<?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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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="2.60937"
                        y3="0.7907"
                        z3="-0.20765"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.66872"
                        y3="2.43647"
                        z3="0.05692"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.28898"
                        y3="0.42446"
                        z3="1.25752"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.2371"
                        y3="0.3230"
                        z3="-1.45016"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.16345"
                        y3="1.2381"
                        z3="-0.06528"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.72683"
                        y3="-2.92258"
                        z3="0.14293"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.34343"
                        y3="-1.47782"
                        z3="0.16577"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.08555"
                        y3="-0.99271"
                        z3="0.12907"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.14515"
                        y3="-1.78937"
                        z3="0.11207"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.74536"
                        y3="0.63166"
                        z3="-0.07673"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20253"
                        y3="-0.65469"
                        z3="0.02554"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.07738"
                        y3="1.74204"
                        z3="-0.13692"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.17816"
                        y3="-0.86099"
                        z3="0.05803"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.01257"
                        y3="0.26976"
                        z3="-0.00674"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.47277"
                        y3="1.55877"
                        z3="-0.1009"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.48023"
                        y3="0.04763"
                        z3="0.03009"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.3370"
                        y3="2.75808"
                        z3="-0.20669"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.60513"
                        y3="-1.8714"
                        z3="0.13242"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.14458"
                        y3="2.42507"
                        z3="-0.14768"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.49549"
                        y3="2.78552"
                        z3="0.47386"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.71921"
                        y3="-0.47235"
                        z3="1.35487"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.15353"
                        y3="1.10764"
                        z3="-0.04444"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <formula concise="C7H6NO7P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">241.05116099999987</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/C7H6NO7P/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3,9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,11,10,16,9,5,8,6,7,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s6s7;s1;s9s10;s10;s11;s13;s12s14;s5s8s14;s12;s13;s15;s2;s3;s5;/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-16425.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=000279169.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000279169</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">31 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 1 1 2 3 5 5 6 7 8 9 10 10 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 3 4 10 20 21 16 22 9 9 16 11 11 12 13 15 17 14 18 15 16 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.668 1.6561 1.4685 1.8754 0.9896 0.9994 1.3759 0.9989 1.2083 1.2393 1.2077 1.4777 1.3999 1.3833 1.3964 1.4078 1.0995 1.4068 1.0994 1.4006 1.4848 1.0973</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">2 2 2 3 3 4 1 1 16 6 6 7 1 1 11 9 9 10 10 10 15 11 11 14 13 13 15 12 12 14 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 1 1 1 1 1 2 3 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">3 4 10 4 10 10 20 21 22 7 11 11 11 12 12 10 13 13 15 17 17 14 18 18 15 16 16 14 19 19 8 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">93.6274 115.6732 96.1983 120.1783 109.1088 117.1888 116.3981 117.4689 112.1942 124.7082 120.0522 115.2326 117.9322 121.3367 120.6731 117.5493 121.0594 121.3885 118.9408 121.3574 119.701 117.8168 121.4212 120.762 120.946 117.7031 121.3509 120.2326 120.197 119.5703 120.1408 111.0796 128.7796</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">3 4 10 2 4 10 2 2 3 3 4 4 22 22 6 6 7 7 1 1 12 12 1 1 11 11 9 9 10 10 10 10 17 17 11 11 18 18 13 13 16 16 13 13 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 1 1 1 1 1 1 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">2 2 2 3 3 3 10 10 10 10 10 10 16 16 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="46">20 20 20 21 21 21 11 12 11 12 11 12 8 14 10 13 10 13 9 13 9 13 15 17 15 17 14 18 14 18 14 19 14 19 15 16 15 16 12 19 12 19 5 8 5 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="46">41.8635 -84.2471 151.5477 -158.7791 -36.1613 103.3779 -167.7309 15.02 -71.705 111.0459 69.1962 -108.0529 -0.2139 179.8569 -176.7721 3.8356 4.1435 -175.2488 3.9198 -176.6901 -178.8121 0.5781 176.8389 -3.4771 -0.3352 179.3488 178.9637 -0.9935 -0.4051 179.6377 -0.0558 -179.98 -179.7451 0.3306 0.0103 -179.9086 179.9678 0.0489 0.219 -179.8563 -179.8651 0.0596 -178.9186 1.16 1.1629 -178.7585</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">111</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">132</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">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 6328 NPrTT= 32738 LenC2= 5637 LenP2D= 18769.</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= 180 RedAO= T EigKep= 5.25D-04 NBF= 180</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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 19 out of a maximum of 111</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="60">0.00136 0.00412 0.00617 0.00963 0.01184 0.01445 0.01726 0.01786 0.02009 0.02018 0.02047 0.02079 0.02122 0.02168 0.05691 0.06101 0.08033 0.09780 0.10861 0.13122 0.15779 0.15965 0.15992 0.16033 0.16207 0.16662 0.19702 0.20941 0.22399 0.22563 0.23417 0.23679 0.24613 0.25005 0.25019 0.25085 0.25257 0.30642 0.33172 0.33721 0.33928 0.34004 0.35042 0.36082 0.39914 0.40927 0.43204 0.44154 0.44907 0.46189 0.47077 0.47780 0.49459 0.49670 0.49829 0.60179 0.79696 0.85318 0.97547 1.00622</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.18359379D-07.</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">0.00082821 0.00000068</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000077 0.00000035</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="101">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="101">3.25866 3.26729 3.00318 3.54514 1.86819 1.87590 2.64169 1.87974 2.42289 2.44979 2.36459 2.80557 2.68456 2.67364 2.65830 2.66428 2.06364 2.66741 2.06710 2.67572 2.82286 2.06543 1.68973 2.00948 1.68277 2.04230 1.92221 2.05274 1.99384 1.95686 1.91158 2.16156 2.07790 2.04371 2.16671 2.05908 2.05438 2.10955 2.04096 2.13234 2.11043 2.06761 2.10515 2.07913 2.09969 2.10436 2.09115 2.05718 2.13484 2.09890 2.10201 2.08227 2.14235 1.95440 2.18643 1.10936 -1.05747 3.05088 -3.01452 -0.87200 1.53346 -3.03096 0.19618 -1.29096 1.93618 1.10959 -1.94646 -0.00211 3.13919 -3.01814 0.15081 0.12986 -2.98438 0.11832 -3.05209 -3.10861 0.00417 3.06437 -0.08059 0.00273 3.14095 3.10936 -0.02676 -0.00449 -3.14061 -0.00923 3.13639 3.13581 -0.00176 -0.00209 -3.13823 3.13401 -0.00213 0.00886 -3.13671 -3.13844 -0.00082 -3.13642 0.00487 0.01076 -3.13113</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="101">0.00009 0.00010 -0.00012 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00009 0.00004 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00007 -0.00001 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00004 -0.00002 0.00005 -0.00006 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="101">0.00026 0.00030 -0.00010 0.00003 0.00004 0.00001 0.00001 0.00000 0.00005 0.00011 0.00004 0.00010 0.00004 -0.00008 -0.00007 0.00004 0.00001 0.00005 0.00001 -0.00004 0.00001 0.00000 0.00013 0.00002 -0.00007 -0.00004 -0.00041 0.00034 -0.00025 -0.00027 -0.00002 0.00004 -0.00003 -0.00001 -0.00006 0.00008 0.00002 0.00012 -0.00011 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00008 -0.00007 0.00003 -0.00007 0.00004 -0.00004 -0.00002 0.00006 0.00003 -0.00002 -0.00001 0.00240 0.00236 0.00199 0.00128 0.00137 0.00138 -0.00004 -0.00050 0.00000 -0.00047 -0.00017 -0.00064 -0.00002 0.00003 0.00013 0.00033 0.00017 0.00037 -0.00028 -0.00049 0.00019 -0.00002 0.00044 0.00045 0.00001 0.00002 -0.00020 -0.00022 0.00001 -0.00002 0.00002 -0.00011 0.00001 -0.00012 0.00002 0.00002 0.00004 0.00004 -0.00003 0.00010 -0.00003 0.00010 -0.00017 -0.00013 -0.00017 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="101">0.00013 0.00012 -0.00012 -0.00002 0.00002 0.00008 -0.00003 0.00000 -0.00008 0.00003 0.00000 -0.00003 -0.00003 0.00004 0.00001 0.00003 -0.00003 0.00003 -0.00001 -0.00004 -0.00004 0.00000 0.00018 0.00004 -0.00036 -0.00007 0.00003 0.00014 0.00025 -0.00023 -0.00002 0.00005 -0.00001 -0.00004 0.00009 -0.00002 -0.00008 -0.00002 -0.00004 0.00007 0.00003 0.00009 -0.00012 0.00000 0.00006 -0.00006 -0.00004 0.00003 0.00001 0.00003 -0.00005 0.00002 -0.00005 0.00004 0.00001 0.00109 0.00105 0.00109 -0.00081 -0.00068 -0.00050 -0.00022 -0.00014 -0.00016 -0.00008 -0.00008 0.00000 0.00002 -0.00005 0.00064 0.00044 0.00062 0.00042 -0.00013 0.00008 -0.00021 0.00000 -0.00005 0.00000 0.00001 0.00006 0.00007 0.00020 -0.00013 0.00000 0.00011 0.00004 0.00005 -0.00001 0.00025 0.00011 0.00012 -0.00002 -0.00024 -0.00018 -0.00010 -0.00003 0.00006 -0.00001 -0.00008 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="101">0.00040 0.00042 -0.00022 0.00001 0.00006 0.00009 -0.00002 0.00000 -0.00003 0.00013 0.00004 0.00007 0.00001 -0.00004 -0.00006 0.00006 -0.00001 0.00007 0.00000 -0.00008 -0.00004 0.00000 0.00030 0.00005 -0.00043 -0.00011 -0.00038 0.00048 -0.00001 -0.00050 -0.00004 0.00009 -0.00004 -0.00005 0.00003 0.00005 -0.00006 0.00010 -0.00015 0.00005 0.00004 0.00007 -0.00011 -0.00001 0.00015 -0.00013 -0.00001 -0.00004 0.00005 -0.00001 -0.00007 0.00008 -0.00002 0.00002 0.00000 0.00349 0.00340 0.00308 0.00046 0.00068 0.00088 -0.00025 -0.00064 -0.00016 -0.00055 -0.00025 -0.00064 0.00001 -0.00002 0.00078 0.00078 0.00079 0.00079 -0.00041 -0.00042 -0.00002 -0.00002 0.00039 0.00045 0.00003 0.00008 -0.00013 -0.00002 -0.00013 -0.00002 0.00012 -0.00007 0.00006 -0.00013 0.00027 0.00014 0.00016 0.00002 -0.00027 -0.00008 -0.00013 0.00006 -0.00011 -0.00014 -0.00025 -0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="101">3.25906 3.26771 3.00295 3.54515 1.86825 1.87599 2.64167 1.87975 2.42286 2.44992 2.36463 2.80564 2.68457 2.67360 2.65823 2.66434 2.06362 2.66748 2.06710 2.67564 2.82282 2.06543 1.69003 2.00953 1.68234 2.04219 1.92182 2.05322 1.99383 1.95635 1.91154 2.16165 2.07785 2.04366 2.16674 2.05913 2.05432 2.10965 2.04081 2.13239 2.11047 2.06768 2.10504 2.07912 2.09983 2.10422 2.09114 2.05714 2.13489 2.09889 2.10194 2.08235 2.14233 1.95442 2.18644 1.11286 -1.05407 3.05396 -3.01406 -0.87131 1.53433 -3.03121 0.19553 -1.29112 1.93563 1.10934 -1.94710 -0.00210 3.13917 -3.01736 0.15159 0.13065 -2.98359 0.11791 -3.05250 -3.10862 0.00415 3.06476 -0.08014 0.00275 3.14104 3.10923 -0.02677 -0.00462 -3.14062 -0.00910 3.13632 3.13587 -0.00190 -0.00181 -3.13809 3.13418 -0.00210 0.00858 -3.13680 -3.13857 -0.00076 -3.13654 0.00473 0.01051 -3.13141</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">0.000124 0.000027 0.004850 0.000828</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">-1.420052e-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="22">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="22">1 1 1 1 2 3 5 5 6 7 8 9 10 10 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="22">2 3 4 10 20 21 16 22 9 9 16 11 11 12 13 15 17 14 18 15 16 19</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="22">1.7244 1.729 1.5892 1.876 0.9886 0.9927 1.3979 0.9947 1.2821 1.2964 1.2513 1.4846 1.4206 1.4148 1.4067 1.4099 1.092 1.4115 1.0939 1.4159 1.4938 1.093</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="22">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">2 2 2 3 3 4 1 1 16 6 6 7 1 1 11 9 9 10 10 10 15 11 11 14 13 13 15 12 12 14 5 5 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">1 1 1 1 1 1 2 3 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="33">3 4 10 4 10 10 20 21 22 7 11 11 11 12 12 10 13 13 15 17 17 14 18 18 15 16 16 14 19 19 8 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="33">96.8142 115.1345 96.4157 117.0153 110.1343 117.6135 114.2386 112.1196 109.5257 123.8482 119.0547 117.0959 124.1431 117.9763 117.7075 120.8682 116.9385 122.1739 120.9185 118.4652 120.616 119.1253 120.3031 120.5708 119.814 117.8677 122.3175 120.2582 120.4361 119.3052 122.7479 111.9788 125.2733</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">3 4 10 2 4 10 2 2 3 3 4 4 22 22 6 6 7 7 1 1 12 12 1 1 11 11 9 9 10 10 10 10 17 17 11 11 18 18 13 13 16 16 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 1 1 1 1 1 1 1 5 5 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">2 2 2 3 3 3 10 10 10 10 10 10 16 16 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">20 20 20 21 21 21 11 12 11 12 11 12 8 14 10 13 10 13 9 13 9 13 15 17 15 17 14 18 14 18 14 19 14 19 15 16 15 16 12 19 12 19 5 8 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">63.5617 -60.5888 174.8027 -172.7193 -49.9619 87.8606 -173.6611 11.2401 -73.9665 110.9347 63.5747 -111.5242 -0.1211 179.8621 -172.9265 8.6409 7.4403 -170.9924 6.779 -174.8718 -178.11 0.2392 175.5752 -4.6176 0.1563 179.9634 178.1531 -1.533 -0.2574 -179.9436 -0.5286 179.7019 179.6685 -0.1011 -0.1195 -179.8072 179.5657 -0.122 0.5075 -179.7204 -179.8192 -0.0471 -179.7039 0.2788 0.6168</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.609368"
                                 y3="0.790699"
                                 z3="-0.207651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.668719"
                                 y3="2.436465"
                                 z3="0.056915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.288975"
                                 y3="0.424464"
                                 z3="1.257518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.237099"
                                 y3="0.322998"
                                 z3="-1.450157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.163449"
                                 y3="1.238104"
                                 z3="-0.06528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.726826"
                                 y3="-2.922579"
                                 z3="0.142932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.343428"
                                 y3="-1.477822"
                                 z3="0.165774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.085548"
                                 y3="-0.992707"
                                 z3="0.129066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.145151"
                                 y3="-1.789373"
                                 z3="0.112065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.745358"
                                 y3="0.631663"
                                 z3="-0.07673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.202532"
                                 y3="-0.654688"
                                 z3="0.025542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.077384"
                                 y3="1.742042"
                                 z3="-0.136917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.178162"
                                 y3="-0.860985"
                                 z3="0.058029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.012569"
                                 y3="0.269759"
                                 z3="-0.006741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.472773"
                                 y3="1.558768"
                                 z3="-0.100897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.480228"
                                 y3="0.047632"
                                 z3="0.030085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.337002"
                                 y3="2.75808"
                                 z3="-0.206685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.605126"
                                 y3="-1.871401"
                                 z3="0.13242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.144582"
                                 y3="2.425069"
                                 z3="-0.147676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.495485"
                                 y3="2.785516"
                                 z3="0.473858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.719208"
                                 y3="-0.47235"
                                 z3="1.354872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.153531"
