<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,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="-2.3854"
                        y3="0.6096"
                        z3="0.3707"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.1904"
                        y3="0.8908"
                        z3="-0.6779"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.5274"
                        y3="-1.0014"
                        z3="0.4326"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.2199"
                        y3="1.2695"
                        z3="1.7101"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.5332"
                        y3="-0.7216"
                        z3="1.3299"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.0280"
                        y3="0.0501"
                        z3="-0.6647"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.1929"
                        y3="-0.2152"
                        z3="0.2334"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.8358"
                        y3="1.1725"
                        z3="-0.5039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.1137"
                        y3="0.8993"
                        z3="0.2608"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.1325"
                        y3="0.6191"
                        z3="-0.4541"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.5988"
                        y3="-1.7749"
                        z3="-0.7517"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.5255"
                        y3="0.0568"
                        z3="0.7560"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.0723"
                        y3="0.9070"
                        z3="-1.4384"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.7268"
                        y3="-3.2366"
                        z3="-0.3791"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.8205"
                        y3="0.0659"
                        z3="0.0016"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.8732"
                        y3="-0.2205"
                        z3="0.9845"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.4201"
                        y3="0.6296"
                        z3="-1.2099"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.7412"
                        y3="2.2524"
                        z3="-0.6636"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.8920"
                        y3="0.7164"
                        z3="-1.4967"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.9806"
                        y3="1.2762"
                        z3="-0.2898"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.2476"
                        y3="-0.1745"
                        z3="0.4231"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.0900"
                        y3="1.3839"
                        z3="1.2417"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.4692"
                        y3="-1.4744"
                        z3="-1.3404"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.6966"
                        y3="-1.6208"
                        z3="-1.3502"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.1746"
                        y3="-0.1951"
                        z3="1.5438"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.7641"
                        y3="1.3459"
                        z3="-2.3832"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.7860"
                        y3="-3.8643"
                        z3="-1.2726"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.8693"
                        y3="-3.5572"
                        z3="0.2218"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.6218"
                        y3="-3.4025"
                        z3="0.2296"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.1491"
                        y3="-0.6624"
                        z3="1.9387"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.1299"
                        y3="0.8661"
                        z3="-1.9985"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 1 O 5 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.08446099999986</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/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,11,8,16,17,12,13,15,10,7,5,6,4,3,2,1/E:(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,17.4/rA:31P4OOO1O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s2;s3;s10;s10;s11;s7;s12s15;s13s15;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s16;s17;/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-21534.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=000066067.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-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=-1,14=-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=-1,14=-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">000066067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 2 3 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 4 8 10 11 7 7 15 9 18 19 20 21 22 12 13 14 23 24 16 25 17 26 27 28 29 16 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.6145 1.6184 1.5023 1.7848 1.3689 1.4163 1.2548 1.2547 1.4199 1.5141 1.0957 1.094 1.094 1.0942 1.0943 1.391 1.391 1.5139 1.0929 1.0936 1.3948 1.0836 1.3949 1.0864 1.0936 1.0951 1.095 1.3948 1.3949 1.0871 1.087</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 2 2 3 3 4 1 1 5 5 6 1 1 1 9 9 18 8 8 8 20 20 21 2 2 12 3 3 3 14 14 23 10 10 16 10 10 17 11 11 11 27 27 28 7 7 16 12 12 15 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">3 4 8 4 8 8 10 11 6 15 15 9 18 19 18 19 19 20 21 22 21 22 22 12 13 13 14 23 24 23 24 24 16 25 25 17 26 26 27 28 29 28 29 29 16 17 17 15 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">105.2572 114.8988 103.1965 114.3817 105.1521 112.8232 125.0662 121.0688 122.0255 118.9901 118.9844 112.4255 108.1853 110.791 108.9238 109.8619 106.4426 110.6382 110.8098 110.7644 108.4081 108.4053 107.7138 119.7011 119.7447 120.5542 109.0124 109.9011 109.821 109.3123 109.9082 108.8741 119.7272 122.9484 117.3195 119.718 120.4859 119.796 110.959 110.5808 110.6224 108.8258 108.8432 106.8961 120.0487 119.9478 120.0035 119.998 118.0227 121.9791 119.9991 117.9577 122.0432</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 6 6 1 1 1 18 18 18 19 19 19 2 2 13 13 2 2 12 12 3 3 3 23 23 23 24 24 24 10 10 25 25 10 10 26 26 7 7 17 17 7 7 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 10 10 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">10 10 10 11 11 11 9 18 19 9 18 19 9 18 19 12 13 14 23 24 16 17 16 17 20 21 22 20 21 22 20 21 22 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 15 30 15 30 15 31 15 31 12 30 12 30 13 31 13 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">-69.989 56.7628 179.9977 -48.6023 -175.6699 60.0013 175.4018 -64.2764 52.0456 65.3102 -174.368 -58.046 -59.9979 60.3239 176.6459 0.0029 179.9799 180.0 -60.2145 59.5333 -0.0031 179.96 179.9776 -0.0593 178.6777 -61.0486 58.4373 58.7834 179.0571 -61.457 -57.4484 62.8254 -177.6888 179.9873 0.8106 0.0105 -179.1663 -179.9835 0.0061 -0.0067 179.9829 179.9196 -59.2203 59.0097 59.7704 -179.3695 -61.1396 -59.6673 61.1928 179.4227 -0.0061 -179.832 179.2163 -0.6096 -0.0013 -179.9979 -179.991 0.0124 179.9613 -0.22 -0.0018 179.8169 -179.9575 0.0388 0.0056 -179.998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">160</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9045 NPrTT= 45548 LenC2= 7949 LenP2D= 25371.