<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254377</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-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="2.9077"
                        y3="0.94328"
                        z3="0.4072"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.12269"
                        y3="-0.68864"
                        z3="0.30943"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.37742"
                        y3="1.51927"
                        z3="-1.07897"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.60678"
                        y3="1.51279"
                        z3="1.57554"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.62406"
                        y3="-1.40775"
                        z3="-0.9336"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.16025"
                        y3="1.5662"
                        z3="2.26359"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.06713"
                        y3="0.10082"
                        z3="0.80021"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.3334"
                        y3="0.34054"
                        z3="1.23699"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.06635"
                        y3="1.22698"
                        z3="0.24028"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.91172"
                        y3="-0.66494"
                        z3="-0.40411"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.38475"
                        y3="0.2549"
                        z3="0.57437"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.41708"
                        y3="-0.76663"
                        z3="-0.29053"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.21407"
                        y3="0.77788"
                        z3="1.35888"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.77914"
                        y3="-1.30154"
                        z3="-1.26426"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.72652"
                        y3="0.54163"
                        z3="0.69564"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.65082"
                        y3="-1.35409"
                        z3="-0.90205"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.77466"
                        y3="1.89952"
                        z3="-1.19714"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.15922"
                        y3="-1.00818"
                        z3="-1.14285"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.62071"
                        y3="-0.11013"
                        z3="-0.18825"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.48594"
                        y3="-2.61959"
                        z3="-0.96586"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.64913"
                        y3="0.67997"
                        z3="-1.42789"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.81615"
                        y3="-0.66326"
                        z3="1.3576"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.29804"
                        y3="0.81832"
                        z3="2.24942"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.83401"
                        y3="2.29899"
                        z3="0.4050"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.75806"
                        y3="1.02446"
                        z3="-0.80706"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.42149"
                        y3="-2.00801"
                        z3="-2.01442"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.09349"
                        y3="1.24509"
                        z3="1.44452"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.57005"
                        y3="-1.57348"
                        z3="-0.75859"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.80046"
                        y3="-0.71334"
                        z3="-1.79163"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.7395"
                        y3="2.56015"
                        z3="-2.08744"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.09204"
                        y3="2.4877"
                        z3="-0.31239"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.86388"
                        y3="-1.50121"
                        z3="-1.81481"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.68824"
                        y3="0.10323"
                        z3="-0.10967"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.10493"
                        y3="-3.31399"
                        z3="-1.72241"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.53672"
                        y3="-2.40018"
                        z3="-1.1906"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.47703"
                        y3="-3.13622"
                        z3="0.00586"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.65316"
                        y3="0.97231"
                        z3="-1.75831"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.77566"
                        y3="0.07251"
                        z3="-0.51968"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.22343"
                        y3="0.02225"
                        z3="-2.19692"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
               </bondArray>
               <formula concise="C14H18NO5P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.1272609999998</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/C14H18NO5P/c1-3-19-21(18,20-4-2)10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,14,15,8,9,10,11,12,13,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,21.4/rA:39P4OOO1O1O1NCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s8;;s10;s5s7s10;s6s7s11;s10;s11;s2;s3;s14;s15s18;s16;s17;s8;s8;s9;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/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-1682.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=000254377.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">000254377</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 3 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 4 9 16 17 12 13 8 12 13 9 22 23 24 25 11 12 14 13 15 18 26 19 27 20 28 29 21 30 31 19 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.6489 1.6617 1.4758 1.8705 1.4605 1.4529 1.2056 1.2012 1.4865 1.4369 1.4443 1.522 1.1204 1.1201 1.1092 1.1104 1.4238 1.5024 1.3775 1.5031 1.3774 1.4161 1.0908 1.4162 1.091 1.5176 1.1121 1.1065 1.5183 1.1092 1.1088 1.3895 1.0914 1.0915 1.0953 1.0967 1.1006 1.0967 1.0999 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">2 2 2 3 3 4 1 1 8 8 12 7 7 7 9 9 22 1 1 1 8 8 24 11 11 12 10 10 13 5 5 7 6 6 7 10 10 18 11 11 19 2 2 2 20 20 28 3 3 3 21 21 30 14 14 19 15 15 18 16 16 16 34 34 35 17 17 17 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 4 9 4 9 9 16 17 12 13 13 9 22 23 22 23 23 8 24 25 24 25 25 12 14 14 13 15 15 7 10 10 7 11 11 18 26 26 19 27 27 20 28 29 28 29 29 21 30 31 30 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">104.6654 111.5365 105.8522 116.128 98.3884 118.5818 117.2571 115.8057 123.3579 123.9813 112.5335 110.807 107.0441 107.737 112.6326 111.0206 107.3667 109.1043 109.8481 109.2577 111.3938 112.1945 104.9624 108.8008 121.2296 129.9696 108.9473 121.2392 129.8132 124.4539 130.5458 105.0002 124.2921 131.0206 104.6839 117.6719 121.4854 120.8427 117.6655 121.4867 120.8478 103.7112 107.2687 111.059 112.0688 112.0045 110.4497 110.857 100.9921 110.4388 112.0043 112.4884 109.4868 121.0946 118.8716 120.0338 121.0991 118.8585 120.0424 111.487 111.6564 110.4801 108.5767 108.0248 106.4155 111.0367 112.6046 111.368 106.898 107.6767 106.9861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 7 22 22 22 23 23 23 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 10 10 26 26 11 11 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 14 14 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">16 16 16 17 17 17 8 24 25 8 24 25 8 24 25 20 28 29 21 30 31 9 22 23 9 22 23 5 10 5 10 6 11 6 11 1 24 25 1 24 25 1 24 25 13 15 13 15 5 7 5 7 18 26 18 26 6 7 6 7 19 27 19 27 19 32 19 32 18 33 18 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">-44.9573 -171.3028 58.4027 -91.2235 32.2127 159.8714 51.6332 174.0072 -71.3555 159.566 -78.0599 36.5773 -74.4718 47.9023 162.5395 156.3331 -84.9265 35.8546 80.7878 -160.3667 -44.5788 73.3633 -49.8035 -165.0071 -102.2276 134.6056 19.402 1.9694 -177.9465 178.0119 -1.9041 -2.7965 177.8087 -178.8101 1.7951 -156.9791 81.5811 -35.7619 -37.1013 -158.5411 84.1159 83.3404 -38.0994 -155.4424 -0.1804 179.9962 179.7961 -0.0273 -178.6759 1.2329 1.3503 -178.7409 0.0721 -179.9101 -179.9569 0.0609 179.7248 -0.9379 -0.4717 178.8656 -0.0428 179.9445 -179.8254 0.1619 -0.0479 179.972 179.9344 -0.0457 0.0668 -179.9605 -179.9206 0.052 168.988 -69.3657 48.8557 53.6072 175.2535 -66.5252 -71.1755 50.4708 168.6921 166.1757 -73.9916 46.1878 54.2104 174.0431 -65.7775 -69.6178 50.2149 170.3942 -0.0219 -179.9942 179.9579 -0.0144</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">215</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 13861 NPrTT= 69872 LenC2= 11684 LenP2D= 36243.</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= 254 RedAO= T EigKep= 6.49D-04 NBF= 254</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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 11 out of a maximum of 215</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="111">0.00188 0.00300 0.00342 0.00529 0.00547 0.00688 0.00864 0.00995 0.01097 0.01293 0.01631 0.01716 0.01985 0.02046 0.02063 0.02128 0.02202 0.02224 0.02510 0.02591 0.03885 0.03985 0.04359 0.04770 0.05038 0.05228 0.05489 0.05612 0.05618 0.05682 0.05711 0.05779 0.05823 0.05890 0.07282 0.08064 0.09227 0.09704 0.10998 0.11796 0.11943 0.12793 0.13258 0.13442 0.14007 0.15757 0.15855 0.15999 0.16000 0.16000 0.16001 0.16004 0.16011 0.16103 0.16205 0.18625 0.21319 0.21834 0.21961 0.21997 0.22004 0.22300 0.22615 0.23506 0.23848 0.24521 0.24784 0.24999 0.25016 0.25084 0.25191 0.26349 0.30355 0.30612 0.30740 0.30853 0.31556 0.31592 0.31746 0.32524 0.32558 0.32681 0.32726 0.32840 0.33208 0.33641 0.33727 0.33950 0.34052 0.34148 0.34224 0.34493 0.34647 0.34662 0.34705 0.34741 0.35073 0.37207 0.37870 0.38793 0.39309 0.40239 0.40741 0.42503 0.43036 0.46116 0.47911 0.49051 0.65760 0.99298 1.03776</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.45304749D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00200467 0.00000232 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000155 0.00000066 0.00000066</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="205">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="205">3.29644 3.29500 3.00350 3.53126 2.83008 2.82369 2.37856 2.36936 2.77372 2.69010 2.70429 2.92272 2.08824 2.08450 2.08327 2.08321 2.67818 2.82924 2.65060 2.83260 2.65022 2.68280 2.06816 2.68313 2.06813 2.88419 2.09358 2.09172 2.89505 2.08331 2.09112 2.67942 2.06952 2.06950 2.09010 2.08494 2.08465 2.09075 2.08654 2.08651 1.85788 1.93477 1.83182 2.01794 1.73892 2.05963 2.09519 2.05267 2.15266 2.17528 1.95525 1.94017 1.89010 1.87760 1.92354 1.93386 1.89710 1.93967 1.87415 1.85964 1.94874 1.93699 1.90127 1.89189 2.11968 2.27161 1.89479 2.11974 2.26866 2.17407 2.26435 1.84476 2.17986 2.26525 1.83807 2.05142 2.10966 2.12211 2.05146 2.10860 2.12313 1.85090 1.90632 1.90321 1.94278 1.95043 1.90876 1.95095 1.80344 1.89686 1.95330 1.94284 1.91090 2.11209 2.08772 2.08337 2.11199 2.08779 2.08341 1.91804 1.93249 1.92894 1.89875 1.89293 1.89185 1.91505 1.93766 1.93528 1.88655 1.88932 1.89865 -0.81020 -3.01817 1.02305 -1.64769 0.50935 2.73575 1.02049 -3.12674 -1.09172 2.94099 -1.20624 0.82878 -1.14401 0.99194 3.02696 2.95392 -1.23389 0.85113 1.43115 -2.74868 -0.72005 1.31884 -0.79668 -2.84421 -1.82536 2.34231 0.29478 -0.01196 3.13243 3.13195 -0.00684 0.00430 -3.13335 -3.13964 0.00589 -2.90088 1.29014 -0.83476 -0.80509 -2.89724 1.26104 1.29538 -0.79677 -2.92168 -0.00159 -3.14062 3.13917 0.00014 -3.13354 0.00505 0.00897 -3.13562 -0.00031 -3.14073 3.14026 -0.00017 -3.13985 -0.00246 -0.00111 3.13628 -0.00006 3.14056 -3.13849 0.00213 0.00040 -3.14087 3.14082 -0.00045 0.00016 3.14124 -3.14045 0.00063 3.12370 -1.06142 1.03512 1.05225 -3.13288 -1.03633 -1.08762 1.01044 3.10698 3.06677 -1.13218 0.98059 1.05328 3.13751 -1.03290 -1.09149 0.99274 3.10552 -0.00034 -3.14142 3.14093 -0.00015</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="205">-0.00019 -0.00003 0.00030 0.00000 -0.00010 -0.00011 0.00006 -0.00002 0.00006 -0.00004 0.00003 -0.00001 0.00003 0.00001 -0.00002 0.00003 0.00005 -0.00003 -0.00003 -0.00005 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00003 -0.00003 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00005 -0.00001 0.00002 -0.00001 -0.00004 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00004 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="205">-0.00015 0.00000 0.00048 0.00016 -0.00025 -0.00026 0.00017 0.00013 0.00004 -0.00016 -0.00003 0.00009 0.00022 0.00004 -0.00006 0.00009 0.00007 -0.00015 -0.00004 -0.00017 -0.00001 -0.00017 -0.00005 -0.00018 -0.00005 -0.00008 0.00014 -0.00004 0.00003 0.00015 0.00000 -0.00004 -0.00003 -0.00002 -0.00003 -0.00014 -0.00009 -0.00013 -0.00010 -0.00007 0.00003 -0.00006 0.00015 0.00023 -0.00015 -0.00018 -0.00025 -0.00024 0.00008 0.00003 -0.00011 -0.00011 -0.00012 -0.00001 -0.00009 0.00016 0.00016 -0.00011 0.00019 0.00003 0.00026 -0.00043 0.00008 -0.00005 0.00000 0.00005 -0.00006 -0.00002 0.00008 0.00001 -0.00014 0.00012 -0.00009 -0.00002 0.00011 -0.00005 -0.00009 0.00014 -0.00004 -0.00008 0.00012 -0.00022 0.00017 0.00012 -0.00004 0.00000 -0.00003 -0.00011 0.00006 0.00011 0.00002 -0.00008 0.00001 0.00005 0.00011 -0.00016 0.00005 0.00011 -0.00016 0.00011 0.00006 -0.00007 0.00000 -0.00008 -0.00002 0.00016 0.00004 -0.00026 0.00014 -0.00009 0.00001 0.00028 0.00002 0.00018 0.00000 0.00010 -0.00012 0.00077 0.00115 0.00134 0.00080 0.00117 0.00137 0.00086 0.00123 0.00142 0.00179 0.00171 0.00185 -0.00056 -0.00055 -0.00046 -0.00088 -0.00063 -0.00075 -0.00177 -0.00152 -0.00163 0.00004 -0.00056 0.00083 0.00023 0.00087 0.00048 0.00007 -0.00032 -0.00018 -0.00052 -0.00049 -0.00046 -0.00080 -0.00077 -0.00021 -0.00055 -0.00052 -0.00015 -0.00012 -0.00011 -0.00007 -0.00068 -0.00004 -0.00073 -0.00009 0.00003 0.00004 0.00009 0.00009 -0.00013 0.00028 -0.00017 0.00024 0.00005 0.00011 0.00010 0.00016 0.00002 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00006 -0.00007 -0.00043 -0.00032 -0.00036 -0.00049 -0.00038 -0.00041 -0.00042 -0.00031 -0.00035 -0.00047 -0.00017 -0.00030 -0.00049 -0.00018 -0.00032 -0.00046 -0.00015 -0.00029 -0.00005 -0.00003 -0.00006 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="205">-0.00036 -0.00010 0.00009 -0.00013 -0.00012 -0.00012 -0.00001 -0.00008 0.00018 -0.00004 0.00014 -0.00010 -0.00009 -0.00001 -0.00002 -0.00001 0.00008 0.00002 0.00000 -0.00003 0.00000 0.00004 0.00003 0.00005 0.00003 0.00013 -0.00005 -0.00005 0.00010 -0.00009 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00006 0.00008 0.00000 0.00003 0.00008 0.00009 -0.00006 0.00002 -0.00002 0.00005 -0.00005 0.00030 0.00017 0.00001 -0.00002 0.00001 -0.00012 0.00012 -0.00003 -0.00008 0.00017 -0.00006 -0.00008 -0.00001 0.00012 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00004 -0.00005 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00007 0.00005 0.00002 -0.00005 0.00003 0.00007 0.00003 0.00005 -0.00014 0.00008 -0.00008 0.00022 -0.00011 0.00018 -0.00030 0.00012 -0.00013 -0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00005 0.00023 -0.00002 -0.00005 -0.00002 -0.00005 -0.00010 0.00013 0.00000 0.00001 -0.00006 -0.00002 -0.00007 -0.00004 -0.00003 0.00005 0.00025 0.00023 0.00019 0.00071 0.00063 0.00066 0.00083 0.00074 0.00078 0.00081 0.00072 0.00076 0.00058 0.00047 0.00041 0.00009 -0.00021 -0.00034 -0.00191 -0.00183 -0.00180 -0.00214 -0.00205 -0.00202 0.00001 -0.00005 0.00021 0.00015 0.00017 -0.00003 -0.00004 -0.00024 0.00045 0.00053 0.00056 0.00048 0.00056 0.00059 0.00046 0.00054 0.00057 -0.00015 -0.00013 -0.00005 -0.00003 -0.00006 0.00000 -0.00016 -0.00010 -0.00001 -0.00010 0.00010 0.00002 0.00002 0.00023 -0.00001 0.00021 0.00007 -0.00009 0.00010 -0.00006 0.00002 -0.00004 0.00011 0.00005 -0.00007 -0.00007 0.00009 0.00009 -0.00050 -0.00039 -0.00055 -0.00050 -0.00039 -0.00055 -0.00035 -0.00024 -0.00040 -0.00045 -0.00044 -0.00052 -0.00027 -0.00026 -0.00033 0.00003 0.00004 -0.00004 0.00002 0.00003 0.00008 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="205">-0.00051 -0.00010 0.00057 0.00003 -0.00037 -0.00038 0.00016 0.00005 0.00022 -0.00020 0.00010 -0.00001 0.00013 0.00003 -0.00008 0.00008 0.00015 -0.00013 -0.00004 -0.00020 -0.00001 -0.00012 -0.00003 -0.00013 -0.00002 0.00005 0.00009 -0.00008 0.00013 0.00006 0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00009 -0.00001 -0.00013 -0.00007 0.00001 0.00012 -0.00012 0.00017 0.00020 -0.00011 -0.00023 0.00005 -0.00008 0.00009 0.00001 -0.00010 -0.00022 0.00000 -0.00004 -0.00016 0.00033 0.00010 -0.00019 0.00018 0.00015 0.00023 -0.00041 0.00006 -0.00005 0.00000 0.00005 -0.00006 -0.00005 0.00010 0.00005 -0.00018 0.00013 -0.00010 0.00002 0.00009 -0.00002 -0.00016 0.00018 -0.00001 -0.00013 0.00015 -0.00015 0.00020 0.00017 -0.00018 0.00009 -0.00012 0.00011 -0.00005 0.00030 -0.00028 0.00004 -0.00012 0.00003 0.00018 -0.00021 0.00005 0.00016 -0.00021 0.00034 0.00005 -0.00012 -0.00002 -0.00013 -0.00012 0.00029 0.00004 -0.00025 0.00009 -0.00011 -0.00006 0.00024 -0.00001 0.00023 0.00025 0.00032 0.00007 0.00149 0.00177 0.00201 0.00163 0.00191 0.00214 0.00166 0.00195 0.00218 0.00237 0.00218 0.00226 -0.00046 -0.00077 -0.00080 -0.00280 -0.00246 -0.00255 -0.00391 -0.00357 -0.00366 0.00005 -0.00061 0.00103 0.00038 0.00104 0.00045 0.00004 -0.00055 0.00027 0.00001 0.00007 0.00002 -0.00023 -0.00018 0.00025 -0.00001 0.00005 -0.00030 -0.00024 -0.00016 -0.00011 -0.00074 -0.00003 -0.00089 -0.00018 0.00002 -0.00006 0.00019 0.00011 -0.00012 0.00052 -0.00018 0.00045 0.00012 0.00003 0.00019 0.00010 0.00004 0.00000 0.00012 0.00008 -0.00006 -0.00008 0.00004 0.00001 -0.00093 -0.00071 -0.00091 -0.00099 -0.00076 -0.00097 -0.00077 -0.00055 -0.00075 -0.00092 -0.00061 -0.00082 -0.00076 -0.00044 -0.00065 -0.00043 -0.00011 -0.00033 -0.00002 0.00000 0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="205">3.29593 3.29490 3.00407 3.53130 2.82971 2.82331 2.37872 2.36941 2.77394 2.68990 2.70439 2.92271 2.08836 2.08453 2.08318 2.08329 2.67833 2.82912 2.65056 2.83240 2.65021 2.68268 2.06814 2.68299 2.06811 2.88424 2.09367 2.09164 2.89518 2.08337 2.09113 2.67939 2.06951 2.06949 2.09005 2.08485 2.08464 2.09062 2.08647 2.08652 1.85800 1.93466 1.83199 2.01814 1.73881 2.05940 2.09524 2.05260 2.15275 2.17529 1.95514 1.93995 1.89010 1.87755 1.92338 1.93419 1.89719 1.93948 1.87433 1.85979 1.94897 1.93658 1.90133 1.89184 2.11969 2.27166 1.89473 2.11969 2.26876 2.17412 2.26417 1.84489 2.17976 2.26527 1.83815 2.05139 2.10950 2.12229 2.05145 2.10847 2.12327 1.85075 1.90652 1.90338 1.94260 1.95052 1.90864 1.95106 1.80339 1.89716 1.95302 1.94289 1.91078 2.11212 2.08790 2.08317 2.11203 2.08795 2.08320 1.91838 1.93254 1.92882 1.89873 1.89280 1.89172 1.91534 1.93770 1.93504 1.88663 1.88921 1.89859 -0.80996 -3.01819 1.02328 -1.64744 0.50967 2.73582 1.02198 -3.12496 -1.08971 2.94262 -1.20433 0.83092 -1.14235 0.99389 3.02914 2.95629 -1.23172 0.85339 1.43069 -2.74945 -0.72085 1.31604 -0.79913 -2.84675 -1.82927 2.33874 0.29112 -0.01191 3.13183 3.13298 -0.00647 0.00534 -3.13291 -3.13960 0.00533 -2.90061 1.29016 -0.83469 -0.80506 -2.89748 1.26086 1.29564 -0.79678 -2.92163 -0.00189 -3.14086 3.13901 0.00004 -3.13428 0.00501 0.00809 -3.13581 -0.00028 -3.14079 3.14045 -0.00006 -3.13996 -0.00194 -0.00129 3.13674 0.00006 3.14059 -3.13829 0.00223 0.00044 -3.14087 3.14094 -0.00037 0.00010 3.14116 -3.14042 0.00064 3.12277 -1.06213 1.03421 1.05126 -3.13364 -1.03730 -1.08839 1.00990 3.10623 3.06584 -1.13279 0.97977 1.05252 3.13707 -1.03355 -1.09192 0.99263 3.10519 -0.00036 -3.14142 3.14095 -0.00011</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">0.000304 0.000032 0.007207 0.002005</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">-4.371726e-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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 1 1 2 3 5 6 7 7 7 8 8 8 9 9 10 10 10 11 11 14 14 15 15 16 16 16 17 17 17 18 18 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 3 4 9 16 17 12 13 8 12 13 9 22 23 24 25 11 12 14 13 15 18 26 19 27 20 28 29 21 30 31 19 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.7444 1.7436 1.5894 1.8687 1.4976 1.4942 1.2587 1.2538 1.4678 1.4235 1.431 1.5466 1.105 1.1031 1.1024 1.1024 1.4172 1.4972 1.4026 1.4989 1.4024 1.4197 1.0944 1.4198 1.0944 1.5262 1.1079 1.1069 1.532 1.1024 1.1066 1.4179 1.0951 1.0951 1.106 1.1033 1.1031 1.1064 1.1041 1.1041</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="71">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">2 2 2 3 3 4 1 1 8 8 12 7 7 7 9 9 22 1 1 1 8 8 24 11 11 12 10 10 13 5 5 7 6 6 7 10 10 18 11 11 19 2 2 2 20 20 28 3 3 3 21 21 30 14 14 19 15 15 18 16 16 16 34 34 35 17 17 17 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 1 2 3 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">3 4 9 4 9 9 16 17 12 13 13 9 22 23 22 23 23 8 24 25 24 25 25 12 14 14 13 15 15 7 10 10 7 11 11 18 26 26 19 27 27 20 28 29 28 29 29 21 30 31 30 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="71">106.4489 110.8544 104.9557 115.6194 99.6327 118.0084 120.0455 117.6095 123.3383 124.6342 112.0274 111.1635 108.2945 107.5783 110.2109 110.8022 108.6956 111.135 107.3808 106.5497 111.6544 110.9814 108.9349 108.3975 121.4488 130.1537 108.5633 121.452 129.9845 124.565 129.7377 105.6971 124.897 129.7892 105.3134 117.5376 120.8744 121.5879 117.54 120.8138 121.6462 106.0489 109.2242 109.0457 111.3128 111.7516 109.3637 111.7811 103.3293 108.6822 111.9158 111.3167 109.4867 121.0137 119.6177 119.3685 121.0078 119.6216 119.3706 109.8956 110.7235 110.5203 108.7905 108.4569 108.3948 109.7241 111.02 110.8836 108.0913 108.2501 108.7845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="93">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">3 4 9 2 4 9 2 2 2 3 3 3 4 4 4 1 1 1 1 1 1 12 12 12 13 13 13 8 8 13 13 8 8 12 12 7 7 7 22 22 22 23 23 23 12 12 14 14 11 11 14 14 11 11 12 12 10 10 15 15 10 10 13 13 10 10 26 26 11 11 27 27 2 2 2 28 28 28 29 29 29 3 3 3 30 30 30 31 31 31 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">2 2 2 3 3 3 9 9 9 9 9 9 9 9 9 16 16 16 17 17 17 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="93">16 16 16 17 17 17 8 24 25 8 24 25 8 24 25 20 28 29 21 30 31 9 22 23 9 22 23 5 10 5 10 6 11 6 11 1 24 25 1 24 25 1 24 25 13 15 13 15 5 7 5 7 18 26 18 26 6 7 6 7 19 27 19 27 19 32 19 32 18 33 18 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 33 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="93">-46.4213 -172.9285 58.6164 -94.4059 29.1836 156.7471 58.47 -179.1488 -62.5509 168.5064 -69.1124 47.4855 -65.547 56.8342 173.4322 169.247 -70.6969 48.7661 81.9987 -157.4878 -41.2559 75.5639 -45.6461 -162.961 -104.5854 134.2045 16.8897 -0.6852 179.4753 179.4473 -0.3922 0.2465 -179.528 -179.8881 0.3374 -166.2083 73.9199 -47.828 -46.128 -165.9999 72.2523 74.2201 -45.6518 -167.3996 -0.0911 -179.9444 179.8615 0.0082 -179.5389 0.2893 0.5141 -179.6578 -0.0175 -179.9507 179.9236 -0.0095 -179.9001 -0.1408 -0.0635 179.6958 -0.0036 179.9407 -179.822 0.1223 0.0229 -179.9586 179.9556 -0.026 0.0091 179.9799 -179.9347 0.0361 178.9748 -60.815 59.308 60.2893 -179.5005 -59.3775 -62.3161 57.894 178.0171 175.7129 -64.8694 56.1836 60.3485 179.7662 -59.1808 -62.5377 56.88 177.933 -0.0193 -179.9902 179.9623</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.907702"
                                 y3="0.943282"
                                 z3="0.407203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.122687"
                                 y3="-0.688639"
                                 z3="0.309432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.377421"
                                 y3="1.519273"
                                 z3="-1.078973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.606782"
                                 y3="1.51279"
                                 z3="1.575536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.624058"
                                 y3="-1.407754"
                                 z3="-0.933601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.16025"
                                 y3="1.566199"
                                 z3="2.263593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.067127"
                                 y3="0.100818"
                                 z3="0.800207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.333398"
                                 y3="0.340541"
                                 z3="1.236994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.066351"
                                 y3="1.226983"
                                 z3="0.240282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.911719"
                                 y3="-0.664939"
                                 z3="-0.404112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.384748"
                                 y3="0.254897"
                                 z3="0.574373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.417083"
                                 y3="-0.766631"
                                 z3="-0.290525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.214072"
                                 y3="0.777883"
                                 z3="1.358882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.779144"
                                 y3="-1.301536"
                                 z3="-1.264265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.726521"
                                 y3="0.541632"
                                 z3="0.695641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.650819"
                                 y3="-1.354094"
                                 z3="-0.902054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.774664"
                                 y3="1.899515"
                                 z3="-1.19714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.159224"
                                 y3="-1.008184"
                                 z3="-1.142854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.620713"
                                 y3="-0.110132"
                                 z3="-0.188252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.485939"
                                 y3="-2.619587"
                                 z3="-0.965859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.649126"
                                 y3="0.679967"
                                 z3="-1.42789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.816151"
                                 y3="-0.663263"
                                 z3="1.3576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.298042"
                                 y3="0.818323"
                                 z3="2.24942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.834014"
                                 y3="2.298991"
                                 z3="0.404998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.758055"
                                 y3="1.024458"
                                 z3="-0.80706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.421488"
                                 y3="-2.008008"
                                 z3="-2.01442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.093493"
                                 y3="1.245088"
                                 z3="1.444522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.570052"
                                 y3="-1.573481"
                                 z3="-0.758592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.800464"
                                 y3="-0.713338"
                                 z3="-1.791628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.739501"
                                 y3="2.560148"
                                 z3="-2.087438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.092045"
                                 y3="2.4877"
                                 z3="-0.312387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.863876"
                                 y3="-1.501211"
                                 z3="-1.814806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.688238"
                                 y3="0.103234"
                                 z3="-0.109673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.104934"
                                 y3="-3.313989"
                                 z3="-1.722405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.536716"
                                 y3="-2.400176"
                                 z3="-1.190597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.477031"
                                 y3="-3.136221"
                                 z3="0.00586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.653164"
                                 y3="0.972306"
                                 z3="-1.758314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.775662"
                                 y3="0.072505"
                                 z3="-0.519679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.223433"
                                 y3="0.02225"
                                 z3="-2.196923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                        </bondArray>