                                 y3="1.107645"
                                 z3="-0.044441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H6NO7P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">241.05116099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6NO7P/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3,9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,11,10,16,9,5,8,6,7,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s6s7;s1;s9s10;s10;s11;s13;s12s14;s5s8s14;s12;s13;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9232156 0.3022941 0.2413633</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.15822 -0.12367 -0.07620 -0.02835 -0.01525 0.01587 0.02169 0.04609 0.06137 0.06631 0.09438 0.09988 0.10801 0.11598 0.12794 0.14015 0.14912 0.17084 0.17983 0.19114 0.20616 0.21848 0.22495 0.24454 0.24826 0.25866 0.26571 0.28507 0.28991 0.31159 0.32035 0.33984 0.34716 0.34928 0.35994 0.36349 0.38152 0.38705 0.40186 0.40748 0.42939 0.44264 0.45632 0.47101 0.49299 0.50504 0.51739 0.52030 0.55558 0.57359 0.57561 0.58605 0.58862 0.60003 0.61423 0.62927 0.63680 0.63928 0.65346 0.66174 0.67542 0.69756 0.70270 0.71814 0.73894 0.76513 0.77278 0.77929 0.79668 0.81122 0.81890 0.83214 0.83935 0.85494 0.86911 0.92299 0.92623 0.95156 0.95757 0.99186 1.02447 1.03102 1.06071 1.07831 1.12144 1.15387 1.25464 1.28276 1.33453 1.40133 1.43625 1.50566 1.54913 1.59409 1.70366 1.73275 1.82383 4.66178 4.69324 4.75248 6.31353 22.24543 22.45067 22.52876 22.55485 22.64245 22.67434 22.75708 31.30780 41.41710 41.43754 41.44860 41.49306 41.52315 41.55695 41.58696 166.69601</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             dictRef="g:orbitalcoeff"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.180553"
                                 y3="1.080973"
                                 z3="-0.043307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H6NO7P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">241.05116099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6NO7P/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3,9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,11,10,16,9,5,8,6,7,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s6s7;s1;s9s10;s10;s11;s13;s12s14;s5s8s14;s12;s13;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 1.724410 0.000000 1.728973 2.582720 0.000000 1.589213 2.797708 2.830392 0.000000 6.874532 6.933651 7.800299 7.772100 0.000000 4.519872 6.049691 4.849008 4.755908 6.369961 0.000000 2.706776 4.375096 2.761903 2.981785 7.192340 2.275097 0.000000 7.002991 7.601638 7.778390 7.739256 2.326444 4.959774 6.422223 0.000000 3.251463 4.780340 3.644147 3.653530 6.135846 1.282140 1.296373 5.177633 0.000000 1.876008 2.686255 2.956648 2.967957 5.060327 3.674161 2.808962 5.149596 2.527152 0.000000 2.920468 4.066679 3.694083 3.676885 4.827305 2.386822 2.374454 4.290253 1.484643 1.420607 0.000000 2.830437 2.786317 3.933598 3.945837 4.185625 4.812516 4.217458 4.889035 3.801339 1.414827 2.426708 0.000000 4.230400 5.131281 5.005513 4.974011 3.692944 2.753628 3.622247 2.885066 2.464808 2.474914 1.406709 2.828185 0.000000 4.722184 5.172036 5.627825 5.602946 2.397640 4.164548 4.796520 2.440475 3.766572 2.850362 2.429841 2.450398 1.411530 0.000000 4.161724 4.174556 5.179074 5.174927 2.775777 5.011435 5.030238 3.709568 4.283701 2.457508 2.800187 1.409876 2.446354 1.415929 0.000000 6.215427 6.606273 7.080039 7.047705 1.397924 5.049070 6.096305 1.251285 4.951072 4.343628 3.782639 3.834939 2.488979 1.493791 2.549073 0.000000 2.902083 2.199316 3.998529 4.029440 4.834002 5.780154 4.878790 5.852106 4.681683 2.160340 3.414185 1.092029 3.920184 3.443481 2.179102 4.724530 0.000000 5.093525 6.144210 5.740750 5.700924 4.063477 2.406604 3.939632 2.578468 2.658582 3.461329 2.174441 3.921999 1.093863 2.181636 3.442252 2.692884 5.013970 0.000000 5.006289 4.701314 6.022816 6.023539 2.413693 6.076688 6.103484 4.016523 5.376389 3.447869 3.893131 2.177979 3.432144 2.171272 1.092979 2.766839 2.519707 4.340714 0.000000 2.313148 0.988603 2.799278 3.078693 7.892232 6.802597 4.938592 8.588317 5.524018 3.620836 4.961277 3.768231 6.085451 6.159985 5.145991 7.592559 3.100599 7.077342 5.617521 0.000000 2.295058 3.496448 0.992682 3.025484 8.205345 4.395946 2.225646 7.903357 3.312985 3.373652 3.758626 4.550801 5.090831 5.928117 5.699003 7.344123 4.785655 5.666626 6.628926 3.709812 0.000000 7.843617 7.928233 8.745401 8.712606 0.994717 7.006391 8.020474 2.410003 6.906469 6.012437 5.673512 5.177850 4.441961 3.261400 3.768220 1.968037 5.823086 4.624680 3.371927 8.886114 9.116297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8311732 0.2957672 0.2317283</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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22.</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</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= 6328 NPrTT= 32738 LenC2= 5587 LenP2D= 18492.</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= 180 RedAO= T EigKep= 5.61D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22.</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">-1191.06070008830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.20521352639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.855486561911</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.19132079607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.986107269682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.59567167279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.404350876719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.55424081497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.041430857820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.68141095643</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127170141460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72381070025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042399743825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72477740287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000966702621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72520481031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000427407434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72521666586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011855553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72521950738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002841514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72525476570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035258321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72525432269</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000443009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72525491902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72525491066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72525505903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72525506325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72525506348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72525506356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.72525506353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1191.72525506</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.188607044495e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.349129962762e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.697959065274e+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=135772929.