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 4.74D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 160</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="87">0.00124 0.00247 0.00579 0.00581 0.00896 0.01445 0.01685 0.01942 0.02152 0.02158 0.02161 0.02169 0.02183 0.02194 0.02218 0.02258 0.03132 0.04141 0.05056 0.05580 0.05602 0.05708 0.05776 0.05804 0.05810 0.07207 0.08182 0.09784 0.09831 0.11193 0.12108 0.13243 0.13647 0.13901 0.15215 0.15979 0.15994 0.15999 0.16010 0.16022 0.16026 0.16041 0.16176 0.16350 0.18256 0.21067 0.21997 0.22024 0.22244 0.22979 0.23413 0.24021 0.25020 0.25027 0.26008 0.26510 0.28403 0.30911 0.31466 0.34099 0.34188 0.34246 0.34272 0.34324 0.34352 0.34377 0.34397 0.34439 0.34644 0.34970 0.35151 0.35186 0.35332 0.36062 0.39857 0.42123 0.42521 0.43319 0.44008 0.46526 0.46660 0.47669 0.48620 0.54830 0.67337 0.80500 0.81501</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.17646448D-08.</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">0.00164427 0.00000178 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000132 0.00000001 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">3.36670 3.27803 2.99756 3.53002 2.65591 2.82414 2.44321 2.44510 2.79089 2.91427 2.08545 2.08488 2.08588 2.08664 2.08545 2.68317 2.67966 2.88313 2.09563 2.09038 2.65793 2.06795 2.65311 2.06642 2.08966 2.08360 2.08408 2.67008 2.67289 2.06562 2.06525 1.80390 2.03589 1.70619 1.93252 1.89706 2.06092 2.19432 2.11497 2.16149 2.06197 2.05973 1.94078 1.84661 1.87743 1.94898 1.96173 1.88286 1.91136 1.95113 1.94227 1.88687 1.88688 1.88333 2.15796 2.01005 2.11498 1.85005 1.90692 1.90716 1.94398 1.95173 1.90287 2.07650 2.09983 2.10676 2.08974 2.07632 2.11711 1.91898 1.92784 1.93237 1.89607 1.89565 1.89211 2.08184 2.07704 2.12431 2.08590 2.11421 2.08306 2.07487 2.12333 2.08498 -1.45312 0.67167 2.88585 -0.78282 -2.97567 1.01675 3.00794 -1.15601 0.85299 1.14061 -3.02334 -1.01435 -1.07866 1.04056 3.04956 -0.22809 2.93443 3.02264 -1.16392 0.91667 0.00185 3.14012 -3.14048 -0.00222 3.10640 -1.08604 1.02124 1.04814 3.13888 -1.03702 -1.07077 1.01997 3.12726 -3.13145 -0.00474 -0.01200 3.11472 3.12849 -0.00847 0.00726 -3.12970 3.13360 -1.05720 1.03888 1.06129 -3.12951 -1.03344 -1.07275 1.01963 3.11570 0.00713 -3.14075 -3.11953 0.01578 0.00229 -3.14125 3.13915 -0.00440 3.14052 0.00510 0.00235 -3.13307 3.13787 -0.00181 -0.00713 3.13637</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">-0.00001 -0.00004 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">0.00021 -0.00031 0.00012 0.00009 -0.00007 -0.00007 0.00000 0.00000 -0.00005 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00003 0.00003 -0.00006 0.00003 0.00020 0.00002 -0.00002 0.00000 -0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00011 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00008 -0.00004 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00071 -0.00066 -0.00073 0.00046 0.00040 0.00043 -0.00084 -0.00092 -0.00081 -0.00081 -0.00089 -0.00079 -0.00083 -0.00091 -0.00081 0.00026 0.00022 0.00122 0.00125 0.00126 0.00008 0.00007 0.00007 0.00006 -0.00004 -0.00004 -0.00002 0.00006 0.00006 0.00008 -0.00008 -0.00008 -0.00006 -0.00003 -0.00005 0.00001 0.00000 0.00005 0.00003 0.00001 -0.00001 0.00026 0.00024 0.00022 0.00017 0.00015 0.00013 0.00020 0.00019 0.00016 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">0.00001 -0.00003 -0.00003 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00006 0.00004 0.00001 0.00004 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00006 0.00003 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00009 0.00010 0.00011 0.00015 0.00015 0.00013 -0.00032 -0.00029 -0.00035 -0.00032 -0.00030 -0.00036 -0.00033 -0.00031 -0.00037 -0.00015 -0.00009 0.00083 0.00088 0.00083 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00006 -0.00003 0.00000 0.00002 0.00016 0.00014 0.00016 0.00011 0.00009 0.00010 0.00011 0.00009 0.00010 0.00005 0.00001 0.00003 -0.00002 0.00003 -0.00001 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00003 -0.00003 0.00002 -0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">0.00022 -0.00035 0.00009 0.00012 -0.00003 -0.00010 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00005 0.00003 0.00002 -0.00004 0.00000 0.00022 -0.00003 0.00002 0.00001 -0.00001 -0.00007 -0.00002 0.00000 0.00003 0.00007 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 0.00011 -0.00010 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00062 -0.00056 -0.00062 0.00061 0.00055 0.00056 -0.00116 -0.00121 -0.00117 -0.00114 -0.00119 -0.00115 -0.00117 -0.00121 -0.00118 0.00012 0.00013 0.00204 0.00213 0.00209 0.00005 0.00004 0.00004 0.00003 -0.00007 -0.00007 -0.00005 0.00003 0.00003 0.00004 -0.00008 -0.00009 -0.00007 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00042 0.00039 0.00038 0.00028 0.00024 0.00023 0.00031 0.00027 0.00026 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">3.36692 3.27769 2.99765 3.53014 2.65587 2.82404 2.44321 2.44508 2.79088 2.91428 2.08544 2.08487 2.08588 2.08663 2.08545 2.68319 2.67966 2.88313 2.09564 2.09036 2.65791 2.06795 2.65311 2.06642 2.08965 2.08360 2.08408 2.67010 2.67288 2.06562 2.06525 1.80389 2.03593 1.70614 1.93255 1.89708 2.06089 2.19432 2.11519 2.16146 2.06199 2.05974 1.94076 1.84654 1.87741 1.94898 1.96175 1.88294 1.91137 1.95113 1.94228 1.88687 1.88686 1.88334 2.15799 2.01006 2.11495 1.85005 1.90703 1.90706 1.94400 1.95174 1.90282 2.07652 2.09981 2.10676 2.08976 2.07631 2.11710 1.91898 1.92781 1.93241 1.89607 1.89566 1.89210 2.08184 2.07705 2.12429 2.08591 2.11423 2.08303 2.07488 2.12332 2.08498 -1.45373 0.67111 2.88523 -0.78222 -2.97512 1.01731 3.00679 -1.15722 0.85182 1.13948 -3.02453 -1.01549 -1.07983 1.03935 3.04839 -0.22798 2.93456 3.02468 -1.16178 0.91875 0.00190 3.14016 -3.14045 -0.00219 3.10633 -1.08611 1.02119 1.04816 3.13891 -1.03698 -1.07086 1.01989 3.12718 -3.13147 -0.00474 -0.01203 3.11469 3.12848 -0.00847 0.00726 -3.12969 3.13403 -1.05681 1.03925 1.06157 -3.12927 -1.03320 -1.07245 1.01990 3.11597 0.00715 -3.14074 -3.11951 0.01579 0.00231 -3.14124 3.13915 -0.00440 3.14051 0.00510 0.00235 -3.13306 3.13786 -0.00182 -0.00715 3.13636</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">0.000040 0.000006 0.008633 0.001644</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">-3.855678e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="31">1 1 1 1 2 3 5 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="31">2 3 4 8 10 11 7 7 15 9 18 19 20 21 22 12 13 14 23 24 16 25 17 26 27 28 29 16 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="31">1.7816 1.7347 1.5862 1.868 1.4054 1.4945 1.2929 1.2939 1.4769 1.5422 1.1036 1.1033 1.1038 1.1042 1.1036 1.4199 1.418 1.5257 1.109 1.1062 1.4065 1.0943 1.404 1.0935 1.1058 1.1026 1.1028 1.4129 1.4144 1.0931 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="31">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">2 2 2 3 3 4 1 1 5 5 6 1 1 1 9 9 18 8 8 8 20 20 21 2 2 12 3 3 3 14 14 23 10 10 16 10 10 17 11 11 11 27 27 28 7 7 16 12 12 15 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">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 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">3 4 8 4 8 8 10 11 6 15 15 9 18 19 18 19 19 20 21 22 21 22 22 12 13 13 14 23 24 23 24 24 16 25 25 17 26 26 27 28 29 28 29 29 16 17 17 15 30 30 15 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="53">103.3559 116.6478 97.7573 110.7252 108.6936 118.0822 125.7252 121.1791 123.8444 118.1419 118.0137 111.1982 105.8028 107.569 111.6681 112.3987 107.8802 109.5131 111.7918 111.2838 108.1097 108.1103 107.9068 123.642 115.1676 121.1793 106.0 109.2587 109.2721 111.3816 111.8259 109.0264 118.9749 120.3113 120.7083 119.7335 118.9643 121.3017 109.9497 110.4571 110.7165 108.637 108.6125 108.4099 119.2805 119.0054 121.7138 119.5133 121.1353 119.3504 118.8815 121.6581 119.4603</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="65">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 4 8 2 4 8 2 2 2 3 3 3 4 4 4 1 1 1 1 1 5 5 6 6 1 1 1 18 18 18 19 19 19 2 2 13 13 2 2 12 12 3 3 3 23 23 23 24 24 24 10 10 25 25 10 10 26 26 7 7 17 17 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">2 2 2 3 3 3 8 8 8 8 8 8 8 8 8 10 10 11 11 11 15 15 15 15 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">10 10 10 11 11 11 9 18 19 9 18 19 9 18 19 12 13 14 23 24 16 17 16 17 20 21 22 20 21 22 20 21 22 16 25 16 25 17 26 17 26 27 28 29 27 28 29 27 28 29 15 30 15 30 15 31 15 31 12 30 12 30 13 31 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">-83.2574 38.4841 165.3472 -44.8525 -170.4931 58.2556 172.3425 -66.2347 48.8725 65.3523 -173.2249 -58.1177 -61.8029 59.6199 174.7271 -13.0687 168.1304 173.1843 -66.6875 52.5211 0.1063 179.9155 -179.9364 -0.1272 177.9836 -62.2254 58.5129 60.0537 179.8448 -59.4169 -61.3508 58.4402 179.1785 -179.4191 -0.2714 -0.6876 178.4601 179.2491 -0.4855 0.4159 -179.3188 179.5423 -60.5729 59.5232 60.8076 -179.3076 -59.2116 -61.4643 58.4205 178.5166 0.4084 -179.9517 -178.7358 0.9042 0.1315 -179.9806 179.8598 -0.2522 179.9387 0.2923 0.1348 -179.5116 179.7868 -0.1036 -0.4088</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.3854"
                                 y3="0.6096"
                                 z3="0.3707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.1904"
                                 y3="0.8908"
                                 z3="-0.6779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.5274"
                                 y3="-1.0014"
                                 z3="0.4326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.2199"
                                 y3="1.2695"
                                 z3="1.7101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.5332"
                                 y3="-0.7216"
                                 z3="1.3299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.0280"
                                 y3="0.0501"
                                 z3="-0.6647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.1929"
                                 y3="-0.2152"
                                 z3="0.2334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.8358"
                                 y3="1.1725"
                                 z3="-0.5039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.1137"
                                 y3="0.8993"
                                 z3="0.2608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.1325"
                                 y3="0.6191"
                                 z3="-0.4541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.5988"
                                 y3="-1.7749"
                                 z3="-0.7517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.5255"
                                 y3="0.0568"
                                 z3="0.7560">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.0723"
                                 y3="0.9070"
                                 z3="-1.4384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.7268"
                                 y3="-3.2366"
                                 z3="-0.3791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.8205"
                                 y3="0.0659"
                                 z3="0.0016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.8732"
                                 y3="-0.2205"
                                 z3="0.9845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.4201"
                                 y3="0.6296"
                                 z3="-1.2099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.7412"
                                 y3="2.2524"
                                 z3="-0.6636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.8920"
                                 y3="0.7164"
                                 z3="-1.4967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.9806"
                                 y3="1.2762"
                                 z3="-0.2898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.2476"
                                 y3="-0.1745"
                                 z3="0.4231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.0900"
                                 y3="1.3839"
                                 z3="1.2417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.4692"
                                 y3="-1.4744"
                                 z3="-1.3404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.6966"
                                 y3="-1.6208"
                                 z3="-1.3502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.1746"