                        <formula concise="C14H18NO5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.1272609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18NO5P/c1-3-19-21(18,20-4-2)10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,14,15,8,9,10,11,12,13,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,21.4/rA:39P4OOO1O1O1NCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s8;;s10;s5s7s10;s6s7s11;s10;s11;s2;s3;s14;s15s18;s16;s17;s8;s8;s9;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.648922 0.000000 1.661662 2.620579 0.000000 1.475823 2.585277 2.664407 0.000000 4.449545 4.012525 4.959885 5.720608 0.000000 5.433079 6.067327 6.468443 5.808178 4.628859 0.000000 4.082091 4.291695 5.029646 4.943706 2.340553 2.341743 0.000000 2.771081 3.114437 4.002398 3.493397 2.946988 2.962165 1.486513 0.000000 1.870541 2.811211 2.677109 2.884160 3.343250 3.823586 2.476589 1.521984 0.000000 6.091820 6.076493 6.691749 7.152088 2.462829 3.557996 2.332228 3.772930 4.451927 0.000000 6.332199 6.580818 7.075248 7.173989 3.558062 2.464218 2.333690 3.777699 4.568244 1.423828 0.000000 4.702594 4.579906 5.369756 5.823844 1.205601 3.538066 1.436883 2.573583 3.228575 1.502391 2.379763 0.000000 5.212065 5.633208 6.144721 5.871062 3.544098 1.201183 1.444305 2.587611 3.494872 2.382560 1.503147 2.396092 0.000000 7.248926 7.105451 7.694655 8.398619 3.174144 4.826024 3.685604 5.085835 5.668853 1.377514 2.441029 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6448947 0.1331512 0.1200207</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                               formalCharge="0"
                               id="mol.l202.orient"
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                           </atom>
                        </atomArray>
                        <bondArray>
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                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
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                           <bond atomRefs2="a7 a12" order="S"/>
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                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
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                           <bond atomRefs2="a14 a26" order="S"/>
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                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
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                           <bond atomRefs2="a20 a35" order="S"/>
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                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H18NO5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.1272609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18NO5P/c1-3-19-21(18,20-4-2)10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,14,15,8,9,10,11,12,13,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,21.4/rA:39P4OOO1O1O1NCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s8;;s10;s5s7s10;s6s7s11;s10;s11;s2;s3;s14;s15s18;s16;s17;s8;s8;s9;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.744400 0.000000 1.743641 2.793876 0.000000 1.589382 2.746465 2.821880 0.000000 4.635613 4.278823 5.329657 5.917781 0.000000 5.410803 6.216268 6.525867 5.655656 4.708063 0.000000 4.136398 4.485424 5.204627 4.953209 2.375676 2.381794 0.000000 2.822794 3.263873 4.157481 3.527081 2.950448 2.987944 1.467790 0.000000 1.868664 2.866584 2.760908 2.967742 3.369400 3.882520 2.487099 1.546635 0.000000 6.199931 6.320149 6.961917 7.211533 2.497031 3.591420 2.328354 3.749737 4.479583 0.000000 6.384580 6.786220 7.259768 7.146547 3.592498 2.494869 2.329753 3.757931 4.601040 1.417234 0.000000 4.830590 4.831468 5.662979 5.924291 1.258678 3.564759 1.423541 2.545099 3.244568 1.497171 2.364194 0.000000 5.218181 5.792565 6.258182 5.792266 3.568785 1.253811 1.431047 2.567071 3.519193 2.368117 1.498946 2.366946 0.000000 7.400554 7.383398 8.022865 8.511791 3.207993 4.882211 3.705671 5.084793 5.716793 1.402637 2.459721 2.630062 3.707925 0.000000 7.712900 8.180960 8.542508 8.399439 4.883614 3.204445 3.707246 5.096858 5.909452 2.459584 1.402435 3.704221 2.629695 2.880810 0.000000 2.811015 1.497613 3.227409 4.131838 3.697813 6.774422 4.684158 3.827725 3.370722 6.052043 6.805373 4.580398 6.096487 6.895117 8.199289 0.000000 2.772714 3.671220 1.494235 3.201418 6.788000 7.763314 6.620190 5.474492 4.145576 8.447005 8.693883 7.142551 7.622738 9.516851 9.958389 4.227612 0.000000 8.576556 8.686489 9.203773 9.593384 4.596312 5.270095 4.685547 6.138172 6.813469 2.413327 2.798864 3.862944 4.276896 1.419677 2.469936 8.275972 10.690457 0.000000 8.711020 9.031414 9.431158 9.544601 5.272577 4.593139 4.686245 6.143187 6.893947 2.798863 2.413331 4.274552 3.863828 2.469859 1.419849 8.842060 10.886635 1.417888 0.000000 4.072339 2.415799 4.549392 5.123923 4.568688 7.920896 5.796377 4.976435 4.792096 7.005614 7.853371 5.570640 7.216358 7.726092 9.235510 1.526248 5.281172 9.130442 9.796315 0.000000 3.469956 3.656589 2.505711 3.898894 7.238998 8.814671 7.424628 6.227914 5.065445 9.200605 9.603501 7.801042 8.574905 10.203727 10.932186 4.040836 1.531995 11.470120 11.795875 4.694082 0.000000 2.894708 2.711499 4.352658 3.640245 2.778867 3.856833 2.096144 1.105047 2.189548 4.090671 4.345828 2.741363 3.334093 5.313875 5.710543 3.226680 5.617725 6.476120 6.640329 4.141740 6.107422 0.000000 3.153900 3.814718 4.630864 3.341052 3.981170 2.577129 2.085453 1.103068 2.195590 4.381560 4.052436 3.403662 2.637597 5.768826 5.256849 4.665994 5.789819 6.668742 6.457177 5.741667 6.618798 1.794249 0.000000 2.436799 3.808631 2.995199 3.182749 4.161256 3.632606 2.883322 2.205845 1.102418 4.787369 4.653628 3.801699 3.516100 6.042930 5.826555 4.382252 4.244238 6.985400 6.894356 5.836402 5.419261 3.104890 2.477080 0.000000 2.425020 3.040887 2.781994 3.822463 2.791043 4.456620 2.673670 2.197346 1.102386 4.184425 4.596094 2.929391 3.825694 5.254332 5.912183 3.025265 4.273016 6.434776 6.709866 4.503441 5.090545 2.623170 3.104471 1.794237 0.000000 7.560883 7.347596 8.079975 8.794385 3.069702 5.768239 4.242935 5.481872 6.005263 2.177301 3.453322 2.936848 4.542816 1.094426 3.975195 6.653559 9.563672 2.200217 3.468294 7.359299 10.119683 5.550666 6.297467 6.459756 5.390896 0.000000 8.090656 8.707255 8.967624 8.601167 5.768535 3.064388 4.244489 5.500604 6.324025 3.452764 2.176461 4.537933 2.933665 3.975167 1.094406 8.882444 10.323632 3.468742 2.200968 9.959801 11.379009 6.204367 5.450988 6.098986 6.479066 5.069518 0.000000 3.132838 2.136079 3.671333 4.544800 2.601393 6.098847 3.857475 3.282965 3.033064 5.002181 5.845699 3.554566 5.284676 5.798083 7.226021 1.107873 4.907074 7.186844 7.797776 2.187682 4.963968 2.710490 4.264746 4.084774 2.514071 5.548161 7.968535 0.000000 2.959238 2.133057 2.727108 4.371311 4.226653 7.286652 5.245609 4.433087 3.606095 6.529333 7.294957 5.110216 6.618634 7.318941 8.664808 1.106890 3.629735 8.687446 9.276882 2.192431 3.412006 4.047364 5.283584 4.464309 3.094999 7.042562 9.350890 1.807146 0.000000 3.624362 4.606505 2.051262 4.132514 7.259232 8.216622 7.133646 6.127046 4.676204 8.807991 9.054975 7.592835 8.065182 9.814050 10.260667 4.959252 1.102440 10.942011 11.141837 6.070177 2.196167 6.386253 6.481472 4.606006 4.665008 9.852674 10.622352 5.544167 4.201860 0.000000 2.847692 3.981507 2.125211 2.696374 7.270859 7.612741 6.762903 5.522924 4.308990 8.761248 8.845988 7.481569 7.647680 9.926752 10.078206 4.852821 1.106572 11.045751 11.113086 5.880057 2.191813 5.729861 5.624717 4.269391 4.695178 10.076626 10.336849 5.511034 4.447745 1.803824 0.000000 9.530501 9.562861 10.084836 10.605699 5.362046 6.359979 5.723128 7.159432 7.790652 3.410337 3.893874 4.788815 5.370787 2.179811 3.454214 9.038133 11.572787 1.095145 2.175502 9.819107 12.309057 7.440168 7.731918 7.985862 7.331663 2.534253 4.366001 7.935937 9.418823 11.789520 11.983549 0.000000 9.742445 10.108862 10.447492 10.528015 6.362508 5.358505 5.724110 7.166964 7.914060 3.893861 3.410316 5.368385 4.789038 3.454105 2.179997 9.935744 11.889814 2.175514 1.095132 10.888771 12.838703 7.690355 7.409549 7.845507 7.752924 4.365346 2.535425 8.892061 10.359745 12.113921 12.092409 2.492090 0.000000 4.941580 3.393110 5.199993 6.123260 4.652868 8.517179 6.264886 5.652323 5.445956 7.141798 8.143656 5.793888 7.691015 7.677188 9.490238 2.168333 5.963199 9.094819 9.901355 1.106032 5.335594 4.846345 6.521004 6.484678 4.961511 7.163788 10.299461 2.529289 2.548387 6.626773 6.684148 9.680789 10.983888 0.000000 4.269651 2.668321 4.605150 5.118885 5.600808 8.653743 6.646856 5.671665 5.353806 8.013467 8.792376 6.552075 8.049688 8.784355 10.186737 2.176795 5.026061 10.184589 10.808437 1.103301 4.164172 4.875943 6.328725 6.331720 5.164438 8.439615 10.864044 3.104736 2.531472 5.854649 5.595119 10.892880 11.902639 1.796304 0.000000 4.372727 2.652482 5.202821 5.243437 4.516384 7.676270 5.617763 4.820393 4.976270 6.838047 7.639262 5.436191 6.994691 7.580131 9.001828 2.174110 5.992245 8.954256 9.580392 1.103147 5.486032 3.835349 5.496870 6.058808 4.834362 7.259311 9.704026 2.531476 3.105538 6.862334 6.448052 9.657260 10.661147 1.792428 1.789512 0.000000 4.443232 4.688539 3.455849 4.617108 8.343577 9.748196 8.469147 7.245167 6.071675 10.277562 10.641126 8.888648 9.577637 11.289405 11.954345 5.112233 2.171441 12.542973 12.842674 5.640709 1.106378 7.146869 7.560399 6.331586 6.140594 11.211563 12.364256 6.059923 4.474257 2.538631 2.546051 13.384968 13.875435 6.257153 4.985114 6.422954 0.000000 3.192939 3.045342 2.817039 3.456229 7.027864 8.596613 7.182895 5.896021 4.954460 9.052848 9.449964 7.601564 8.370790 10.095298 10.809584 3.645293 2.186241 11.385452 11.703817 4.098389 1.104148 5.625696 6.231893 5.450526 5.099508 10.018886 11.253176 4.652504 3.295174 3.112875 2.528684 12.245994 12.762564 4.884696 3.472883 4.755408 1.789388 0.000000 3.880358 3.793885 2.747156 4.650130 6.986176 9.117639 7.509035 6.441512 5.256359 9.073110 9.623669 7.684412 8.732863 9.958870 10.959018 3.748233 2.184511 11.260789 11.709106 4.327687 1.104135 6.264983 6.993871 5.703531 5.049129 9.766470 11.496970 4.656813 2.916753 2.547750 3.109868 12.031825 12.761769 4.767317 3.838727 5.266027 1.791175 1.795383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6020865 0.1256989 0.1135655</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= 241 242 243 243 243 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 13861 NPrTT= 69872 LenC2= 11531 LenP2D= 35491.</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= 254 RedAO= T EigKep= 6.82D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 240 241 241 242 242 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1314.46755341264</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1314.19873808999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.268815322647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1314.87251332292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.673775232927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.00714322284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.134629899920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.08852875196</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.081385529128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09793615408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009407402114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09880326962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000867115541</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09902128682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218017203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09903620757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014920750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09909516433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000058956755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09909584367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000679343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09909424693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001596743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09909851826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004271328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09909858215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000063890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09909858540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09909858552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09909858559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.09909858555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1315.09909859</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.310816464590e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.816579289148e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.325755980394e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   402653184 MDV=   402519371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519371 LenY=   402454414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.76269371e+00 -6.29086554e-01 -1.73636818e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.079756912 -0.010469006 -0.059422789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007723416 -0.025694182 0.007281086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003707345 0.011132697 -0.022530366</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.058813780 0.049217338 0.100345113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046579311 -0.042365652 -0.042146313</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046946 0.052340976 0.058812047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001145421 0.002123195 0.001141124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016909087 -0.012475159 0.013514173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000105464 0.008291054 -0.007838601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011711965 0.010694706 0.013774016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019282748 -0.005052720 -0.003132324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046275615 0.044503193 0.047341042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004433839 -0.054200612 -0.058033974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006722242 -0.008868466 -0.011324003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014326700 0.005690732 0.004192298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006942057 -0.020392799 -0.004750041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010436558 0.015178719 -0.017713458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001099634 -0.011779024 -0.013244483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010356623 0.010340736 0.010238200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001058747 -0.006840131 -0.001386390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007698470 -0.006339089 0.001783617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002243692 0.008741936 -0.002359992</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001366006 -0.004626947 -0.009092912</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004881170 -0.003145374 0.002354393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005932730 -0.004457648 0.004683481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001513133 -0.001590712 -0.001627826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000095491 0.001689661 0.001912341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004981446 -0.000089738 -0.006210609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001188607 -0.000115922 0.000715870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007348606 -0.000732086 0.003375383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129287 -0.001319193 -0.001045305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002352602 -0.000762454 -0.001229634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002674196 -0.000079727 -0.000502055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002367301 -0.003723932 -0.005333479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004223354 0.002582265 -0.002082611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002769632 -0.000536635 0.002115057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005104851 0.003176754 -0.002052096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001272018 0.000147762 0.004140639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002361356 -0.000194520 -0.004660616</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.100345113</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.022012049</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13758709680</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13772458783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000137491038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13772185124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002736590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13772568677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003835526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13779548482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069798054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13779785881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002373982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13779724131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000617496</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13779799344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000752131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13779800718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13779800887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13779800895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13779800894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13779800896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-1315.13779801</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.309437304400e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.718753435701e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.277804874037e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215224 IEndB=      215224 NGot=   402653184 MDV=   402519371</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402519371 LenY=   402454414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <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="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                     <array dataType="xsd:string" dictRef="x:label" size="254">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="254">-76.482953 -18.785159 -18.784056 -18.782357 -18.779591 -18.734250 -14.070829 -10.040749 -10.039699 -9.963410 -9.953325 -9.952553 -9.952183 -9.949685 -9.947690 -9.947257 -9.945944 -9.945645 -9.932645 -9.890510 -9.888528 -6.454263 -4.671447 -4.670637 -4.668605 -1.000032 -0.982074 -0.952872 -0.916969 -0.900439 -0.867806 -0.821072 -0.758202 -0.719508 -0.712945 -0.688001 -0.682024 -0.640683 -0.631068 -0.587971 -0.574381 -0.569343 -0.559545 -0.529208 -0.510520 -0.486448 -0.473143 -0.459410 -0.446947 -0.445016 -0.432467 -0.428964 -0.421502 -0.419869 -0.413580 -0.401468 -0.392665 -0.389542 -0.381026 -0.379515 -0.369437 -0.366277 -0.357558 -0.351893 -0.348908 -0.345204 -0.343480 -0.338984 -0.332611 -0.323052 -0.318449 -0.296787 -0.277681 -0.269617 -0.265915 -0.258220 -0.255362 -0.246148 -0.240982 -0.236660 -0.231586 -0.226916 -0.134279 -0.088478 -0.032190 -0.030147 0.001363 0.008382 0.040089 0.055698 0.066780 0.075389 0.080381 0.088420 0.090921 0.098976 0.099918 0.101656 0.108545 0.112151 0.116773 0.120154 0.124482 0.132344 0.138730 0.148562 0.154106 0.159737 0.168503 0.171788 0.174765 0.178592 0.179665 0.187636 0.191687 0.192572 0.196619 0.200957 0.205921 0.210786 0.216304 0.231900 0.243045 0.247815 0.250806 0.256084 0.261746 0.265039 0.274095 0.279798 0.282202 0.284243 0.288994 0.296538 0.305149 0.306623 0.310458 0.319402 0.320991 0.323053 0.334756 0.341597 0.347751 0.352930 0.355831 0.360810 0.378049 0.385362 0.388642 0.396077 0.413915 0.416935 0.421140 0.428605 0.430875 0.435848 0.445106 0.455783 0.465978 0.483616 0.496883 0.509951 0.522744 0.528718 0.541126 0.566160 0.585710 0.589118 0.591172 0.631962 0.639179 0.648778 0.657800 0.663945 0.681485 0.712610 0.737018 0.746623 0.751616 0.772173 0.773039 0.780616 0.787383 0.808770 0.811179 0.815958 0.840519 0.857641 0.877397 0.885103 0.890803 0.893058 0.912295 0.924638 0.936120 0.946033 0.970181 0.975866 0.990353 1.006839 1.026370 1.035296 1.058470 1.067312 1.071399 1.080280 1.082174 1.088447 1.102062 1.109004 1.118280 1.127244 1.143964 1.149346 1.179206 1.192062 1.211444 1.238729 1.252469 1.275941 1.299350 1.332080 1.429549 1.467129 1.546762 1.588359 1.659368 1.714604 1.734982 4.677864 4.736158 4.807554 6.288344 22.239417 22.455358 22.476782 22.500709 22.519243 22.535069 22.548879 22.556376 22.608156 22.617436 22.629181 22.654251 22.659688 22.758131 31.476802 41.455065 41.506407 41.518442 41.542298 41.546131 166.658887</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="254">106.132772 29.118137 29.116931 29.116950 29.118031 29.118911 22.044264 15.955508 15.955791 15.958364 15.960532 15.951266 15.951073 15.959960 15.954734 15.954817 15.956202 15.956226 15.954282 15.956915 15.956616 15.606188 14.672355 14.670391 14.674041 2.384435 2.663691 2.481029 2.646683 2.193222 2.814450 1.544722 1.504279 1.670018 1.663535 1.578158 1.552568 1.617296 1.958651 1.681950 1.568356 1.581970 1.540856 1.278936 1.790416 1.490100 1.382970 1.527175 1.490224 1.480136 1.178534 1.353262 1.276271 1.259189 1.275963 1.900003 1.920710 2.180079 1.265909 1.382861 1.677755 1.556607 1.483142 1.440500 1.299910 1.240701 1.475892 1.265124 1.404543 1.403512 1.415418 1.865503 2.047144 1.765029 1.253658 2.198434 1.835690 2.191305 2.175071 2.396025 2.281113 2.196714 1.931246 1.561669 1.745883 3.176818 2.270406 2.406165 2.148197 1.985635 1.487903 1.374205 1.433640 1.891226 1.645265 1.643250 1.441069 1.277434 1.281411 1.216367 1.360956 1.293465 1.352054 1.885435 1.647693 1.432248 1.725890 1.069658 1.321207 1.321574 1.513334 1.000681 1.551767 1.370729 1.362877 1.405571 1.314134 1.401315 1.585754 1.613473 1.325050 1.590058 1.833255 1.432158 1.299750 1.542983 1.591645 1.656731 1.392185 1.412870 1.418236 1.389876 1.334135 1.508775 1.596934 1.512935 1.776596 2.105784 1.827091 1.656659 1.942629 1.498650 2.010864 1.837361 1.800707 1.946075 1.902503 2.057056 2.153510 2.353838 2.349456 2.427556 1.909308 1.938053 1.935673 2.028182 1.735452 2.298331 2.121258 2.169278 2.276753 2.172940 3.183865 2.113788 2.291552 2.344807 2.305536 2.565543 2.986119 2.290624 2.429076 2.152759 2.238552 2.436090 2.537805 2.854839 2.539647 2.411617 2.698232 2.625539 2.490931 2.643569 2.711753 2.622536 2.694003 2.719078 2.793828 2.594815 2.880634 2.974248 2.901157 2.935998 2.822830 2.915516 2.895635 2.881094 2.935251 3.020417 2.950132 2.874050 2.921928 2.848170 2.747716 2.862823 2.760073 2.746929 2.636660 2.681586 2.800857 2.747113 2.876613 2.728650 2.738274 2.749393 2.882736 2.835853 2.847287 2.847300 2.854385 2.691871 3.081052 2.880906 2.869012 3.736473 4.839349 5.026531 5.169668 5.196951 5.203397 11.473007 11.517524 11.485039 25.478160 57.410574 57.406141 57.405925 57.405716 57.409266 57.410419 57.403335 57.397677 57.383002 57.381659 57.381107 57.398551 57.393426 57.385874 80.075060 105.850895 105.847633 105.843140 105.842164 105.843917 431.482930</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.309437304400D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5076.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T09:36:28.000+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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">P O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.328244 -0.512944 -0.527010 -0.617197 -0.176111 -0.150640 -0.260587 -0.338050 -0.750559 0.184909 0.178912 0.096379 0.090516 -0.363402 -0.361686 -0.270590 -0.272522 -0.213217 -0.212769 -0.684479 -0.667337 0.265418 0.274788 0.294063 0.295944 0.270147 0.271542 0.281505 0.227170 0.219201 0.244868 0.242723 0.242983 0.210611 0.226337 0.235988 0.222025 0.254236 0.220587</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="77">-18.73425 -14.07083 -10.04075 -10.03970 -9.96341 -9.95332 -9.95255 -9.95218 -9.94969 -9.94769 -9.94726 -9.94594 -9.94564 -9.93264 -9.89051 -9.88853 -6.45426 -4.67145 -4.67064 -4.66861 -1.00003 -0.98207 -0.95287 -0.91697 -0.90044 -0.86781 -0.82107 -0.75820 -0.71951 -0.71295 -0.68800 -0.68202 -0.64068 -0.63107 -0.58797 -0.57438 -0.56934 -0.55954 -0.52921 -0.51052 -0.48645 -0.47314 -0.45941 -0.44695 -0.44502 -0.43247 -0.42896 -0.42150 -0.41987 -0.41358 -0.40147 -0.39266 -0.38954 -0.38103 -0.37952 -0.36944 -0.36628 -0.35756 -0.35189 -0.34891 -0.34520 -0.34348 -0.33898 -0.33261 -0.32305 -0.31845 -0.29679 -0.27768 -0.26962 -0.26592 -0.25822 -0.25536 -0.24615 -0.24098 -0.23666 -0.23159 -0.22692</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.13428 -0.08848 -0.03219 -0.03015 0.00136 0.00838 0.04009 0.05570 0.06678 0.07539 0.08038 0.08842 0.09092 0.09898 0.09992 0.10166 0.10854 0.11215 0.11677 0.12015 0.12448 0.13234 0.13873 0.14856 0.15411 0.15974 0.16850 0.17179 0.17477 0.17859 0.17966 0.18764 0.19169 0.19257 0.19662 0.20096 0.20592 0.21079 0.21630 0.23190 0.24305 0.24781 0.25081 0.25608 0.26175 0.26504 0.27410 0.27980 0.28220 0.28424 0.28899 0.29654 0.30515 0.30662 0.31046 0.31940 0.32099 0.32305 0.33476 0.34160 0.34775 0.35293 0.35583 0.36081 0.37805 0.38536 0.38864 0.39608 0.41392 0.41693 0.42114 0.42860 0.43088 0.43585 0.44511 0.45578 0.46598 0.48362 0.49688 0.50995 0.52274 0.52872 0.54113 0.56616 0.58571 0.58912 0.59117 0.63196 0.63918 0.64878 0.65780 0.66394 0.68148 0.71261 0.73702 0.74662 0.75162 0.77217 0.77304 0.78062 0.78738 0.80877 0.81118 0.81596 0.84052 0.85764 0.87740 0.88510 0.89080 0.89306 0.91230 0.92464 0.93612 0.94603 0.97018 0.97587 0.99035 1.00684 1.02637 1.03530 1.05847 1.06731 1.07140 1.08028 1.08217 1.08845 1.10206 1.10900 1.11828 1.12724 1.14396 1.14935 1.17921 1.19206 1.21144 1.23873 1.25247 1.27594 1.29935 1.33208 1.42955 1.46713 1.54676 1.58836 1.65937 1.71460 1.73498 4.67786 4.73616 4.80755 6.28834 22.23942 22.45536 22.47678 22.50071 22.51924 22.53507 22.54888 22.55638 22.60816 22.61744 22.62918 22.65425 22.65969 22.75813 31.47680 41.45507 41.50641 41.51844 41.54230 41.54613 166.65889</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="254">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="254">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="254">0.74229 1.22725 0.95490 1.02588 1.03788 0.30870 1.83201 1.82756 1.82950 0.16458 0.16610 0.16515 0.59344 0.52882 0.55817 0.32733 0.27106 0.14145 1.13248 0.85933 0.93809 0.97192 1.27785 1.00388 1.10350 0.51292 0.32688 0.38663 1.13245 0.85937 0.93802 0.95715 1.06133 1.22359 1.10595 0.34289 0.46851 0.43672 1.13273 0.85903 0.96621 1.01175 1.16883 1.14009 1.00243 0.48700 0.46887 0.38510 1.13253 0.85914 0.97632 0.86135 1.22107 1.05842 1.09063 0.34892 0.32179 0.34291 1.13255 0.85911 0.98028 0.85602 1.31921 1.02441 1.02156 0.42854 0.28858 0.27716 1.15925 0.83095 0.82692 0.71201 0.97104 1.05398 1.04841 0.12431 0.25280 0.24736 1.17427 0.81429 0.72976 0.65102 0.75539 0.96503 0.92922 0.01967 0.14898 0.11658 1.17421 0.81420 0.71094 0.77858 0.84523 0.93794 0.92072 0.13492 0.27240 0.20259 1.17431 0.81378 0.75040 0.49606 0.89841 0.85881 0.86668 -0.04697 0.00276 -0.00488 1.17431 0.81377 0.75066 0.49686 0.92220 0.85083 0.84939 -0.06108 0.01343 0.00963 1.17454 0.81386 0.79216 0.24045 0.91757 0.78210 0.78788 0.11314 0.13679 0.14373 1.17455 0.81388 0.79332 0.23184 0.88187 0.79511 0.80809 0.17878 0.11986 0.11473 1.17439 0.81402 0.75564 0.55975 0.91421 0.84533 0.84860 0.06084 0.19546 0.18440 1.17439 0.81402 0.75581 0.56163 0.91201 0.84562 0.85011 0.05104 0.19630 0.18933 1.17444 0.81421 0.74685 0.62593 0.95790 0.84938 0.76351 0.16294 0.06107 0.08907 1.17446 0.81424 0.74980 0.60202 0.69308 0.88838 0.98367 0.03813 0.11926 0.19181 1.17444 0.81415 0.75967 0.52544 0.92438 0.82986 0.83988 0.05598 0.13530 0.15056 1.17444 0.81415 0.75983 0.52567 0.94385 0.82344 0.82658 0.14563 0.10645 0.08904 1.17423 0.81435 0.72742 0.67761 0.91966 0.86799 0.92737 0.20822 0.12696 0.21499 1.17424 0.81442 0.72858 0.67256 0.89062 0.89412 0.93222 0.15366 0.16496 0.22502 0.50717 0.22894 0.50585 0.21698 0.50409 0.19284 0.50405 0.19220 0.51073 0.21883 0.51044 0.21753 0.51306 0.23502 0.51394 0.26512 0.51515 0.26105 0.51062 0.24812 0.51394 0.24496 0.51388 0.24465 0.50690 0.28578 0.50869 0.26324 0.50839 0.25962 0.50676 0.27722 0.50798 0.24271 0.50908 0.27284</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="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">P O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">1.297938 -0.513483 -0.525983 -0.622042 -0.213077 -0.187427 -0.227017 -0.304202 -0.791737 0.190649 0.179980 0.097777 0.087957 -0.352627 -0.350262 -0.245300 -0.254854 -0.209665 -0.209085 -0.658792 -0.650380 0.263891 0.277171 0.303075 0.303749 0.270435 0.272030 0.251920 0.220943 0.223808 0.241262 0.241100 0.241471 0.207318 0.228063 0.231983 0.216021 0.249306 0.218084</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">-1.75755905e+00 -6.16847210e-01 -1.81579804e+00</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">-4.4673 -1.5679 -4.6153</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6118</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.7589 -132.9488 -140.5650</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.3850 -10.5157 -5.6227</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">23.3320 -7.8579 -15.4741 2.3850 -10.5157 -5.6227</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-217.8347 -42.1782 -8.1621 -8.3181 -12.1963 -89.1550 -37.3892 -39.2266 -17.3227 -23.9552</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8351.5523 -1523.0305 -1033.5584 -206.0592 111.7847 -347.6694 -238.0540 329.4205 -244.9313 -1836.6254 -1880.9853 -442.8656 -63.2685 89.1878 -114.6026</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">-1315.137798</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.37E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.451E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">17.3467763,-5.8421339,-11.5046424,1.7731773,-7.8181676,-4.1803571</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18N1O5P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7575591 -0.6168472 -1.815798</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="2.89205017"