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117954 IEndB=      117954 NGot=   402653184 MDV=   269845036</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845036 LenY=   269812195</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=  16290 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">-1.26760393e+00 1.26107893e+00 9.11148049e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="22">15 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.068645335 0.037376953 0.076348835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001726645 0.035276297 0.003081415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032301099 -0.009778626 0.041791877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.061461269 -0.037571331 -0.116757022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010663794 0.027625682 -0.002320998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039083337 -0.093244298 0.002036829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.065196387 -0.000950759 0.001204257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023075626 -0.067098880 0.005982016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037016184 0.055163086 -0.003054184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029179459 -0.007171211 0.001406120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010182209 0.003712769 -0.002342252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011727197 0.019500430 -0.001624556</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001571344 -0.012009465 0.001072048</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005172966 -0.009185040 0.000254714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199658 0.014577051 -0.000649940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017911737 0.044356071 -0.003810321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001539958 -0.006317601 0.000501660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001113219 0.002972203 0.000095198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001151263 -0.003361518 0.000174892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003334627 -0.001001112 -0.002045679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007560460 0.009949095 -0.001565131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006252385 -0.002819795 0.000220223</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.116757022</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.031229057</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">-1191.77240658569</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244072338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034137692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77241666289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024060495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244434664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027683750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244587915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001532513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244623116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000352016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244628012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244628435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244628452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244628453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244628452</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">-1191.77244628</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.187134686387e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.273548048851e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.661092974406e+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=135772929.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      117954 IEndB=      117954 NGot=   402653184 MDV=   269845036</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269845036 LenY=   269812195</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=  16290 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="180">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="180">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="180">-76.522077 -18.843248 -18.836887 -18.835587 -18.807334 -18.803475 -18.798880 -18.755816 -14.245330 -10.073219 -10.017825 -9.990227 -9.981095 -9.973175 -9.968322 -9.964513 -6.491503 -4.708575 -4.707929 -4.706244 -1.146522 -1.049580 -0.993721 -0.985730 -0.969966 -0.944592 -0.889777 -0.856630 -0.782543 -0.756210 -0.682873 -0.664637 -0.609353 -0.593254 -0.570745 -0.538674 -0.508229 -0.502673 -0.490766 -0.483249 -0.476109 -0.463276 -0.438958 -0.437053 -0.435596 -0.415287 -0.389677 -0.384650 -0.382357 -0.363396 -0.356687 -0.334727 -0.310334 -0.307377 -0.302851 -0.299525 -0.294820 -0.289218 -0.285449 -0.274621 -0.267461 -0.249780 -0.248527 -0.172505 -0.135196 -0.084116 -0.054053 -0.047029 -0.015962 0.009866 0.026467 0.036076 0.051110 0.065812 0.084101 0.089634 0.097808 0.110707 0.125434 0.139014 0.146858 0.157573 0.171100 0.181918 0.208147 0.217561 0.224151 0.242848 0.258595 0.262960 0.277239 0.285627 0.290623 0.314792 0.327256 0.337936 0.342198 0.350420 0.355718 0.373255 0.379592 0.386613 0.392236 0.409747 0.422415 0.439464 0.463281 0.471177 0.482277 0.495167 0.512361 0.535838 0.560168 0.564113 0.568150 0.584439 0.594051 0.601646 0.622655 0.626347 0.632663 0.640608 0.642909 0.665577 0.676195 0.697205 0.718931 0.732203 0.752807 0.766138 0.767812 0.787667 0.801873 0.804801 0.809058 0.822019 0.836690 0.868765 0.917620 0.943198 0.950156 0.956159 0.981781 0.997454 1.017681 1.040306 1.075645 1.108475 1.152616 1.267893 1.276366 1.344189 1.364650 1.413465 1.457965 1.541564 1.561118 1.682805 1.688601 1.768631 4.632331 4.676538 4.707157 6.240713 22.231388 22.440665 22.518848 22.547930 22.627576 22.658969 22.731248 31.310862 41.384424 41.421180 41.428327 41.448622 41.504340 41.508725 41.542552 166.600771</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="180">106.133370 29.116071 29.116242 29.116417 29.117832 29.117614 29.116974 29.118612 22.046595 15.956501 15.953584 15.953435 15.953568 15.952641 15.953901 15.953974 15.609080 14.674906 14.674307 14.676510 2.501451 2.511817 2.730565 2.628944 2.847052 2.763104 2.839507 1.614453 1.828263 1.711968 1.997939 1.805601 2.103463 1.689813 2.065924 2.030762 1.878264 1.726746 1.705636 2.217213 1.932816 1.944659 2.212583 1.476041 1.476350 2.219118 1.719886 1.587952 1.767926 2.083139 2.049339 2.332794 2.238158 2.323051 2.258816 2.101525 1.698030 1.864430 2.120578 2.544131 2.471097 2.237449 2.396857 2.447125 1.865796 1.722899 3.213066 2.201985 2.483780 1.790599 2.518239 2.656390 2.020884 2.007446 2.279394 2.035104 2.141455 2.023594 2.199382 2.012226 2.129096 2.352560 2.040646 2.058723 1.688938 1.255687 1.794260 1.567309 1.411246 1.649506 1.578670 1.482859 2.345986 1.840571 2.257144 1.838760 1.650658 1.759203 2.297854 1.871135 2.390034 2.103692 1.885429 2.597821 2.375694 2.179922 1.968190 2.258579 2.464045 2.584572 2.215892 2.727418 2.682769 2.727645 2.896541 2.476565 2.456051 2.179711 2.640960 2.517486 2.368156 2.407050 2.566803 2.600363 2.569853 2.435925 2.619992 2.586964 2.624903 2.628126 2.499266 2.721590 2.637881 2.884992 2.587873 2.955118 2.815793 2.622535 2.882582 2.930194 2.940905 2.644241 2.866276 2.858646 2.870792 2.955740 3.064172 3.072484 2.992652 2.812265 2.800687 3.941628 4.710256 3.529687 4.473314 4.886377 4.844871 5.113583 5.158888 5.329580 11.483568 11.513146 11.505948 25.432305 57.410341 57.405944 57.408001 57.403205 57.395309 57.398748 57.384607 80.066987 105.856530 105.852031 105.853433 105.851918 105.845013 105.841591 105.838603 431.460989</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.187134686387D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3024.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T02:43:24.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">P O O O O O O O N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">1.332206 -0.726883 -0.695432 -0.564687 -0.443015 -0.135190 -0.219930 -0.202777 0.046766 -0.379699 0.426426 -0.199710 -0.481975 0.301146 -0.324395 0.125357 0.309143 0.319369 0.295077 0.408042 0.414049 0.396111</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-18.80347 -18.79888 -18.75582 -14.24533 -10.07322 -10.01783 -9.99023 -9.98110 -9.97318 -9.96832 -9.96451 -6.49150 -4.70857 -4.70793 -4.70624 -1.14652 -1.04958 -0.99372 -0.98573 -0.96997 -0.94459 -0.88978 -0.85663 -0.78254 -0.75621 -0.68287 -0.66464 -0.60935 -0.59325 -0.57074 -0.53867 -0.50823 -0.50267 -0.49077 -0.48325 -0.47611 -0.46328 -0.43896 -0.43705 -0.43560 -0.41529 -0.38968 -0.38465 -0.38236 -0.36340 -0.35669 -0.33473 -0.31033 -0.30738 -0.30285 -0.29953 -0.29482 -0.28922 -0.28545 -0.27462 -0.26746 -0.24978 -0.24853</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.17251 -0.13520 -0.08412 -0.05405 -0.04703 -0.01596 0.00987 0.02647 0.03608 0.05111 0.06581 0.08410 0.08963 0.09781 0.11071 0.12543 0.13901 0.14686 0.15757 0.17110 0.18192 0.20815 0.21756 0.22415 0.24285 0.25860 0.26296 0.27724 0.28563 0.29062 0.31479 0.32726 0.33794 0.34220 0.35042 0.35572 0.37325 0.37959 0.38661 0.39224 0.40975 0.42241 0.43946 0.46328 0.47118 0.48228 0.49517 0.51236 0.53584 0.56017 0.56411 0.56815 0.58444 0.59405 0.60165 0.62265 0.62635 0.63266 0.64061 0.64291 0.66558 0.67620 0.69720 0.71893 0.73220 0.75281 0.76614 0.76781 0.78767 0.80187 0.80480 0.80906 0.82202 0.83669 0.86876 0.91762 0.94320 0.95016 0.95616 0.98178 0.99745 1.01768 1.04031 1.07565 1.10847 1.15262 1.26789 1.27637 1.34419 1.36465 1.41347 1.45797 1.54156 1.56112 1.68280 1.68860 1.76863 4.63233 4.67654 4.70716 6.24071 22.23139 22.44066 22.51885 22.54793 22.62758 22.65897 22.73125 31.31086 41.38442 41.42118 41.42833 41.44862 41.50434 41.50872 41.54255 166.60077</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="180">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="180">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                               