                                 y3="-0.1951"
                                 z3="1.5438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.7641"
                                 y3="1.3459"
                                 z3="-2.3832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.7860"
                                 y3="-3.8643"
                                 z3="-1.2726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.8693"
                                 y3="-3.5572"
                                 z3="0.2218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.6218"
                                 y3="-3.4025"
                                 z3="0.2296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.1491"
                                 y3="-0.6624"
                                 z3="1.9387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.1299"
                                 y3="0.8661"
                                 z3="-1.9985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 1 O 5 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.08446099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,11,8,16,17,12,13,15,10,7,5,6,4,3,2,1/E:(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,17.4/rA:31P4OOO1O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s2;s3;s10;s10;s11;s7;s12s15;s13s15;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9372322 0.1938842 0.1838448</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">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>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">0.74220 1.22737 0.95323 1.02675 1.03044 0.21384 1.83188 1.83041 1.83391 0.16446 0.16540 0.16412 0.59843 0.56872 0.61101 0.34076 0.24987 0.15391 1.13209 0.85960 0.91240 0.94912 1.02090 1.26836 1.23665 0.23592 0.48694 0.44041 1.13219 0.85957 0.91699 0.95903 1.30985 1.05332 1.13346 0.50276 0.26450 0.36282 1.13255 0.85913 0.95512 1.00451 1.20127 1.13425 1.05138 0.46714 0.43485 0.34898 1.13267 0.85889 0.98515 0.92027 1.34043 1.01958 0.96159 0.42618 0.33288 0.22510 1.13267 0.85889 0.98476 0.92015 1.16143 1.07757 1.08339 0.32797 0.36547 0.29455 1.15952 0.83050 0.89797 0.58207 1.02483 0.98133 0.96635 0.16889 0.26940 0.08964 1.17408 0.81424 0.71345 0.72391 0.88634 0.94940 0.92958 0.08990 0.27590 0.17034 1.17417 0.81438 0.72327 0.67804 0.86562 0.94073 0.92811 0.12642 0.19673 0.18771 1.17440 0.81399 0.78210 0.23498 0.77077 0.83219 0.95644 -0.07087 0.14784 -0.05450 1.17432 0.81424 0.74844 0.58249 0.98051 0.86516 0.77813 0.16634 0.05344 0.07434 1.17428 0.81405 0.75292 0.53264 0.94797 0.80595 0.90975 0.03966 0.20521 0.12020 1.17430 0.81408 0.74947 0.54490 0.91508 0.81377 0.92266 0.02802 0.22603 0.17270 1.17419 0.81433 0.72734 0.67366 0.94293 0.86187 0.93128 0.23365 0.10677 0.20154 1.17426 0.81398 0.76883 0.30484 0.80986 0.87685 0.94625 -0.06313 0.15051 -0.17417 1.17436 0.81398 0.75514 0.56879 0.92120 0.77530 0.93020 0.09825 0.19958 0.14856 1.17436 0.81405 0.75718 0.54266 0.94445 0.77065 0.91332 0.12239 0.18803 0.11797 0.50682 0.19749 0.51039 0.24071 0.51282 0.25323 0.51315 0.25723 0.50989 0.23126 0.52415 0.26710 0.52148 0.24923 0.51285 0.16240 0.51343 0.21743 0.51135 0.27451 0.51113 0.25164 0.51151 0.25613 0.50938 0.19721 0.50989 0.19661</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-6.8661 -1.1704 -4.8902</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5104</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-123.6514 -104.7058 -110.4872</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.1009 6.9992 -3.1634</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7033 8.2424 2.4609 6.1009 6.9992 -3.1634</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-158.9858 -14.8355 -22.7212 23.2533 22.1001 -40.4892 44.6306 -5.5495 -14.6374 5.8997</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6722.7929 -996.3497 -601.2248 41.0132 29.7180 32.0052 -6.7352 18.5251 -36.4107 -1122.9583 -1171.3104 -276.3846 16.2981 23.5236 41.8259</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="P"
                                 id="a1"
                                 x3="-2.494562"
                                 y3="0.415365"
                                 z3="0.545939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.153562"
                                 y3="0.70229"
                                 z3="-0.591349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.773567"
                                 y3="-1.29162"
                                 z3="0.414014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.246432"
                                 y3="0.828459"
                                 z3="2.057213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.867036"
                                 y3="-0.147783"
                                 z3="1.410934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.170203"
                                 y3="0.066648"
                                 z3="-0.840998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.418466"
                                 y3="0.030182"
                                 z3="0.211481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.827749"
                                 y3="1.315113"
                                 z3="-0.404072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.213311"
                                 y3="1.09648"
                                 z3="0.236784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.211752"
                                 y3="0.517847"
                                 z3="-0.313552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.824958"
                                 y3="-1.966496"
                                 z3="-0.918406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.729937"
                                 y3="0.330666"
                                 z3="0.995067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.067627"
                                 y3="0.556392"
                                 z3="-1.443489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.911388"
                                 y3="-3.462035"
                                 z3="-0.629257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.962727"
                                 y3="0.20106"
                                 z3="0.030405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.116939"
                                 y3="0.167164"
                                 z3="1.161736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.45236"
                                 y3="0.398764"
                                 z3="-1.273843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.537532"