                        y3="0.89142471"
                        z3="0.3275813">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000042734 -0.000304091 -0.000289795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000063345 0.000105463 -0.000032876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000051043 0.000055039 -0.000009960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000117214 0.000104178 0.000261277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021591 -0.000068218 -0.000012775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000010429 0.000007639 -0.000042227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000020527 -0.000013141 -0.000085972</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000087543 0.000028912 0.000042238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010114 0.000068922 0.000007027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000028511 -0.000097021 -0.000054354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007917 0.000095718 0.000062737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000039511 0.000159806 0.000017730</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000087098 -0.000084251 0.000073651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000046689 0.000014349 0.000014009</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000036637 -0.000020234 -0.000048490</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000070645 0.000118984 0.000068741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000149597 -0.000079988 0.000070543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000044387 -0.000003130 -0.000003156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000040108 0.000018572 0.000024686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003651 0.000014614 -0.000037668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000067504 0.000030146 0.000015750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007486 -0.000030985 -0.000005863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000013558 0.000001938 0.000011248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007250 -0.000021496 -0.000022832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000023538 -0.000033482 -0.000012531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000017687 0.000009843 0.000009445</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000017633 0.000000321 -0.000002063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000026399 -0.000010213 -0.000011120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000014340 -0.000020597 0.000014187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000009980 0.000004286 -0.000023216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000014430 0.000009910 -0.000011866</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000013267 0.000017017 0.000010594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001172 -0.000015178 -0.000017284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000010752 -0.000016960 0.000029095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000022774 -0.000012877 0.000004411</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000006756 -0.000001998 0.000000306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000026574 -0.000035899 -0.000001383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000000551 0.000001075 -0.000014855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000003615 0.000003026 0.000002609</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.22053104"
                        y3="-0.81900677"
                        z3="0.23033813"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.46587055"
                        y3="1.589929"
                        z3="-1.16342732"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.50466672"
                        y3="1.51053809"
                        z3="1.65706852"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.82216905"
                        y3="-1.56827405"
                        z3="-0.95435545"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.12198291"
                        y3="1.66982644"
                        z3="2.20650571"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.14551337"
                        y3="0.08375792"
                        z3="0.7219728"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.26094121"
                        y3="0.23676163"
                        z3="1.1129766"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04959647"
                        y3="1.04485281"
                        z3="0.05605091"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.07078951"
                        y3="-0.66457725"
                        z3="-0.35252243"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.46057479"
                        y3="0.31298245"
                        z3="0.59668649"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.58316474"
                        y3="-0.82012486"
                        z3="-0.28695029"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.23409518"
                        y3="0.81093599"
                        z3="1.29998463"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.01317113"
                        y3="-1.31356904"
                        z3="-1.1637671"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.80530088"
                        y3="0.6734185"
                        z3="0.76586475"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.87516581"
                        y3="-1.57938412"
                        z3="-1.01280005"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.84879622"
                        y3="2.15570024"
                        z3="-1.17597961"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.37728064"
                        y3="-0.95593859"
                        z3="-1.000097"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.76723792"
                        y3="0.02215549"
                        z3="-0.05053233"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.53191081"
                        y3="-2.94922954"
                        z3="-0.86569129"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.90661569"
                        y3="1.0668308"
                        z3="-1.38186888"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.70020172"
                        y3="-0.77054223"
                        z3="1.22924527"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.28125408"
                        y3="0.74640133"
                        z3="2.09104309"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.79930109"
                        y3="2.117798"
                        z3="0.09433978"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.84937671"
                        y3="0.66686011"
                        z3="-0.95996546"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.70178271"
                        y3="-2.06768351"
                        z3="-1.8932298"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.09473008"
                        y3="1.42903126"
                        z3="1.50275278"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.77366673"
                        y3="-1.66738402"
                        z3="-1.09241481"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.26396276"
                        y3="-1.03034894"
                        z3="-1.89177839"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.82387137"
                        y3="2.86925203"
                        z3="-2.01597736"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.01568039"
                        y3="2.70491019"
                        z3="-0.22992498"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.14180523"
                        y3="-1.44192961"
                        z3="-1.61544836"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.82715264"
                        y3="0.27728033"
                        z3="0.05342161"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.30025558"
                        y3="-3.57442716"
                        z3="-1.74817151"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.62723456"
                        y3="-2.84970316"
                        z3="-0.77832028"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.15614619"
                        y3="-3.46350287"
                        z3="0.03500691"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.90820771"
                        y3="1.52980441"
                        z3="-1.4627429"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.92173547"
                        y3="0.36339294"
                        z3="-0.53093391"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.71211072"
                        y3="0.49938105"
                        z3="-2.30884378"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.1272609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18NO5P/c1-3-19-21(18,20-4-2)10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,14,15,8,9,10,11,12,13,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,21.4/rA:39P4OOO1O1O1NCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s8;;s10;s5s7s10;s6s7s11;s10;s11;s2;s3;s14;s15s18;s16;s17;s8;s8;s9;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000254377</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18NO5P)]</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="2.89205"
                        y3="0.89143"
                        z3="0.32758"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.22053"
                        y3="-0.81901"
                        z3="0.23034"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.46587"
                        y3="1.58993"
                        z3="-1.16343"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.50467"
                        y3="1.51054"
                        z3="1.65707"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-0.82217"
                        y3="-1.56827"
                        z3="-0.95436"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.12198"
                        y3="1.66983"
                        z3="2.20651"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.14551"
                        y3="0.08376"
                        z3="0.72197"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.26094"
                        y3="0.23676"
                        z3="1.11298"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0496"
                        y3="1.04485"
                        z3="0.05605"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.07079"
                        y3="-0.66458"
                        z3="-0.35252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.46058"
                        y3="0.31298"
                        z3="0.59669"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.58317"
                        y3="-0.82013"
                        z3="-0.28695"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.23409"
                        y3="0.81094"
                        z3="1.29999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.01317"
                        y3="-1.31357"
                        z3="-1.16377"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.8053"
                        y3="0.67342"
                        z3="0.76587"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.87517"
                        y3="-1.57938"
                        z3="-1.0128"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.8488"
                        y3="2.1557"
                        z3="-1.17598"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.37728"
                        y3="-0.95594"
                        z3="-1.0001"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.76724"
                        y3="0.02216"
                        z3="-0.05053"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.53191"
                        y3="-2.94923"
                        z3="-0.86569"/>
                  <atom elementType="C"
                        id="a21"
                        x3="5.90662"
                        y3="1.06683"
                        z3="-1.38187"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.7002"
                        y3="-0.77054"
                        z3="1.22925"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.28125"
                        y3="0.7464"
                        z3="2.09104"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.7993"
                        y3="2.1178"
                        z3="0.09434"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.84938"
                        y3="0.66686"
                        z3="-0.95997"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.70178"
                        y3="-2.06768"
                        z3="-1.89323"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.09473"
                        y3="1.42903"
                        z3="1.50275"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.77367"
                        y3="-1.66738"
                        z3="-1.09242"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.26396"
                        y3="-1.03035"
                        z3="-1.89178"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.82387"
                        y3="2.86925"
                        z3="-2.01598"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.01568"
                        y3="2.70491"
                        z3="-0.22993"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.1418"
                        y3="-1.44193"
                        z3="-1.61545"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.82715"
                        y3="0.27728"
                        z3="0.05342"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.30026"
                        y3="-3.57443"
                        z3="-1.74817"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.62724"
                        y3="-2.8497"
                        z3="-0.77832"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.15615"