size="180">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="180">0.74225 1.22731 0.95413 1.02671 1.04780 0.23893 1.83135 1.82731 1.83027 0.16479 0.16647 0.16499 0.58455 0.52162 0.56647 0.34097 0.30297 0.19161 1.13232 0.85956 0.93213 0.95422 1.11157 1.02728 1.31117 0.42538 0.38525 0.57625 1.13240 0.85946 0.94021 0.95697 1.23455 1.09442 1.09986 0.50527 0.37789 0.45749 1.13275 0.85900 0.96959 1.00621 1.13713 1.16138 1.00507 0.44615 0.46750 0.37550 1.13235 0.85939 0.95259 0.89149 1.03422 1.14846 1.26582 0.25385 0.38033 0.51451 1.13278 0.85878 0.99553 0.93141 1.26615 0.98160 1.03333 0.37981 0.23030 0.35455 1.13273 0.85885 0.98618 0.93633 0.89165 1.34876 1.05577 0.18152 0.44443 0.38123 1.13255 0.85912 0.97857 0.85979 1.25802 1.09956 1.01105 0.39079 0.26560 0.36926 1.15965 0.83047 0.89373 0.65092 0.95769 0.98696 0.96679 0.09811 0.12764 0.30166 1.17437 0.81390 0.73300 0.69947 0.89888 0.91893 0.78096 0.03567 0.09649 0.23299 1.17438 0.81381 0.76379 0.40684 0.90166 0.82399 0.84804 -0.23926 -0.14307 0.21222 1.17440 0.81400 0.75853 0.56650 0.91856 0.96133 0.72832 -0.13715 0.17501 0.21082 1.17437 0.81388 0.75567 0.61014 0.91109 0.98158 0.72061 0.13104 0.18332 0.18565 1.17435 0.81394 0.75818 0.45003 0.89146 0.93244 0.78796 -0.07786 -0.26154 0.23327 1.17442 0.81393 0.75841 0.58762 0.93983 0.94659 0.70983 0.07016 0.12260 0.20333 1.17461 0.81387 0.80607 0.22605 0.90732 0.81046 0.73013 0.14087 0.09351 0.17164 0.50486 0.17012 0.49874 0.17341 0.50816 0.19916 0.46578 0.12270 0.46464 0.12470 0.46890 0.13360</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">P O O O O O O O N C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">1.269497 -0.715133 -0.658501 -0.560280 -0.433008 -0.164235 -0.217430 -0.224320 0.026369 -0.384649 0.437609 -0.170300 -0.467365 0.297761 -0.326721 0.125473 0.325018 0.327853 0.292678 0.411517 0.410666 0.397500</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.43904420e+00 1.64220332e+00 6.83656419e-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">-3.6577 4.1741 1.7377</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.8156</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-93.5566 -100.2428 -104.3823</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.3598 7.8799 -2.3070</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.8373 -0.8489 -4.9884 -3.3598 7.8799 -2.3070</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-148.2895 16.8014 5.0233 -1.6110 56.0698 28.4849 -44.5044 -25.0313 -1.3160 -7.0958</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3283.0225 -1339.9776 -260.9030 -241.5681 127.1089 13.3107 21.1306 16.7388 13.2760 -782.6990 -747.6715 -265.5328 -17.4629 -1.9965 -57.9162</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">-1191.7724463</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.24E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.803E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.3398862,-0.631155,-3.7087312,-2.4979014,5.8585095,-1.7151678</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6N1O7P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4390442 1.6422033 0.6836564</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="2.65981771"
                        y3="0.88501788"
                        z3="-0.15521154">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000046423 -0.000119794 -0.000234313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000048461 0.000074569 0.000021223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000044627 0.000005714 0.000109905</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000047476 0.000038968 0.000105965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002429 0.000006391 0.000006226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000005447 0.000023074 -0.000008318</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000081480 0.000011270 0.000015503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021172 -0.000035608 0.000001487</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000089755 -0.000076449 -0.000022464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000014928 0.000011271 0.000001169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000037349 0.000055602 0.000001331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000031476 -0.000009441 0.000012157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000053955 -0.000042624 -0.000003152</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000020632 0.000038754 0.000014575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000030403 -0.000019425 -0.000010866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000031813 0.000041038 0.000003031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009610 0.000004479 0.000002280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000015073 0.000006202 -0.000003142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000008424 0.000007712 0.000006636</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000012554 0.000010758 -0.000001830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003262 -0.000032279 -0.000023365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000531 -0.000000180 0.000005960</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="2.60093481"
                        y3="2.59671354"
                        z3="0.04533515"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.43575587"
                        y3="0.52889131"
                        z3="1.34826475"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.38488143"
                        y3="0.38491982"
                        z3="-1.47800505"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.20327157"
                        y3="1.26637083"
                        z3="-0.04674144"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.46776435"
                        y3="-3.06429688"
                        z3="0.00927246"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.31172474"
                        y3="-1.76187494"
                        z3="0.29135853"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.06643765"
                        y3="-1.0544527"
                        z3="0.03927308"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.03777151"
                        y3="-1.92034869"
                        z3="0.1110486"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81202561"
                        y3="0.59363089"
                        z3="-0.01321122"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20843781"
                        y3="-0.69168552"
                        z3="0.02884815"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.04238263"
                        y3="1.72073604"
                        z3="-0.05003819"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.18768425"
                        y3="-0.86394547"
                        z3="0.02956418"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.02048011"
                        y3="0.27513765"
                        z3="-0.00728338"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.44392644"
                        y3="1.56790856"
                        z3="-0.04168281"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.49866599"
                        y3="0.05987256"
                        z3="-0.00109363"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.4084849"
                        y3="2.71483269"
                        z3="-0.08195435"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.61987438"
                        y3="-1.86823387"
                        z3="0.06350553"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.09660155"
                        y3="2.44429519"
                        z3="-0.06543846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.48799733"
                        y3="3.03049442"
                        z3="0.09319031"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.69008011"
                        y3="-0.42795772"
                        z3="1.42020783"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.18055262"
                        y3="1.0809734"
                        z3="-0.04330748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">241.05116099999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6NO7P/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3,9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,11,10,16,9,5,8,6,7,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s6s7;s1;s9s10;s10;s11;s13;s12s14;s5s8s14;s12;s13;s15;s2;s3;s5;/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-KIMIK2074</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000279169</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">23-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">60</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6NO7P)]</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="2.65982"