                                 y3="2.379794"
                                 z3="-0.393931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.787511"
                                 y3="0.962987"
                                 z3="-1.448869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.973152"
                                 y3="1.668125"
                                 z3="-0.323781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.50695"
                                 y3="0.0321"
                                 z3="0.225234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.228786"
                                 y3="1.441384"
                                 z3="1.28496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.715594"
                                 y3="-1.610147"
                                 z3="-1.474806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.914802"
                                 y3="-1.710566"
                                 z3="-1.492644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.05908"
                                 y3="0.328326"
                                 z3="1.859627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.630816"
                                 y3="0.713723"
                                 z3="-2.433537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.961349"
                                 y3="-4.027519"
                                 z3="-1.578218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.02515"
                                 y3="-3.797384"
                                 z3="-0.065487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.810691"
                                 y3="-3.692988"
                                 z3="-0.034119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.553616"
                                 y3="0.019918"
                                 z3="2.152927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.140689"
                                 y3="0.423451"
                                 z3="-2.122364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 1 O 5 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.08446099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,11,8,16,17,12,13,15,10,7,5,6,4,3,2,1/E:(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,17.4/rA:31P4OOO1O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s2;s3;s10;s10;s11;s7;s12s15;s13s15;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.781581 0.000000 1.734660 2.758776 0.000000 1.586243 2.867955 2.733625 0.000000 7.433604 6.401512 7.789803 7.209171 0.000000 7.797039 6.360533 8.156190 7.999154 2.282343 0.000000 6.931824 5.669547 7.315294 6.961669 1.292893 1.293890 0.000000 1.868008 2.749891 2.928416 2.965691 9.001866 9.094653 8.368394 0.000000 2.819768 4.162060 3.418593 3.491156 10.224490 10.489973 9.690653 1.542167 0.000000 2.841367 1.405445 3.565902 3.429239 5.008850 5.006797 4.267308 4.118422 5.483520 0.000000 2.815445 3.165904 1.494471 4.123200 8.240165 8.249986 7.598063 3.469739 4.052224 3.969814 0.000000 3.256729 2.490460 3.904353 3.199175 4.185385 4.812152 3.782796 4.868185 6.040170 1.419872 4.644956 0.000000 4.082511 2.383508 4.649757 4.828242 4.804071 4.175402 3.774116 5.061694 6.524200 1.418014 4.668286 2.472154 0.000000 4.072967 4.520286 2.412076 5.105646 8.697731 8.820916 8.162670 4.869453 5.179666 5.068840 1.525685 5.502931 5.713431 0.000000 5.485773 4.193048 5.939724 5.624670 2.377802 2.377049 1.476876 6.894958 8.227512 2.790434 6.252667 2.435718 2.426939 6.954038 0.000000 4.659050 3.749113 5.157925 4.503132 2.779267 3.652872 2.493747 6.253707 7.446592 2.434993 5.770775 1.406516 2.835446 6.454674 1.412946 0.000000 5.271045 3.682472 5.746005 5.775744 3.652040 2.772062 2.491508 6.405932 7.844189 2.440627 5.794038 2.849444 1.403963 6.640109 1.414434 2.469451 0.000000 2.414565 2.921696 3.836104 3.175168 8.960075 9.020819 8.317759 1.103573 2.202937 4.186937 4.435434 4.933511 5.062989 5.880000 6.868793 6.268084 6.370050 0.000000 2.439439 2.782263 3.095426 3.832184 9.182236 9.022948 8.424070 1.103273 2.211820 4.181053 3.128861 5.174939 4.872136 4.584777 6.952302 6.504700 6.267773 1.784019 0.000000 3.798212 4.922690 4.420608 4.501402 11.127283 11.269721 10.533522 2.175735 1.103798 6.290969 4.845119 6.961290 7.215419 5.982162 9.062432 8.361174 8.573398 2.538433 2.557356 0.000000 3.053560 4.479726 3.042902 3.823783 10.443075 10.730315 9.925426 2.204964 1.104202 5.764529 3.534880 6.291307 6.803277 4.435772 8.473602 7.682380 8.107545 3.126282 2.574032 1.787551 0.000000 3.012449 4.546894 3.775706 3.141097 10.220907 10.702737 9.808839 2.198108 1.103572 5.745226 4.716658 6.068287 6.918993 5.751354 8.379332 7.456440 8.162998 2.561177 3.127292 1.787048 1.785070 0.000000 3.110792 3.562564 2.134599 4.536562 9.172106 9.064808 8.467419 3.117082 3.535325 4.615292 1.108962 5.443324 5.251102 2.188878 7.081391 6.642938 6.489974 4.137587 2.574270 4.143489 2.965816 4.383822 0.000000 3.001920 2.685831 2.132683 4.376998 7.540980 7.333514 6.785612 3.741535 4.663752 3.298230 1.106180 4.165331 3.746518 2.192320 5.455665 5.179434 4.854817 4.535578 3.264482 5.408512 4.346437 5.350922 1.803678 0.000000 2.873054 2.760007 3.569021 2.367395 4.852262 5.786660 4.670067 4.604945 5.569720 2.186764 4.615339 1.094312 3.461179 5.420798 3.434154 2.178947 3.943524 4.714092 5.113238 6.553637 5.808587 5.434213 5.396692 4.392153 0.000000 4.328312 2.564721 4.870295 5.334657 5.785128 4.853959 4.670079 4.935504 6.436687 2.169866 4.628344 3.451360 1.093504 5.765379 3.430983 3.928521 2.182226 4.930610 4.533577 6.998168 6.723529 6.977940 5.021038 3.639042 4.348181 0.000000 4.946630 5.158788 3.389601 6.108026 9.234229 9.133884 8.609857 5.538320 5.883956 5.685799 2.168356 6.264277 6.104346 1.105801 7.454074 7.133843 6.999491 6.541268 5.060082 6.563912 5.119866 6.576318 2.534417 2.543788 6.317844 6.009542 0.000000 4.282691 4.613378 2.658741 5.094433 7.937356 8.203978 7.499810 5.431540 5.848559 4.866876 2.172398 5.075044 5.515389 1.102594 6.393407 5.863498 6.254268 6.368101 5.261254 6.747239 5.183860 6.287423 3.102867 2.530566 5.007151 5.745598 1.793818 0.000000 4.352841 5.166169 2.653868 5.221499 9.484703 9.769461 9.035559 5.021776 4.997973 5.830031 2.175869 6.153561 6.621294 1.102848 7.813255 7.174094 7.583215 6.089562 4.866226 5.788063 4.101322 5.487507 2.534334 3.106716 5.893416 6.700992 1.793749 1.788865 0.000000 5.312522 4.662602 5.755244 4.868610 2.435279 3.976468 2.692022 6.995541 8.071911 3.437408 6.504459 2.182432 3.928127 7.052008 2.169166 1.093081 3.449134 7.011248 7.353381 9.030861 8.287876 7.958626 7.424322 6.020924 2.530584 5.021372 7.792177 6.360680 7.685912 0.000000 6.235059 4.567532 6.659813 6.830371 3.973761 2.426548 2.689648 7.232338 8.706771 3.443745 6.538372 3.941917 2.185436 7.345339 2.171531 3.449502 1.092884 7.170313 6.981737 9.372631 8.969171 9.093633 7.180771 5.523456 5.036032 2.545692 7.572456 6.980836 8.344310 4.334236 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8494490 0.1774516 0.1684730</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= 199 199 199 199 199 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 9045 NPrTT= 45548 LenC2= 7815 LenP2D= 24674.