                        y3="-3.4635"
                        z3="0.03501"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.90821"
                        y3="1.5298"
                        z3="-1.46274"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.92173"
                        y3="0.36339"
                        z3="-0.53093"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.71211"
                        y3="0.49938"
                        z3="-2.30884"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <formula concise="C14H18NO5P"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.1272609999998</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/C14H18NO5P/c1-3-19-21(18,20-4-2)10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,14,15,8,9,10,11,12,13,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,21.4/rA:39P4OOO1O1O1NCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s8;;s10;s5s7s10;s6s7s11;s10;s11;s2;s3;s14;s15s18;s16;s17;s8;s8;s9;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/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-2456.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=000254377-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">000254377</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000317 0.000079 0.101177 0.027687</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">-8.431303e-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">1816.3734227311</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">588</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">254</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">82</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">82</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="2.89205"
                                 y3="0.891425"
                                 z3="0.327581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.220531"
                                 y3="-0.819007"
                                 z3="0.230338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.465871"
                                 y3="1.589929"
                                 z3="-1.163427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.504667"
                                 y3="1.510538"
                                 z3="1.657069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.822169"
                                 y3="-1.568274"
                                 z3="-0.954355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.121983"
                                 y3="1.669826"
                                 z3="2.206506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.145513"
                                 y3="0.083758"
                                 z3="0.721973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.260941"
                                 y3="0.236762"
                                 z3="1.112977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.049596"
                                 y3="1.044853"
                                 z3="0.056051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.07079"
                                 y3="-0.664577"
                                 z3="-0.352522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.460575"
                                 y3="0.312982"
                                 z3="0.596686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.583165"
                                 y3="-0.820125"
                                 z3="-0.28695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.234095"
                                 y3="0.810936"
                                 z3="1.299985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.013171"
                                 y3="-1.313569"
                                 z3="-1.163767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.805301"
                                 y3="0.673419"
                                 z3="0.765865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.875166"
                                 y3="-1.579384"
                                 z3="-1.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.848796"
                                 y3="2.1557"
                                 z3="-1.17598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.377281"
                                 y3="-0.955939"
                                 z3="-1.000097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.767238"
                                 y3="0.022155"
                                 z3="-0.050532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.531911"
                                 y3="-2.94923"
                                 z3="-0.865691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.906616"
                                 y3="1.066831"
                                 z3="-1.381869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.700202"
                                 y3="-0.770542"
                                 z3="1.229245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.281254"
                                 y3="0.746401"
                                 z3="2.091043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.799301"
                                 y3="2.117798"
                                 z3="0.09434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.849377"
                                 y3="0.66686"
                                 z3="-0.959965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.701783"
                                 y3="-2.067684"
                                 z3="-1.89323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.09473"
                                 y3="1.429031"
                                 z3="1.502753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.773667"
                                 y3="-1.667384"
                                 z3="-1.092415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.263963"
                                 y3="-1.030349"
                                 z3="-1.891778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.823871"
                                 y3="2.869252"
                                 z3="-2.015977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.01568"
                                 y3="2.70491"
                                 z3="-0.229925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.141805"
                                 y3="-1.44193"
                                 z3="-1.615448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.827153"
                                 y3="0.27728"
                                 z3="0.053422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.300256"
                                 y3="-3.574427"
                                 z3="-1.748172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.627235"
                                 y3="-2.849703"
                                 z3="-0.77832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.156146"
                                 y3="-3.463503"
                                 z3="0.035007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.908208"
                                 y3="1.529804"
                                 z3="-1.462743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.921735"
                                 y3="0.363393"
                                 z3="-0.530934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.712111"
                                 y3="0.499381"
                                 z3="-2.308844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H18NO5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.1272609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18NO5P/c1-3-19-21(18,20-4-2)10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,14,15,8,9,10,11,12,13,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,21.4/rA:39P4OOO1O1O1NCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s8;;s10;s5s7s10;s6s7s11;s10;s11;s2;s3;s14;s15s18;s16;s17;s8;s8;s9;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 1.744401 0.000000 1.743641 2.793876 0.000000 1.589383 2.746466 2.821880 0.000000 4.635612 4.278822 5.329657 5.917781 0.000000 5.410803 6.216268 6.525867 5.655656 4.708062 0.000000 4.136398 4.485424 5.204627 4.953209 2.375676 2.381794 0.000000 2.822794 3.263874 4.157481 3.527081 2.950448 2.987943 1.467790 0.000000 1.868664 2.866585 2.760909 2.967742 3.369400 3.882520 2.487099 1.546635 0.000000 6.199931 6.320150 6.961918 7.211534 2.497032 3.591420 2.328355 3.749737 4.479583 0.000000 6.384580 6.786220 7.259769 7.146548 3.592498 2.494870 2.329754 3.757931 4.601039 1.417233 0.000000 4.830590 4.831468 5.662979 5.924292 1.258678 3.564759 1.423541 2.545100 3.244568 1.497172 2.364194 0.000000 5.218181 5.792565 6.258182 5.792266 3.568785 1.253811 1.431047 2.567071 3.519192 2.368117 1.498947 2.366946 0.000000 7.400554 7.383398 8.022865 8.511791 3.207993 4.882210 3.705671 5.084793 5.716793 1.402637 2.459721 2.630062 3.707925 0.000000 7.712900 8.180960 8.542508 8.399439 4.883614 3.204445 3.707246 5.096858 5.909452 2.459584 1.402435 3.704221 2.629695 2.880811 0.000000 2.811015 1.497612 3.227409 4.131839 3.697814 6.774422 4.684158 3.827726 3.370722 6.052044 6.805373 4.580398 6.096487 6.895117 8.199289 0.000000 2.772714 3.671220 1.494234 3.201419 6.788000 7.763314 6.620190 5.474492 4.145576 8.447005 8.693883 7.142551 7.622738 9.516850 9.958389 4.227611 0.000000 8.576556 8.686489 9.203774 9.593385 4.596313 5.270096 4.685547 6.138173 6.813469 2.413327 2.798864 3.862945 4.276896 1.419677 2.469937 8.275973 10.690458 0.000000 8.711020 9.031414 9.431159 9.544601 5.272577 4.593139 4.686246 6.143187 6.893946 2.798862 2.413331 4.274552 3.863829 2.469859 1.419849 8.842060 10.886635 1.417889 0.000000 4.072340 2.415799 4.549393 5.123923 4.568688 7.920896 5.796377 4.976436 4.792097 7.005615 7.853371 5.570640 7.216358 7.726092 9.235511 1.526248 5.281172 9.130442 9.796315 0.000000 3.469956 3.656590 2.505710 3.898895 7.238998 8.814672 7.424628 6.227914 5.065446 9.200606 9.603501 7.801043 8.574905 10.203727 10.932186 4.040836 1.531995 11.470121 11.795875 4.694082 0.000000 2.894707 2.711498 4.352658 3.640245 2.778866 3.856833 2.096143 1.105047 2.189548 4.090672 4.345828 2.741363 3.334093 5.313875 5.710544 3.226679 5.617725 6.476121 6.640330 4.141740 6.107422 0.000000 3.153900 3.814718 4.630864 3.341052 3.981170 2.577129 2.085453 1.103067 2.195590 4.381560 4.052436 3.403662 2.637597 5.768826 5.256849 4.665994 5.789819 6.668742 6.457177 5.741667 6.618798 1.794249 0.000000 2.436799 3.808631 2.995199 3.182749 4.161256 3.632606 2.883322 2.205844 1.102418 4.787369 4.653628 3.801699 3.516100 6.042930 5.826555 4.382252 4.244238 6.985400 6.894356 5.836402 5.419261 3.104889 2.477080 0.000000 2.425019 3.040887 2.781995 3.822463 2.791043 4.456620 2.673670 2.197346 1.102386 4.184426 4.596094 2.929391 3.825694 5.254332 5.912184 3.025264 4.273015 6.434777 6.709866 4.503441 5.090545 2.623169 3.104471 1.794237 0.000000 7.560884 7.347596 8.079976 8.794386 3.069702 5.768239 4.242936 5.481873 6.005263 2.177302 3.453322 2.936849 4.542817 1.094426 3.975196 6.653559 9.563672 2.200218 3.468295 7.359299 10.119684 5.550667 6.297467 6.459756 5.390897 0.000000 8.090655 8.707254 8.967625 8.601168 5.768535 3.064388 4.244490 5.500604 6.324024 3.452763 2.176462 4.537932 2.933665 3.975167 1.094405 8.882444 10.323632 3.468743 2.200968 9.959801 11.379009 6.204367 5.450988 6.098986 6.479066 5.069518 0.000000 3.132838 2.136079 3.671333 4.544800 2.601393 6.098847 3.857475 3.282966 3.033065 5.002182 5.845699 3.554566 5.284676 5.798083 7.226021 1.107873 4.907074 7.186845 7.797776 2.187683 4.963968 2.710490 4.264746 4.084774 2.514070 5.548162 7.968536 0.000000 2.959238 2.133056 2.727108 4.371311 4.226654 7.286652 5.245608 4.433087 3.606095 6.529333 7.294957 5.110217 6.618635 7.318941 8.664809 1.106890 3.629734 8.687447 9.276882 2.192431 3.412006 4.047364 5.283584 4.464309 3.094999 7.042562 9.350890 1.807146 0.000000 3.624361 4.606505 2.051261 4.132514 7.259232 8.216622 7.133645 6.127046 4.676204 8.807991 9.054975 7.592835 8.065182 9.814049 10.260667 4.959252 1.102439 10.942011 11.141837 6.070177 2.196167 6.386252 6.481472 4.606005 4.665007 9.852674 10.622351 5.544166 4.201860 0.000000 2.847691 3.981506 2.125210 2.696374 7.270858 7.612741 6.762902 5.522923 4.308990 8.761248 8.845988 7.481569 7.647679 9.926751 10.078205 4.852821 1.106572 11.045751 11.113086 5.880057 2.191813 5.729860 5.624717 4.269391 4.695177 10.076626 10.336848 5.511034 4.447744 1.803824 0.000000 9.530501 9.562860 10.084837 10.605699 5.362046 6.359979 5.723128 7.159432 7.790651 3.410336 3.893873 4.788815 5.370787 2.179811 3.454214 9.038133 11.572786 1.095144 2.175502 9.819107 12.309057 7.440168 7.731918 7.985862 7.331663 2.534253 4.366001 7.935937 9.418823 11.789519 11.983548 0.000000 9.742445 10.108862 10.447493 10.528016 6.362509 5.358505 5.724111 7.166964 7.914060 3.893860 3.410316 5.368385 4.789039 3.454105 2.179997 9.935745 11.889814 2.175514 1.095132 10.888771 12.838704 7.690355 7.409550 7.845507 7.752925 4.365346 2.535425 8.892062 10.359745 12.113921 12.092409 2.492090 0.000000 4.941580 3.393110 5.199993 6.123261 4.652868 8.517179 6.264886 5.652324 5.445956 7.141799 8.143657 5.793889 7.691015 7.677188 9.490239 2.168333 5.963198 9.094820 9.901355 1.106033 5.335594 4.846345 6.521004 6.484678 4.961511 7.163789 10.299461 2.529289 2.548386 6.626773 6.684147 9.680789 10.983888 0.000000 4.269651 2.668320 4.605150 5.118885 5.600808 8.653743 6.646856 5.671666 5.353806 8.013468 8.792377 6.552076 8.049688 8.784355 10.186738 2.176795 5.026060 10.184590 10.808437 1.103301 4.164172 4.875943 6.328725 6.331720 5.164438 8.439616 10.864044 3.104736 2.531472 5.854648 5.595119 10.892880 11.902639 1.796305 0.000000 4.372727 2.652482 5.202821 5.243437 4.516384 7.676270 5.617762 4.820393 4.976271 6.838048 7.639262 5.436191 6.994691 7.580131 9.001828 2.174110 5.992245 8.954256 9.580392 1.103147 5.486032 3.835349 5.496870 6.058808 4.834361 7.259311 9.704026 2.531476 3.105538 6.862334 6.448052 9.657259 10.661147 1.792428 1.789512 0.000000 4.443232 4.688539 3.455849 4.617108 8.343577 9.748197 8.469147 7.245167 6.071676 10.277563 10.641126 8.888648 9.577638 11.289405 11.954346 5.112233 2.171441 12.542974 12.842674 5.640709 1.106377 7.146869 7.560399 6.331587 6.140594 11.211563 12.364257 6.059923 4.474257 2.538631 2.546051 13.384968 13.875436 6.257153 4.985113 6.422954 0.000000 3.192939 3.045342 2.817039 3.456229 7.027863 8.596612 7.182894 5.896021 4.954460 9.052848 9.449963 7.601563 8.370790 10.095298 10.809584 3.645293 2.186240 11.385452 11.703816 4.098389 1.104149 5.625695 6.231893 5.450526 5.099507 10.018886 11.253176 4.652503 3.295173 3.112874 2.528684 12.245994 12.762564 4.884695 3.472883 4.755408 1.789389 0.000000 3.880358 3.793885 2.747157 4.650130 6.986176 9.117640 7.509035 6.441512 5.256359 9.073111 9.623670 7.684413 8.732863 9.958870 10.959018 3.748233 2.184511 11.260790 11.709106 4.327688 1.104135 6.264983 6.993871 5.703531 5.049129 9.766471 11.496971 4.656813 2.916753 2.547750 3.109868 12.031825 12.761770 4.767317 3.838727 5.266027 1.791175 1.795383 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18NO5P</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="2.623999"