                        y3="0.88502"
                        z3="-0.15521"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.60094"
                        y3="2.59671"
                        z3="0.04534"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.43576"
                        y3="0.52889"
                        z3="1.34827"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.38488"
                        y3="0.38492"
                        z3="-1.47801"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-4.20327"
                        y3="1.26637"
                        z3="-0.04674"/>
                  <atom elementType="O"
                        id="a6"
                        x3="0.46776"
                        y3="-3.0643"
                        z3="0.00927"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.31173"
                        y3="-1.76188"
                        z3="0.29136"/>
                  <atom elementType="O"
                        id="a8"
                        x3="-4.06644"
                        y3="-1.05445"
                        z3="0.03927"/>
                  <atom elementType="N"
                        id="a9"
                        x3="1.03777"
                        y3="-1.92035"
                        z3="0.11105"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.81203"
                        y3="0.59363"
                        z3="-0.01321"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.20844"
                        y3="-0.69169"
                        z3="0.02885"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.04238"
                        y3="1.72074"
                        z3="-0.05004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.18768"
                        y3="-0.86395"
                        z3="0.02956"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.02048"
                        y3="0.27514"
                        z3="-0.00728"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.44393"
                        y3="1.56791"
                        z3="-0.04168"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.49867"
                        y3="0.05987"
                        z3="-0.00109"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.40849"
                        y3="2.71483"
                        z3="-0.08195"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.61987"
                        y3="-1.86823"
                        z3="0.06351"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.0966"
                        y3="2.4443"
                        z3="-0.06544"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.4880"
                        y3="3.03049"
                        z3="0.09319"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.69008"
                        y3="-0.42796"
                        z3="1.42021"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.18055"
                        y3="1.08097"
                        z3="-0.04331"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
               </bondArray>
               <formula concise="C7H6NO7P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">241.05116099999987</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/C7H6NO7P/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3,9,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,11,10,16,9,5,8,6,7,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s6s7;s1;s9s10;s10;s11;s13;s12s14;s5s8s14;s12;s13;s15;s2;s3;s5;/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-17292.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=000279169-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">000279169</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">31 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">30.9737634 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="22">1 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="22">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000209 0.000061 0.025222 0.006824</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.344095e-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">1233.5478662833</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">180</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">22</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">22</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.659818"
                                 y3="0.885018"
                                 z3="-0.155212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.600935"
                                 y3="2.596714"
                                 z3="0.045335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.435756"
                                 y3="0.528891"
                                 z3="1.348265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.384881"
                                 y3="0.38492"
                                 z3="-1.478005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.203272"
                                 y3="1.266371"
                                 z3="-0.046741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="0.467764"
                                 y3="-3.064297"
                                 z3="0.009272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.311725"
                                 y3="-1.761875"
                                 z3="0.291359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.066438"
                                 y3="-1.054453"
                                 z3="0.039273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="1.037772"
                                 y3="-1.920349"
                                 z3="0.111049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.812026"
                                 y3="0.593631"
                                 z3="-0.013211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.208438"
                                 y3="-0.691686"
                                 z3="0.028848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.042383"
                                 y3="1.720736"
                                 z3="-0.050038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.187684"
                                 y3="-0.863945"
                                 z3="0.029564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.02048"
                                 y3="0.275138"
                                 z3="-0.007283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.443926"
                                 y3="1.567909"
                                 z3="-0.041683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.498666"
                                 y3="0.059873"
                                 z3="-0.001094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.408485"
                                 y3="2.714833"
                                 z3="-0.081954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.619874"
                                 y3="-1.868234"
                                 z3="0.063506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.096602"
                                 y3="2.444295"
                                 z3="-0.065438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.487997"
                                 y3="3.030494"
                                 z3="0.09319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.69008"
                                 y3="-0.427958"
                                 z3="1.420208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.180553"
                                 y3="1.080973"