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 5.54D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31.</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">-1159.71708825966</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.80818374197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091095482310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1157.17273011741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.635453624559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.08523207420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.912501956789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.28044335091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.195211276709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.27895914018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001484210732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.33830099398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059341853804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36195232232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023651328331</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36552323117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003570908857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36581749044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000294259269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36584098016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023489722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36585186781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010887644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36586707382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015206011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588579961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018725796</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36589179881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005999197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588865855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003140257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588839143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000267123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588853525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588875718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000221929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588908038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000323196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588909391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588909413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588909420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.36588909420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1160.36588909</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.157428790346e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.502989276717e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.797152017515e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   939524096 MDV=   712072524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072524 LenY=   712029647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.70134587e+00 -4.60471378e-01 -1.92394215e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056515187 0.018688480 -0.009416056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033089164 0.016187937 -0.060815917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001236004 -0.043335877 0.031850612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012770028 0.032172048 0.082225848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007371001 -0.020938109 0.047259234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029700811 0.013429016 -0.041649188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000941795 -0.000212597 0.000578922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012951757 0.015385321 -0.026447642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005074091 -0.004141106 0.008361248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005100976 -0.000960921 0.002940877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001041098 -0.025293619 -0.021580891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011516469 -0.010674041 0.015831015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002642994 0.005105147 -0.012181651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159883 -0.002340507 0.006922086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020165401 0.004326616 -0.002806200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006499996 -0.004980528 0.013011910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000069931 0.006713956 -0.016081480</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003420112 0.005348108 -0.001220919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001741755 -0.002126695 -0.006763362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004353852 0.002000638 -0.003029064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003518988 -0.006658019 0.002173868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001261354 0.002226163 0.005847040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007702259 0.003263023 -0.007957929</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006806511 0.001721254 -0.007266369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006215347 0.001439926 0.003484252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003313200 0.002180031 -0.003354215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000307520 -0.003444079 -0.005992310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005329440 -0.001769192 0.001847823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005591138 -0.000880920 0.002047465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006181131 -0.001399682 0.001764486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006573047 -0.001031771 0.000416505</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082225848</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017924814</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41156589931</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41157120766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005308351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41157060326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000604405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41157130583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000702572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41157130197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41157130886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41157130978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41157130984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41157130982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1160.41157131</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.155568971012e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.391626053685e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.743085521247e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886341.