                                 y3="-0.772483"
                                 z3="-0.185941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.816863"
                                 y3="0.755828"
                                 z3="-1.004478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.35865"
                                 y3="-0.587612"
                                 z3="1.384535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.188611"
                                 y3="-1.964506"
                                 z3="-1.072751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.17845"
                                 y3="1.868658"
                                 z3="0.047856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.43075"
                                 y3="-2.574156"
                                 z3="-0.878965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.484144"
                                 y3="-0.419117"
                                 z3="-0.514704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.101512"
                                 y3="-0.703064"
                                 z3="-0.917334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.824601"
                                 y3="-0.827491"
                                 z3="0.315107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.38248"
                                 y3="0.708381"
                                 z3="0.224419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.757576"
                                 y3="-0.630202"
                                 z3="-0.051347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.921214"
                                 y3="0.858759"
                                 z3="-0.064736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.54786"
                                 y3="-1.376321"
                                 z3="-0.527512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.314476"
                                 y3="1.649078"
                                 z3="0.686875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.07677"
                                 y3="-1.071863"
                                 z3="0.126106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.500108"
                                 y3="2.033838"
                                 z3="-0.290897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.780742"
                                 y3="-1.019508"
                                 z3="1.538988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.652774"
                                 y3="1.211991"
                                 z3="0.869625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-6.028022"
                                 y3="-0.12724"
                                 z3="0.593843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.029773"
                                 y3="3.155837"
                                 z3="-1.17972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="5.757482"
                                 y3="0.056104"
                                 z3="1.053141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.243982"
                                 y3="0.116353"
                                 z3="-1.57332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.109494"
                                 y3="-1.641105"
                                 z3="-1.497657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.661269"
                                 y3="-1.77605"
                                 z3="0.852585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.667293"
                                 y3="0.010963"
                                 z3="1.013322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.014683"
                                 y3="2.680634"
                                 z3="0.89612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.355144"
                                 y3="-2.107764"
                                 z3="-0.091008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.403648"
                                 y3="2.112712"
                                 z3="-0.15329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.994701"
                                 y3="2.026799"
                                 z3="0.699321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.874813"
                                 y3="-1.201729"
                                 z3="2.622186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.924004"
                                 y3="-1.970097"
                                 z3="0.990938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.408607"
                                 y3="1.918452"
                                 z3="1.22875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.068088"
                                 y3="-0.435432"
                                 z3="0.74416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.811325"
                                 y3="4.136809"
                                 z3="-0.717895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.120488"
                                 y3="3.062888"
                                 z3="-1.317476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.549437"
                                 y3="3.122361"
                                 z3="-2.172237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.796958"
                                 y3="-0.265537"
                                 z3="1.253409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.653711"
                                 y3="0.223706"
                                 z3="-0.033268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="5.583897"
                                 y3="1.011617"
                                 z3="1.578477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a21 a38" order="S"/>
                           <bond atomRefs2="a21 a39" order="S"/>
                        </bondArray>
                        <formula concise="C14H18NO5P"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">293.1272609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18NO5P/c1-3-19-21(18,20-4-2)10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,14,15,8,9,10,11,12,13,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,21.4/rA:39P4OOO1O1O1NCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s8;;s10;s5s7s10;s6s7s11;s10;s11;s2;s3;s14;s15s18;s16;s17;s8;s8;s9;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6020864 0.1256988 0.1135655</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= 13861 NPrTT= 69872 LenC2= 11531 LenP2D= 35491.</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= 254 RedAO= T EigKep= 6.82D-04 NBF= 254</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254</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= 241 241 242 242 242 MxSgAt= 39 MxSgA2= 39.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1314.48983927241</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1313.91684239127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.572996881141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1314.77975114769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.862908756422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1314.76372643334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.016024714350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.06078045891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.297054025568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.12581090205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065030443138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13536018697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009549284920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13702769463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001667507660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13759729097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000569596346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13763282127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035530296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13784133682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208515556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13784113882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000198006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13784214417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001005353</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13784410419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001960017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13784471383</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000609647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13784472088</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13784472144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13784472162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1315.13784472162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-1315.13784472</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.309437017443e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.718752881725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.277804596829e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      215644 IEndB=      215644 NGot=   402653184 MDV=   402518951</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402518951 LenY=   402453994</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652536 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 720000000 NMat= 120 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 5.03D+02 1.48D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.83D+02 3.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.11D+00 1.30D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 6.09D-04 2.72D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">82 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 9.38D-08 2.17D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 7.45D-12 3.06D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 1.82D-15 3.00D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 565 with 120 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 201.14 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">269.934 0.618 205.149 -12.674 15.132 128.336</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">416.010 15.575 472.389 -38.204 72.060 238.089</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">PT4284.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-14T09:54:50.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-76.48296 -18.78517 -18.78405 -18.78236 -18.77957 -18.73427 -14.07084 -10.04075 -10.03970 -9.96341 -9.95333 -9.95256 -9.95219 -9.94968 -9.94769 -9.94726 -9.94595 -9.94565 -9.93265 -9.89051 -9.88853 -6.45426 -4.67145 -4.67064 -4.66861 -1.00003 -0.98207 -0.95287 -0.91697 -0.90044 -0.86781 -0.82108 -0.75820 -0.71951 -0.71295 -0.68800 -0.68202 -0.64068 -0.63107 -0.58797 -0.57438 -0.56934 -0.55954 -0.52921 -0.51052 -0.48645 -0.47315 -0.45941 -0.44695 -0.44502 -0.43247 -0.42897 -0.42150 -0.41987 -0.41358 -0.40147 -0.39267 -0.38954 -0.38103 -0.37952 -0.36944 -0.36628 -0.35756 -0.35190 -0.34891 -0.34521 -0.34348 -0.33898 -0.33261 -0.32305 -0.31845 -0.29679 -0.27768 -0.26962 -0.26591 -0.25822 -0.25536 -0.24615 -0.24098 -0.23666 -0.23159 -0.22693</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="172">-0.13428 -0.08848 -0.03219 -0.03015 0.00136 0.00836 0.04007 0.05569 0.06676 0.07540 0.08036 0.08841 0.09091 0.09897 0.09992 0.10166 0.10854 0.11215 0.11676 0.12015 0.12448 0.13234 0.13874 0.14857 0.15410 0.15974 0.16850 0.17179 0.17476 0.17859 0.17965 0.18764 0.19168 0.19258 0.19662 0.20095 0.20591 0.21078 0.21626 0.23188 0.24304 0.24776 0.25081 0.25605 0.26171 0.26504 0.27410 0.27977 0.28221 0.28424 0.28898 0.29653 0.30515 0.30661 0.31041 0.31941 0.32098 0.32302 0.33478 0.34161 0.34773 0.35293 0.35584 0.36073 0.37802 0.38532 0.38863 0.39607 0.41391 0.41693 0.42111 0.42859 0.43086 0.43584 0.44510 0.45576 0.46598 0.48365 0.49686 0.50998 0.52274 0.52871 0.54119 0.56616 0.58567 0.58911 0.59117 0.63201 0.63917 0.64876 0.65781 0.66394 0.68149 0.71262 0.73700 0.74662 0.75162 0.77218 0.77306 0.78065 0.78738 0.80877 0.81118 0.81595 0.84051 0.85763 0.87739 0.88510 0.89080 0.89306 0.91230 0.92461 0.93611 0.94604 0.97019 0.97583 0.99034 1.00679 1.02629 1.03528 1.05845 1.06730 1.07139 1.08027 1.08216 1.08844 1.10204 1.10896 1.11826 1.12725 1.14396 1.14938 1.17925 1.19204 1.21144 1.23870 1.25246 1.27593 1.29931 1.33207 1.42954 1.46712 1.54676 1.58832 1.65936 1.71462 1.73497 4.67786 4.73616 4.80755 6.28834 22.23941 22.45535 22.47678 22.50071 22.51924 22.53506 22.54887 22.55637 22.60815 22.61743 22.62918 22.65424 22.65968 22.75812 31.47679 41.45507 41.50640 41.51844 41.54230 41.54613 166.65888</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="39">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">P O O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">1.297398 -0.513408 -0.525892 -0.621962 -0.213074 -0.187416 -0.226914 -0.304146 -0.791575 0.190712 0.179980 0.097631 0.087843 -0.352610 -0.350273 -0.245187 -0.254798 -0.209649 -0.209083 -0.658862 -0.650390 0.263870 0.277165 0.303093 0.303755 0.270465 0.272040 0.251910 0.220937 0.223783 0.241261 0.241098 0.241467 0.207332 0.228072 0.231995 0.216029 0.249315 0.218087</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">P O O O O O N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">1.297398 -0.513408 -0.525892 -0.621962 -0.213074 -0.187416 -0.226914 0.236889 -0.184727 0.190712 0.179980 0.097631 0.087843 -0.082145 -0.078233 0.227660 0.210246 0.031449 0.032385 0.008537 0.033041</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">-1.66747185e+00 1.40044960e+00 1.42262433e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.69934086e+02 6.17869748e-01 2.05149254e+02 -1.26739534e+01 1.51321964e+01 1.28336262e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.8234 -0.0011 0.0013 0.0014 3.5411 4.2155 19.3658 27.0122 29.2050</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="111">18.7167 26.9820 29.1245 36.9699 39.5222 58.4988 75.0211 85.6174 