3.921075 2.857075 3.822247 4.339738 2.183505 4.000869 1.107053 2.823876 2.693601 3.478677 5.876728 4.335625 4.723509 5.090239 5.098719 3.895260 3.660104 0.000000 3.638428 2.048160 4.000454 4.819054 4.044047 2.548975 4.205181 5.097840 5.724634 2.195907 5.421820 1.100725 3.512434 2.827523 2.680103 5.036589 5.288210 6.296970 6.277606 6.467059 5.535446 4.880060 1.817852 0.000000 3.634647 4.007999 2.050844 4.825242 2.430325 4.037606 4.174019 5.701794 5.106611 2.200392 6.533955 3.516655 1.099300 2.814886 2.791169 3.818123 6.232750 5.288128 5.345113 7.542992 6.242511 6.749104 3.841861 4.361353 0.000000 2.997713 3.384451 2.124241 4.478658 3.813069 4.601132 2.796594 4.276161 3.816950 2.180042 4.881854 2.803509 1.107600 2.705518 3.520305 5.284825 5.000945 3.886904 4.367470 5.903354 4.482796 5.129481 2.619061 3.831496 1.814788 0.000000 5.232942 4.721962 4.173285 6.636819 2.936393 3.634503 5.553571 6.967036 6.797225 2.205332 7.357540 3.492270 2.764874 1.103853 2.749410 4.145746 7.564482 6.906138 7.325252 8.450064 6.942213 7.254860 3.725142 3.827157 2.611000 3.051685 0.000000 5.232644 4.175186 4.718824 6.637345 3.611584 3.053786 5.552286 6.759988 6.984698 2.205401 6.959763 2.756257 3.491673 1.104077 2.722118 4.672956 7.254570 7.230172 7.614546 8.058490 6.671153 6.594872 3.014683 2.616449 3.824683 3.728229 1.790085 0.000000 4.728168 4.140351 4.140937 6.283359 4.131962 4.229739 4.552802 5.796710 5.826689 2.203083 5.907620 2.764080 2.754465 1.105490 3.470338 5.493126 6.507678 5.859115 6.563988 6.988273 5.409337 5.754435 2.473024 3.214411 3.178241 2.474407 1.791502 1.791513 0.000000 6.263024 5.652654 5.261346 6.925102 2.133765 2.709262 7.579213 8.923994 8.806620 4.150311 9.773141 5.222257 4.851123 4.512518 2.731844 1.102983 9.052547 9.320195 8.895934 10.825580 9.765206 9.577034 6.172366 5.133039 4.495934 5.860588 4.170773 4.489000 5.603557 0.000000 5.302446 4.947570 4.456719 5.617923 2.127519 2.732608 6.866031 8.115734 7.964531 4.150892 9.164791 5.004470 4.577601 5.074300 2.720300 1.102205 8.081915 8.615268 7.870640 10.145306 9.312395 9.042570 6.038847 5.067609 4.360951 5.679182 4.952922 5.245703 6.088345 1.799350 0.000000 6.052722 5.958453 4.748018 6.562399 2.059366 3.799714 7.393063 8.798758 8.391076 4.485243 9.822492 5.741694 4.585415 5.063805 3.311301 1.098548 8.950123 8.853577 8.318258 10.830111 9.785907 9.827020 6.624078 5.979459 3.954901 5.627528 4.562155 5.413270 6.037180 1.819047 1.815878 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H16NO5P</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="-1.0658"
                                 y3="-0.963333"
                                 z3="-0.210684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.309533"
                                 y3="0.041965"
                                 z3="-1.405338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.104744"
                                 y3="-0.986591"
                                 z3="1.071565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.477216"
                                 y3="-2.399777"
                                 z3="-0.733734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.239093"
                                 y3="-0.479663"
                                 z3="0.635738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.978462"
                                 y3="0.293381"
                                 z3="-1.540757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-2.331682"
                                 y3="0.117829"
                                 z3="0.440244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.713916"
                                 y3="0.084888"
                                 z3="-0.211151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.509708"
                                 y3="-0.52262"
                                 z3="1.162883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.3844"
                                 y3="1.027689"
                                 z3="0.211392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.377279"
                                 y3="1.430427"
                                 z3="-0.418433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.354846"
                                 y3="1.283284"
                                 z3="-0.920075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.715453"
                                 y3="0.325495"
                                 z3="1.420792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.930321"
                                 y3="2.406687"
                                 z3="0.691796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.581874"
                                 y3="0.239804"
                                 z3="-0.356272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.424303"
                                 y3="-1.254991"
                                 z3="0.19076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.832079"
                                 y3="-0.64223"