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148392 IEndB=      148392 NGot=   939524096 MDV=   712072524</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072524 LenY=   712029647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-76.512063 -18.827016 -18.807564 -18.794031 -18.793872 -18.762701 -14.205576 -10.005053 -9.979065 -9.973146 -9.954072 -9.942598 -9.941049 -9.937637 -9.932914 -9.924047 -9.908212 -6.482991 -4.700665 -4.699367 -4.696896 -1.102734 -0.996368 -0.955640 -0.947116 -0.899801 -0.817393 -0.748933 -0.735319 -0.712544 -0.709158 -0.653790 -0.616744 -0.591372 -0.585730 -0.559702 -0.534258 -0.504671 -0.486250 -0.464068 -0.463014 -0.459758 -0.450288 -0.434486 -0.427479 -0.422634 -0.408449 -0.403969 -0.397571 -0.390954 -0.376316 -0.374490 -0.361525 -0.356767 -0.347494 -0.343917 -0.340199 -0.331675 -0.321950 -0.302169 -0.270734 -0.265448 -0.261621 -0.256363 -0.254123 -0.250805 -0.236830 -0.232531 -0.132517 -0.068612 -0.061068 -0.042345 -0.025718 0.017679 0.038878 0.053979 0.058837 0.066854 0.079463 0.086840 0.093798 0.100909 0.109312 0.123020 0.130655 0.136023 0.139421 0.144754 0.148938 0.154794 0.156939 0.161196 0.165760 0.166831 0.175632 0.180431 0.191975 0.208691 0.218876 0.226974 0.243249 0.245826 0.247200 0.252532 0.256158 0.266677 0.277291 0.281223 0.299531 0.304642 0.312273 0.315315 0.322946 0.326314 0.333475 0.341082 0.359013 0.362725 0.370134 0.380017 0.385114 0.398609 0.400743 0.407808 0.431651 0.438976 0.446654 0.463176 0.476631 0.493040 0.502953 0.532012 0.538454 0.544614 0.579347 0.592732 0.603428 0.620955 0.628734 0.642979 0.658903 0.677588 0.692724 0.700026 0.716494 0.737682 0.748095 0.785662 0.795678 0.810103 0.821882 0.832441 0.861551 0.870939 0.885141 0.891754 0.907719 0.920323 0.923535 0.946181 0.957731 0.994172 1.014795 1.028109 1.029902 1.055503 1.061503 1.069562 1.074621 1.084223 1.092296 1.106003 1.156714 1.184261 1.234091 1.257741 1.270391 1.338947 1.367616 1.436449 1.528974 1.541750 1.588490 1.745723 1.748018 4.655021 4.727646 4.781956 6.262610 22.229557 22.465454 22.499247 22.506215 22.545684 22.588946 22.597749 22.604005 22.680294 22.742048 31.348971 41.447338 41.453692 41.480992 41.541353 41.560057 166.631191</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">106.132778 29.116454 29.117779 29.116858 29.117008 29.118676 22.046908 15.957780 15.960400 15.954694 15.955513 15.954633 15.954420 15.954453 15.954091 15.957489 15.956549 15.606735 14.672570 14.671155 14.674545 2.492549 2.525204 2.628857 2.816758 2.800324 1.627057 1.652934 1.768018 1.638072 1.570961 1.986096 1.831159 1.523374 1.545631 1.907768 1.559792 1.741233 2.303484 1.500223 1.687780 1.618006 1.040410 1.149520 2.275469 1.319471 1.293147 1.704445 1.554738 1.465088 1.665541 1.394176 1.282597 1.370693 1.233087 1.334019 1.520268 1.606521 1.878900 2.112233 2.113577 1.927978 2.253338 1.691032 2.232914 2.347278 1.755911 2.585369 2.486951 1.597901 3.018208 2.046475 2.507636 2.168065 1.927847 1.453539 2.144969 1.850225 1.800322 1.324356 2.007855 1.703426 1.332783 1.661834 1.415985 1.330866 1.290173 1.471368 1.256159 1.214455 1.711931 1.566899 1.093768 1.819351 1.618743 1.576536 1.255592 1.956464 1.848369 1.154166 1.508564 1.751915 1.448859 1.800810 1.396263 1.509880 1.379590 1.736374 1.465247 1.552573 1.471824 1.861398 1.862950 1.428931 1.896575 1.685864 1.657765 1.670310 1.911550 2.649860 2.047080 2.065124 2.319930 2.249554 2.006635 2.109008 2.076937 1.905048 2.152119 2.293334 2.448225 2.142763 2.542511 2.225224 2.712087 2.997939 2.594779 2.354251 2.195033 2.258395 2.612538 2.654294 2.342425 2.433935 2.555991 2.361272 2.631677 2.705788 2.670463 2.729615 2.246395 2.857997 2.623344 2.813618 2.766966 2.793696 2.787433 3.057545 2.971006 2.930946 2.907252 2.920538 2.867698 2.765816 2.792690 2.629501 2.696570 2.687738 2.717277 2.709323 2.828993 2.776890 3.068984 2.625680 2.739758 2.635031 2.786171 2.818485 4.015262 2.998853 4.871328 4.856827 5.010101 5.407411 5.372014 11.462896 11.530494 11.467214 25.467960 57.409538 57.404172 57.409408 57.409448 57.406827 57.389989 57.384230 57.382006 57.397741 57.383105 80.066727 105.850812 105.851056 105.847543 105.841157 105.838671 431.484171</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.155568971012D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3900.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T02:05:56.000+02:00</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">1.293314 -0.542386 -0.494483 -0.589165 -0.202745 -0.206849 0.029517 -0.727147 -0.635188 0.412654 -0.237420 -0.302626 -0.361016 -0.667562 0.391921 -0.385354 -0.345065 0.295693 0.248898 0.233949 0.229626 0.258853 0.208751 0.229286 0.324750 0.269143 0.214146 0.237235 0.232359 0.293418 0.293492</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="63">-18.76270 -14.20558 -10.00505 -9.97906 -9.97315 -9.95407 -9.94260 -9.94105 -9.93764 -9.93291 -9.92405 -9.90821 -6.48299 -4.70066 -4.69937 -4.69690 -1.10273 -0.99637 -0.95564 -0.94712 -0.89980 -0.81739 -0.74893 -0.73532 -0.71254 -0.70916 -0.65379 -0.61674 -0.59137 -0.58573 -0.55970 -0.53426 -0.50467 -0.48625 -0.46407 -0.46301 -0.45976 -0.45029 -0.43449 -0.42748 -0.42263 -0.40845 -0.40397 -0.39757 -0.39095 -0.37632 -0.37449 -0.36153 -0.35677 -0.34749 -0.34392 -0.34020 -0.33167 -0.32195 -0.30217 -0.27073 -0.26545 -0.26162 -0.25636 -0.25412 -0.25081 -0.23683 -0.23253</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.13252 -0.06861 -0.06107 -0.04235 -0.02572 0.01768 0.03888 0.05398 0.05884 0.06685 0.07946 0.08684 0.09380 0.10091 0.10931 0.12302 0.13065 0.13602 0.13942 0.14475 0.14894 0.15479 0.15694 0.16120 0.16576 0.16683 0.17563 0.18043 0.19197 0.20869 0.21888 0.22697 0.24325 0.24583 0.24720 0.25253 0.25616 0.26668 0.27729 0.28122 0.29953 0.30464 0.31227 0.31532 0.32295 0.32631 0.33347 0.34108 