                                 z3="-0.043307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H6NO7P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">241.05116099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6NO7P/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3,9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,11,10,16,9,5,8,6,7,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s6s7;s1;s9s10;s10;s11;s13;s12s14;s5s8s14;s12;s13;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="253">0.000000 1.724410 0.000000 1.728973 2.582720 0.000000 1.589212 2.797708 2.830392 0.000000 6.874533 6.933652 7.800299 7.772100 0.000000 4.519872 6.049691 4.849008 4.755908 6.369961 0.000000 2.706776 4.375096 2.761902 2.981785 7.192341 2.275097 0.000000 7.002992 7.601639 7.778390 7.739256 2.326445 4.959774 6.422224 0.000000 3.251463 4.780340 3.644147 3.653530 6.135847 1.282141 1.296373 5.177633 0.000000 1.876008 2.686255 2.956648 2.967956 5.060328 3.674161 2.808962 5.149597 2.527152 0.000000 2.920469 4.066680 3.694083 3.676884 4.827306 2.386821 2.374454 4.290253 1.484643 1.420608 0.000000 2.830437 2.786317 3.933598 3.945837 4.185625 4.812516 4.217458 4.889036 3.801340 1.414827 2.426708 0.000000 4.230400 5.131281 5.005513 4.974010 3.692945 2.753628 3.622248 2.885067 2.464809 2.474914 1.406709 2.828184 0.000000 4.722184 5.172036 5.627825 5.602946 2.397641 4.164548 4.796521 2.440476 3.766573 2.850362 2.429841 2.450398 1.411530 0.000000 4.161724 4.174555 5.179074 5.174926 2.775778 5.011436 5.030238 3.709569 4.283701 2.457508 2.800188 1.409875 2.446354 1.415929 0.000000 6.215428 6.606274 7.080039 7.047705 1.397924 5.049070 6.096305 1.251286 4.951073 4.343629 3.782639 3.834939 2.488979 1.493791 2.549074 0.000000 2.902084 2.199316 3.998530 4.029440 4.834003 5.780154 4.878791 5.852106 4.681684 2.160340 3.414186 1.092030 3.920184 3.443481 2.179101 4.724530 0.000000 5.093525 6.144210 5.740750 5.700924 4.063477 2.406604 3.939632 2.578469 2.658582 3.461330 2.174440 3.921999 1.093863 2.181637 3.442252 2.692885 5.013971 0.000000 5.006290 4.701314 6.022816 6.023539 2.413693 6.076688 6.103484 4.016523 5.376390 3.447869 3.893132 2.177979 3.432144 2.171271 1.092979 2.766838 2.519707 4.340715 0.000000 2.313147 0.988602 2.799278 3.078693 7.892232 6.802597 4.938592 8.588317 5.524017 3.620835 4.961277 3.768231 6.085450 6.159984 5.145990 7.592558 3.100599 7.077342 5.617521 0.000000 2.295059 3.496449 0.992681 3.025484 8.205346 4.395946 2.225645 7.903357 3.312984 3.373652 3.758626 4.550801 5.090831 5.928117 5.699002 7.344123 4.785655 5.666626 6.628927 3.709812 0.000000 7.843618 7.928233 8.745402 8.712606 0.994717 7.006391 8.020475 2.410003 6.906470 6.012438 5.673513 5.177850 4.441961 3.261400 3.768221 1.968037 5.823087 4.624680 3.371927 8.886114 9.116297 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6NO7P</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.431861"
                                 y3="-0.625691"
                                 z3="0.152051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.48365"
                                 y3="-2.329151"
                                 z3="-0.110881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.189761"
                                 y3="-0.16586"
                                 z3="-1.332366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.117758"
                                 y3="-0.129103"
                                 z3="1.496871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-4.392157"
                                 y3="-1.440515"
                                 z3="-0.015383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-0.00807"
                                 y3="3.178875"
                                 z3="0.116601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="1.916751"
                                 y3="2.008138"
                                 z3="-0.200428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.403977"
                                 y3="0.8859"
                                 z3="-0.016194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.634506"
                                 y3="2.078181"
                                 z3="-0.022878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.569813"
                                 y3="-0.447947"
                                 z3="0.008556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.114723"
                                 y3="0.796857"
                                 z3="0.009207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.210754"
                                 y3="-1.627928"
                                 z3="-0.001182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.518999"
                                 y3="0.879476"
                                 z3="0.00555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.27723"
                                 y3="-0.31107"
                                 z3="-0.00446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.619162"
                                 y3="-1.564755"
                                 z3="-0.013213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.766134"
                                 y3="-0.190604"
                                 z3="-0.012564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.302756"
                                 y3="-2.591689"
                                 z3="-0.002404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.014515"
                                 y3="1.854669"
                                 z3="0.00524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.214426"
                                 y3="-2.48133"
                                 z3="-0.025584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.396884"
                                 y3="-2.703325"
                                 z3="-0.168608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.382543"
                                 y3="0.807275"
                                 z3="-1.367853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.379288"
                                 y3="-1.317933"
                                 z3="-0.018521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                        </bondArray>
                        <formula concise="C7H6NO7P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">241.05116099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6NO7P/c9-7(10)4-1-2-6(16(13,14)15)5(3-4)8(11)12/h1-3,9,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,11,10,16,9,5,8,6,7,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s6s7;s1;s9s10;s10;s11;s13;s12s14;s5s8s14;s12;s13;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8311730 0.2957672 0.2317283</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= 6328 NPrTT= 32738 LenC2= 5587 LenP2D= 18492.</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= 180 RedAO= T EigKep= 5.61D-04 NBF= 180</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180</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= 173 173 173 173 173 MxSgAt= 22 MxSgA2= 22.</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">-1191.07445120842</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.11480562476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040354416343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1188.05976134536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.055044279396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.14275857947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.082997234108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.15994329700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017184717526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.66465092062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.504707623623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.64751640973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.017134510892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.64057377576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006942633966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.76942291588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128849140119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77185578687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002432870986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77224393623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000388149364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77235619454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112258308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77239642881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040234271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77241385973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017430925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77242011401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006254272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77242187604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001762035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244422370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022347659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244427351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244409652</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000176989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244435297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000256451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244445083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244445413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244445435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244445436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1191.77244445438</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1191.77244445</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.187134603594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.273547768770e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.661092854438e+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=135773221.