                                 z3="-1.027324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.82964"
                                 y3="0.027842"
                                 z3="2.053219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.525311"
                                 y3="-1.61654"
                                 z3="1.244732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.47083"
                                 y3="1.306518"
                                 z3="-0.525472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.181816"
                                 y3="2.098053"
                                 z3="0.438304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.994905"
                                 y3="1.918124"
                                 z3="-1.332821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.418118"
                                 y3="1.989066"
                                 z3="-0.559567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.854821"
                                 y3="1.675436"
                                 z3="-1.818873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.456463"
                                 y3="0.072814"
                                 z3="2.19249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.069478"
                                 y3="0.987916"
                                 z3="1.83535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.677602"
                                 y3="2.272102"
                                 z3="1.493013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.409407"
                                 y3="2.948046"
                                 z3="-0.142707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.107074"
                                 y3="3.031184"
                                 z3="1.084703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.185353"
                                 y3="-0.578573"
                                 z3="-0.233306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.123499"
                                 y3="-1.991038"
                                 z3="-0.572528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.790574"
                                 y3="-1.752033"
                                 z3="1.099387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                        </bondArray>
                        <formula concise="C9H16NO5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">233.07376099999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H16NO5P/c1-7-4-10(7)16(12)14-5-9(2,6-15-16)8(11)13-3/h7H,4-6H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,16,9,12,13,8,15,10,7,6,4,5,2,3,1/E:(5,6)(14,15)/CRV:8.3,11.1,12.1,16.4/rA:32P4OOO1OO1NCCCCCCCC3CHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;s1;s7;s7s8;;s8;s2s10;s3s10;s10;s5s6s10;s5;s8;s9;s9;s11;s11;s11;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9404388 0.2844519 0.2625300</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= 8778 NPrTT= 43748 LenC2= 7959 LenP2D= 25476.</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= 200 RedAO= T EigKep= 2.97D-03 NBF= 200</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200</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= 194 194 195 195 195 MxSgAt= 32 MxSgA2= 32.</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">-1123.04451003382</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.55181007136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.492699962467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.22491853802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.673108466661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.42068977858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195771240562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.54925150482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128561726240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.56342147552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014169970698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.56908841193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005666936413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.56994848477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000860072841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57002451805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000076033273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57003323330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008715248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57011403593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080802640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57010807903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005956906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57011495142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006872388</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57011498908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57011507759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57011508181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57011508232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57011508234</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.57011508233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1123.57011508</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">1.118908688647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.376924344592e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.766990073037e+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=206216596.