106.9531 129.0101 134.5829 139.6434 161.5831 178.6550 203.4087 224.1881 233.9156 242.7597 250.1304 267.2617 285.6293 320.9293 331.3219 363.6392 374.6027 410.4220 415.7842 450.2812 455.9635 517.0684 523.9286 582.9368 615.8625 659.0803 664.5784 678.6696 697.8950 709.6528 753.5411 780.4203 785.9232 798.6673 804.7792 817.4238 848.1501 860.9008 872.9784 907.4497 951.8276 965.9606 975.3614 1007.6802 1011.4064 1014.6474 1018.1690 1037.3359 1039.0216 1072.2263 1091.5523 1092.4351 1105.4846 1135.4800 1146.4018 1168.4543 1171.2248 1204.0347 1231.0220 1268.0511 1271.3726 1273.0346 1283.8626 1329.7685 1341.0422 1353.4378 1368.2060 1383.7991 1391.1293 1392.6226 1417.3027 1429.0275 1452.3974 1454.7163 1456.9692 1461.4825 1465.4950 1466.1386 1477.5927 1482.8497 1495.4270 1614.5922 1617.3563 1626.4608 1676.7674 2979.4726 2985.4099 2993.1519 3008.2698 3023.7519 3043.1623 3044.8700 3077.4946 3082.2014 3089.8735 3090.4138 3105.6553 3107.3784 3117.1431 3141.3825 3154.3652 3165.6620 3175.7656</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">4.7958 3.4218 4.3111 3.6121 3.0661 4.3572 4.1142 2.6135 3.5994 6.1318 4.6012 5.0980 3.0594 5.9031 2.7587 1.9393 4.1680 1.7683 1.5275 3.0131 3.7557 5.3684 9.6910 5.3436 4.4032 4.0268 3.7915 4.1953 4.8480 7.1824 7.3067 9.0714 6.4737 4.8063 6.6006 5.6510 6.3483 3.2461 3.0187 1.6470 4.0218 1.8113 1.1244 1.0987 4.3782 3.4137 4.1006 1.3931 6.9594 2.4638 1.4135 1.3495 2.6932 2.3181 2.7876 3.6031 4.3419 2.6845 2.3044 2.1384 2.3123 1.4388 1.5670 1.2117 1.9962 2.8578 1.5485 1.1345 1.2541 1.1218 1.4930 1.4964 2.7260 1.2225 1.2369 1.4336 1.2283 1.2478 6.0075 1.0797 2.5121 2.4604 1.0405 1.0438 1.0732 1.1396 1.0502 1.0526 1.0842 7.6670 8.2884 10.9147 11.8321 1.0557 1.0357 1.0366 1.0617 1.0611 1.0604 1.1052 1.1025 1.0977 1.1033 1.0983 1.1045 1.1020 1.1055 1.0865 1.0906 1.0957 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0010 0.0015 0.0022 0.0029 0.0028 0.0088 0.0136 0.0113 0.0243 0.0601 0.0491 0.0586 0.0471 0.1110 0.0672 0.0574 0.1344 0.0614 0.0563 0.1268 0.1805 0.3258 0.6268 0.4163 0.3640 0.3996 0.3862 0.5012 0.5938 1.1314 1.1817 1.8162 1.4467 1.2301 1.7176 1.5335 1.8217 0.9632 1.0099 0.5910 1.4636 0.6807 0.4291 0.4325 1.8556 1.4907 1.8412 0.6759 3.7148 1.3545 0.7923 0.8074 1.6232 1.4061 1.7026 2.2843 2.7617 1.8184 1.6177 1.5036 1.6650 1.0930 1.2134 0.9747 1.6134 2.4409 1.3826 1.0748 1.1943 1.0712 1.4499 1.5590 2.8884 1.3194 1.3642 1.6174 1.4005 1.4258 7.1100 1.2990 3.1222 3.0677 1.3013 1.3136 1.3580 1.4432 1.3509 1.3636 1.4286 11.7761 12.7742 17.0118 19.6001 5.5218 5.4387 5.4716 5.6608 5.7158 5.7861 6.0372 6.1519 6.1441 6.2063 6.1801 6.2766 6.2691 6.3287 6.3174 6.3938 6.4695 6.5391</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.1917 0.5808 0.2686 1.3582 0.2302 0.1342 3.0806 1.6903 5.6677 0.9716 1.2558 0.0207 26.7354 0.0740 0.4738 0.4928 1.1155 3.2567 2.3606 5.9328 23.3522 7.1042 26.3405 0.0497 15.2410 6.1060 8.2699 49.5083 0.0874 1.8165 8.9200 25.1445 19.4286 0.1199 104.6127 4.0372 15.9538 64.8999 77.1968 10.1432 2.6359 22.2388 5.3310 2.6434 11.4202 172.7250 128.0123 0.0100 31.3648 32.6773 2.0673 0.0050 117.0653 45.7392 98.0577 21.4132 22.8892 21.6263 86.3774 10.9646 36.8896 5.7828 10.0338 9.4717 6.3215 19.0163 0.4231 3.3849 9.8580 0.6918 0.9794 115.8432 254.4406 4.3145 2.1334 45.9555 21.9557 25.3650 10.3451 8.6127 2.5096 12.2301 10.7527 12.3129 5.4405 35.3463 5.2918 16.4478 3.3602 2.6843 139.1978 320.8697 63.6942 16.5614 16.3889 25.2417 34.0292 5.0787 6.0973 7.0995 3.5702 42.7736 0.4903 25.1977 34.2141 34.2447 0.8982 1.5307 4.5213 5.0103 20.6411</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="39">15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="39">15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="39">30.97376 15.99491 15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">311.09226</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99997 0.00749 0.00236 -0.00743 0.99965 -0.02551 -0.00255 0.02549 0.99967</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.02890 0.00603 0.00545</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.60209 0.12570 0.11357</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">795559.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="111">26.93 38.82 41.90 53.19 56.86 84.17 107.94 123.18 153.88 185.62 193.63 200.92 232.48 257.04 292.66 322.56 336.55 349.28 359.88 384.53 410.96 461.75 476.70 523.20 538.97 590.50 598.22 647.85 656.03 743.95 753.82 838.71 886.09 948.27 956.18 976.45 1004.11 1021.03 1084.18 1122.85 1130.77 1149.10 1157.90 1176.09 1220.30 1238.64 1256.02 1305.62 1369.47 1389.80 1403.33 1449.83 1455.19 1459.85 1464.92 1492.49 1494.92 1542.69 1570.50 1571.77 1590.54 1633.70 1649.41 1681.14 1685.13 1732.34 1771.16 1824.44 1829.22 1831.61 1847.19 1913.24 1929.46 1947.29 1968.54 1990.98 2001.52 2003.67 2039.18 2056.05 2089.67 2093.01 2096.25 2102.74 2108.52 2109.44 2125.92 2133.49 2151.58 2323.04 2327.01 2340.11 2412.49 4286.79 4295.33 4306.47 4328.22 4350.50 4378.43 4380.88 4427.82 4434.59 4445.63 4446.41 4468.34 4470.82 4484.87 4519.74 4538.42 4554.68 4569.21</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.303012</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.325395</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.326340</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.248111</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1314.834832</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1314.812449</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1314.811505</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1314.889734</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">204.189</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">80.994</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">164.646</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">43.101</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.880</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">202.411</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">75.033</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">86.665</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.766</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">6.040</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.984</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.888</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.982</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.415</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.981</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.283</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.974</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.507</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.599</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.966</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.017</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.601</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.959</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.758</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.323</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.961</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.919</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.879</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.809</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.622</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.890</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.531</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.629</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.869</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.342</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.639</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.835</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.102</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.804</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.925</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.654</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.789</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.849</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.659</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.783</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.663</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.763</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.730</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.700</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.706</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.633</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.305</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">23</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.714</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.613</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.254</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">24</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.737</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.547</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.107</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">25</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.746</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.524</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.061</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">26</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.448</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.925</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">27</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.779</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.436</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.906</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.809</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.360</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.795</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.348</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.212</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.197</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.601</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.940</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.068</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.423</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.179005e+26</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.886597e+10</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">9.947726</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">22.905486</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.189258</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.936161e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.971351</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.052128</scalar>
                     </list>
                  </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">-4.2383 3.5596 3.6160</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.6113</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.6623 -139.1927 -135.8450</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.6918 6.1285 -6.0988</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">26.5710 -14.9594 -11.6117 2.6918 6.1285 -6.0988</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-108.7014 44.4046 -3.7461 7.8731 38.0167 91.7013 10.9577 5.9826 22.8265 -24.0249</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8196.7181 -1810.3451 -667.8919 -32.8942 29.6202 -3.5712 -36.1062 59.6491 -8.1054 -1907.2892 -1850.5534 -411.1105 -32.6029 -5.4010 -8.3297</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
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                        x3="0.281254"
                        y3="0.746401"
                        z3="2.091043"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.799301"
                        y3="2.117798"
                        z3="0.09434"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.849377"
                        y3="0.66686"
                        z3="-0.959965"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.701783"
                        y3="-2.067684"
                        z3="-1.89323"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.09473"
                        y3="1.429031"
                        z3="1.502753"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.773667"
                        y3="-1.667384"
                        z3="-1.092415"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.263963"
                        y3="-1.030349"
                        z3="-1.891778"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.823871"
                        y3="2.869252"
                        z3="-2.015977"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.01568"
                        y3="2.70491"
                        z3="-0.229925"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.141805"
                        y3="-1.44193"
                        z3="-1.615448"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.827153"
                        y3="0.27728"
                        z3="0.053422"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.300256"
                        y3="-3.574427"
                        z3="-1.748172"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.627235"
                        y3="-2.849703"
                        z3="-0.77832"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.156146"
                        y3="-3.463503"
                        z3="0.035007"/>
                  <atom elementType="H"
                        id="a37"
                        x3="6.908208"
                        y3="1.529804"
                        z3="-1.462743"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.921735"
                        y3="0.363393"
                        z3="-0.530934"/>
                  <atom elementType="H"
                        id="a39"
                        x3="5.712111"
                        y3="0.499381"
                        z3="-2.308844"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a21 a38" order="S"/>
                  <bond atomRefs2="a21 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">293.1272609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18NO5P/c1-3-19-21(18,20-4-2)10-9-15-13(16)11-7-5-6-8-12(11)14(15)17/h5-8H,3-4,9-10H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,21,16,17,18,19,14,15,8,9,10,11,12,13,7,5,6,4,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)(16,17)(19,20)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1,21.4/rA:39P4OOO1O1O1NCCC3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;;;s7;s1s8;;s10;s5s7s10;s6s7s11;s10;s11;s2;s3;s14;s15s18;s16;s17;s8;s8;s9;s9;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