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      118246 IEndB=      118246 NGot=   402653184 MDV=   269844744</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   269844744 LenY=   269811903</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=  16290 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=    22.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     23 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=1111111111111111111111</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= 402652780 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=135661802.</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= 16290 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 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 0 Test12= 1.07D-14 1.45D-09 XBig12= 5.83D+02 1.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 66 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 1 Test12= 1.07D-14 1.45D-09 XBig12= 6.47D+02 4.99D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 2 Test12= 1.07D-14 1.45D-09 XBig12= 1.84D+00 1.13D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 3 Test12= 1.07D-14 1.45D-09 XBig12= 2.73D-03 4.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">63 vectors produced by pass 4 Test12= 1.07D-14 1.45D-09 XBig12= 7.40D-07 6.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.07D-14 1.45D-09 XBig12= 5.29D-11 1.02D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.07D-14 1.45D-09 XBig12= 1.47D-14 1.92D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 349 with 69 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 138.20 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">199.368 -0.685 147.575 0.889 1.795 67.668</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">410.681 -25.819 358.031 6.124 15.182 137.031</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">PT1014.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-23T02:47:44.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-76.52208 -18.84325 -18.83690 -18.83559 -18.80734 -18.80346 -18.79888 -18.75582 -14.24533 -10.07322 -10.01782 -9.99022 -9.98109 -9.97317 -9.96832 -9.96451 -6.49150 -4.70857 -4.70793 -4.70624 -1.14653 -1.04958 -0.99372 -0.98573 -0.96997 -0.94459 -0.88978 -0.85663 -0.78254 -0.75621 -0.68287 -0.66464 -0.60935 -0.59325 -0.57075 -0.53868 -0.50823 -0.50268 -0.49077 -0.48325 -0.47611 -0.46328 -0.43896 -0.43705 -0.43560 -0.41529 -0.38968 -0.38465 -0.38236 -0.36340 -0.35669 -0.33473 -0.31033 -0.30738 -0.30285 -0.29952 -0.29482 -0.28922 -0.28545 -0.27462 -0.26746 -0.24978 -0.24853</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.17251 -0.13519 -0.08412 -0.05405 -0.04703 -0.01597 0.00986 0.02646 0.03608 0.05111 0.06581 0.08410 0.08963 0.09779 0.11071 0.12544 0.13901 0.14685 0.15756 0.17110 0.18192 0.20816 0.21758 0.22414 0.24285 0.25859 0.26292 0.27724 0.28563 0.29062 0.31478 0.32725 0.33789 0.34217 0.35041 0.35571 0.37324 0.37958 0.38661 0.39223 0.40974 0.42241 0.43946 0.46327 0.47120 0.48228 0.49516 0.51237 0.53585 0.56017 0.56411 0.56815 0.58443 0.59406 0.60164 0.62265 0.62634 0.63266 0.64061 0.64291 0.66558 0.67621 0.69721 0.71893 0.73220 0.75281 0.76613 0.76781 0.78767 0.80189 0.80481 0.80908 0.82201 0.83669 0.86878 0.91762 0.94320 0.95018 0.95615 0.98179 0.99745 1.01771 1.04030 1.07567 1.10850 1.15265 1.26792 1.27638 1.34416 1.36466 1.41346 1.45797 1.54156 1.56111 1.68280 1.68860 1.76864 4.63233 4.67655 4.70717 6.24072 22.23139 22.44067 22.51885 22.54793 22.62758 22.65897 22.73125 31.31086 41.38443 41.42117 41.42832 41.44862 41.50434 41.50872 41.54255 166.60077</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="22">P O O O O O O O N C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="22">1.269333 -0.715121 -0.658498 -0.560252 -0.432996 -0.164244 -0.217422 -0.224321 0.026401 -0.384472 0.437561 -0.170383 -0.467286 0.297696 -0.326721 0.125453 0.325070 0.327814 0.292693 0.411535 0.410665 0.397497</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 O O N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">1.269333 -0.303586 -0.247834 -0.560252 -0.035499 -0.164244 -0.217422 -0.224321 0.026401 -0.384472 0.437561 0.154687 -0.139472 0.297696 -0.034028 0.125453</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.32801645e+00 -1.70455195e+00 -7.52357863e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.99367570e+02 -6.84851601e-01 1.47575182e+02 8.88764045e-01 1.79509220e+00 6.76680765e+01</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">-6.0495 -3.6523 -0.0019 -0.0011 -0.0006 6.9722 38.6209 50.7405 60.0841</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="60">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="60">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="60">38.6048 50.7372 60.0836 99.6079 130.5516 152.2747 154.9008 190.3361 194.6909 201.7442 238.8036 285.0419 312.5194 317.1649 347.5679 371.2321 389.4500 422.8096 431.6917 468.5379 494.7392 511.1787 563.9993 607.1242 626.6386 659.0412 667.4870 688.5204 724.6240 742.4265 743.8861 754.1763 860.8430 889.0695 975.6446 1014.8434 1018.4398 1024.4765 1041.2484 1048.7181 1070.4802 1113.6370 1145.4507 1165.1080 1213.5006 1259.8408 1327.2438 1367.1214 1380.9220 1413.3139 1472.9850 1562.0091 1612.2017 1650.5784 3176.7628 3179.5093 3195.4723 3533.3021 3576.7620 3627.2076</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="60">10.2411 11.7639 9.0330 5.5230 8.7066 6.0017 7.9593 3.2614 2.3877 5.3622 8.4135 6.3760 4.2839 8.7758 8.9830 5.2300 2.9928 1.6080 4.0017 7.5977 7.3990 3.5588 5.0036 1.5156 4.7668 7.9036 4.4530 10.1754 10.7872 6.3361 9.3616 4.2797 8.2292 1.3895 1.4941 1.4107 1.4563 4.6519 3.4476 2.4766 1.5226 1.8932 2.2516 1.6181 9.0733 1.3952 2.4045 4.1197 12.3785 5.6572 2.9170 8.6078 6.9033 9.3754 1.0924 1.0900 1.0967 1.0644 1.0653 1.0662</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="60">0.0090 0.0178 0.0192 0.0323 0.0874 0.0820 0.1125 0.0696 0.0533 0.1286 0.2827 0.3052 0.2465 0.5201 0.6394 0.4247 0.2674 0.1694 0.4394 0.9827 1.0670 0.5479 0.9378 0.3291 1.1028 2.0225 1.1689 2.8421 3.3372 2.0577 3.0522 1.4342 3.5930 0.6471 0.8380 0.8560 0.8900 2.8766 2.2023 1.6048 1.0280 1.3834 1.7406 1.2941 7.8722 1.3047 2.4956 4.5365 13.9077 6.6578 3.7289 12.3739 10.5718 15.0491 6.4954 6.4924 6.5981 7.8292 8.0294 8.2646</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="60">0.9007 1.6476 0.1524 6.1008 0.7831 1.9701 6.8790 27.4041 38.0135 28.8740 0.4954 30.7097 20.1678 15.5124 21.7846 42.2997 18.6288 231.1641 7.7030 40.3638 4.2925 51.2729 32.5333 71.3483 22.5636 17.0152 71.7087 187.5966 172.6918 36.4080 28.4851 14.6114 10.1425 21.2845 19.0564 11.6158 59.8383 41.2451 311.0637 16.0565 204.5442 98.4703 31.2868 40.7968 181.7143 1.3471 80.2670 11.4594 110.4462 32.5787 17.6383 14.6291 27.9394 239.5743 12.8136 3.9911 2.9685 69.2355 70.8926 102.9183</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="22">15 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="3960">0.00 0.02 -0.01 0.02 -0.03 0.30 -0.04 -0.22 -0.11 0.00 0.29 -0.11 0.00 0.01 -0.16 0.06 -0.03 0.44 -0.04 0.00 -0.33 0.01 0.01 0.06 0.01 -0.01 0.06 0.00 -0.01 -0.02 0.00 -0.01 0.04 0.00 -0.01 -0.08 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 -0.01 -0.10 0.01 0.00 0.12 -0.01 0.00 -0.15 0.02 -0.03 0.40 -0.09 -0.22 -0.29 0.00 0.01 -0.17 -0.02 0.00 0.05 0.03 0.00 0.04 0.24 -0.01 0.18 -0.25 0.01 0.16 0.00 0.00 -0.16 0.00 0.01 -0.19 0.01 -0.01 -0.11 0.00 0.00 0.57 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 -0.11 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 0.15 0.00 0.00 -0.30 0.00 0.00 0.06 0.00 0.00 -0.26 0.03 0.01 0.10 0.19 0.00 0.18 0.00 0.00 0.01 -0.02 0.00 0.00 0.03 0.00 -0.03 0.19 0.01 0.11 -0.22 0.00 0.10 0.00 0.00 0.49 0.02 -0.02 0.19 -0.01 0.01 -0.10 0.00 0.00 -0.24 0.01 0.00 0.01 0.00 -0.01 -0.15 0.00 0.00 -0.08 0.00 0.00 -0.22 0.00 0.00 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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,13,14,11,10,16,9,5,8,6,7,2,3,4,1/E:(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1,15.1,16.4/rA:22P4OOO1OO1O1O1NC3C3C3C3C3C3C3HHHHHH/rB:s1;s1;s1;;;;;s6s7;s1;s9s10;s10;s11;s13;s12s14;s5s8s14;s12;s13;s15;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