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      141346 IEndB=      141346 NGot=   402653184 MDV=   200496789</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   200496789 LenY=   200456348</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=  20100 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652660 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=206084761.</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= 20100 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 8.93D-15 1.01D-09 XBig12= 1.64D+02 3.90D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 8.93D-15 1.01D-09 XBig12= 1.10D+02 3.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 8.93D-15 1.01D-09 XBig12= 2.19D-01 8.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 8.93D-15 1.01D-09 XBig12= 7.49D-05 7.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">64 vectors produced by pass 4 Test12= 8.93D-15 1.01D-09 XBig12= 6.12D-09 1.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 8.93D-15 1.01D-09 XBig12= 4.62D-13 7.87D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.93D-15 1.01D-09 XBig12= 2.01D-16 1.69D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 456 with 99 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 139.64 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">166.505 -2.230 132.442 1.447 -0.854 119.973</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">229.571 2.067 240.837 2.621 0.052 243.349</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">PT1823.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T06:34:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-76.50256 -18.81591 -18.79264 -18.79194 -18.76781 -18.74584 -14.03125 -10.03576 -9.96680 -9.96659 -9.96014 -9.95473 -9.95454 -9.94881 -9.91855 -9.90388 -6.47288 -4.68966 -4.68903 -4.68809 -1.01767 -0.97523 -0.93929 -0.92707 -0.90084 -0.87695 -0.77043 -0.68509 -0.66960 -0.64976 -0.63436 -0.62130 -0.58017 -0.55051 -0.52989 -0.50096 -0.48678 -0.46560 -0.44829 -0.43232 -0.42931 -0.42664 -0.40749 -0.40324 -0.39906 -0.38979 -0.38399 -0.37558 -0.37404 -0.35836 -0.35341 -0.35081 -0.34411 -0.34157 -0.32096 -0.31919 -0.30965 -0.30324 -0.27617 -0.26513 -0.26396 -0.24981 -0.24672 -0.24621 -0.23338 -0.22202</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="134">-0.05590 -0.04879 -0.00533 0.02881 0.03220 0.04154 0.05096 0.06675 0.07894 0.08354 0.09255 0.09513 0.10629 0.11202 0.11873 0.12357 0.12588 0.12879 0.13332 0.15230 0.15631 0.16108 0.16946 0.16992 0.17196 0.17643 0.18082 0.18664 0.19582 0.20649 0.21022 0.22534 0.23548 0.24026 0.24773 0.25080 0.25481 0.26368 0.26691 0.27951 0.29027 0.30531 0.30823 0.31932 0.32966 0.34346 0.34557 0.34943 0.35911 0.36642 0.37318 0.38330 0.40361 0.41634 0.43130 0.43936 0.45686 0.47432 0.47902 0.50128 0.50405 0.51662 0.52715 0.53280 0.57157 0.63548 0.65529 0.67203 0.68330 0.70049 0.71682 0.73050 0.75367 0.76499 0.77586 0.80804 0.82494 0.83613 0.85169 0.86551 0.88042 0.89353 0.90840 0.92904 0.94567 0.96147 0.96591 0.97467 0.99985 1.02573 1.03645 1.04694 1.05406 1.05820 1.05997 1.07093 1.07652 1.08580 1.12268 1.15375 1.16090 1.18090 1.18950 1.21239 1.27512 1.29740 1.31836 1.33429 1.43105 1.60098 1.61934 1.68135 1.74706 1.76051 4.65959 4.67436 4.76173 6.24661 22.38657 22.41653 22.50006 22.54353 22.56606 22.57419 22.61585 22.62320 22.66129 31.46608 41.46719 41.49789 41.50692 41.54567 41.55363 166.60754</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">P O O O O O N C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">1.322680 -0.470040 -0.467471 -0.589127 -0.269631 -0.226276 -0.486393 -0.023866 -0.443315 0.104005 -0.698068 -0.338756 -0.335773 -0.715719 0.263222 -0.498510 0.278823 0.246762 0.272167 0.221116 0.224766 0.231801 0.223598 0.259759 0.255805 0.223780 0.239393 0.242258 0.224741 0.238684 0.254658 0.234927</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">P O O O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">1.322680 -0.470040 -0.467471 -0.589127 -0.269631 -0.226276 -0.486393 0.254957 0.075614 0.104005 -0.020386 0.144601 0.143812 -0.009328 0.263222 0.229760</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">-9.64903146e-02 1.91543162e+00 1.42469237e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.66505154e+02 -2.22950711e+00 1.32442161e+02 1.44680524e+00 -8.53956362e-01 1.19972961e+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">-0.0010 -0.0008 0.0003 2.9565 4.6689 14.2609 24.7575 31.5243 46.4156</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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