0.35901 0.36273 0.37013 0.38002 0.38511 0.39861 0.40074 0.40781 0.43165 0.43898 0.44665 0.46318 0.47663 0.49304 0.50295 0.53201 0.53845 0.54461 0.57935 0.59273 0.60343 0.62096 0.62873 0.64298 0.65890 0.67759 0.69272 0.70003 0.71649 0.73768 0.74809 0.78566 0.79568 0.81010 0.82188 0.83244 0.86155 0.87094 0.88514 0.89175 0.90772 0.92032 0.92354 0.94618 0.95773 0.99417 1.01480 1.02811 1.02990 1.05550 1.06150 1.06956 1.07462 1.08422 1.09230 1.10600 1.15671 1.18426 1.23409 1.25774 1.27039 1.33895 1.36762 1.43645 1.52897 1.54175 1.58849 1.74572 1.74802 4.65502 4.72765 4.78196 6.26261 22.22956 22.46545 22.49925 22.50622 22.54568 22.58895 22.59775 22.60400 22.68029 22.74205 31.34897 41.44734 41.45369 41.48099 41.54135 41.56006 166.63119</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                           <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>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   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  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">0.74231 1.22721 0.95544 1.02548 1.03930 0.33738 1.82863 1.82824 1.83129 0.16572 0.16591 0.16444 0.54647 0.53884 0.58256 0.34667 0.28240 0.12762 1.13236 0.85939 0.93262 0.95469 0.98377 1.25240 1.18479 0.26984 0.50827 0.46911 1.13248 0.85932 0.93990 0.96886 1.29485 1.01386 1.07796 0.51354 0.33962 0.35544 1.13273 0.85903 0.96668 1.01844 1.17939 1.17563 0.95603 0.48810 0.48268 0.34368 1.13276 0.85883 0.99087 0.93033 1.31385 1.04058 0.93171 0.42440 0.37060 0.21884 1.13276 0.85883 0.99041 0.93043 1.20611 1.05092 1.02955 0.36770 0.37721 0.27360 1.15967 0.83047 0.89466 0.64657 1.00407 0.96180 0.94236 0.17608 0.31052 0.05207 1.17424 0.81426 0.71527 0.75472 0.85816 0.92270 0.91209 0.09875 0.23784 0.18745 1.17422 0.81442 0.72240 0.69160 0.84625 0.93721 0.92938 0.11505 0.20208 0.19888 1.17452 0.81402 0.78052 0.30915 0.75142 0.79510 0.96291 -0.05485 0.18963 -0.10351 1.17446 0.81423 0.75025 0.60832 0.96886 0.86510 0.73143 0.17790 0.06747 0.07118 1.17433 0.81410 0.75017 0.55917 0.93151 0.77804 0.92401 0.03801 0.23554 0.09214 1.17435 0.81410 0.75040 0.55432 0.91175 0.78581 0.92948 0.04973 0.24397 0.14125 1.17422 0.81436 0.72736 0.67952 0.94176 0.84970 0.92669 0.23678 0.10027 0.20053 1.17437 0.81404 0.76656 0.35921 0.77543 0.85668 0.94959 -0.06909 0.22110 -0.22869 1.17439 0.81403 0.75608 0.57009 0.92006 0.73870 0.95061 0.08615 0.21191 0.12183 1.17439 0.81408 0.75704 0.55133 0.93594 0.74266 0.93302 0.11042 0.21149 0.10375 0.50332 0.20582 0.50534 0.23363 0.50797 0.25635 0.50798 0.25796 0.50647 0.24005 0.51619 0.27990 0.51404 0.25238 0.50329 0.18916 0.51031 0.22750 0.50630 0.28353 0.50750 0.25137 0.50797 0.25761 0.50578 0.20564 0.50642 0.20466</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">1.264078 -0.547243 -0.495835 -0.602388 -0.212762 -0.217527 0.021730 -0.675464 -0.631466 0.381114 -0.229216 -0.297017 -0.355153 -0.651204 0.380794 -0.343869 -0.334117 0.290869 0.261027 0.235676 0.234053 0.253482 0.203915 0.233578 0.307544 0.262192 0.210169 0.241127 0.234420 0.288576 0.288919</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">-3.21899475e+00 -1.44154440e-01 -1.90389909e+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">-8.1819 -0.3664 -4.8392</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.5129</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4079 8.9397 0.6546</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.7565 9.6028 1.1538 0.4079 8.9397 0.6546</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-210.6999 -7.3679 -42.0527 13.3883 21.5838 -46.4263 42.6608 -3.5603 -14.9906 -3.2181</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7324.5751 -1014.8066 -726.3985 -171.2180 27.0483 -99.8322 -62.7162 37.3003 -93.7016 -1176.9467 -1298.3950 -305.3870 -6.4587 31.9668 -15.3706</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">-1160.4115713</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.01E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.112E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-7.9972117,7.1394109,0.8578008,0.3032993,6.6464324,0.4866822</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H14N1O5P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.2189948 -0.1441544 -1.9038991</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="-2.49456196"
                        y3="0.41536494"
                        z3="0.54593874">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009682 -0.000056441 -0.000015076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000026209 0.000020294 0.000000795</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000014166 0.000031847 -0.000011110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012922 0.000002557 0.000021882</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000538 -0.000005671 -0.000020354</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008779 -0.000008114 0.000005363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000021830 -0.000003916 -0.000003951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025207 0.000014247 -0.000010751</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000010166 0.000000959 0.000000712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000020867 -0.000017017 0.000002256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006338 0.000011879 0.000023600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000001746 0.000003240 0.000000838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000011372 -0.000003386 -0.000000633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008443 -0.000001914 -0.000002179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000009362 -0.000002610 -0.000010910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000539 -0.000005456 -0.000005821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007626 -0.000002430 0.000002438</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002416 0.000000803 0.000009963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006227 0.000003469 0.000005414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000062 0.000005350 0.000009049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000282 0.000004277 0.000005547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001625 0.000002587 0.000007561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000701 0.000006958 -0.000003804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002274 0.000000596 0.000001485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000000849 -0.000002356 -0.000001232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000359 0.000000269 -0.000001652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000004149 0.000004482 0.000000356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000003491 0.000001082 -0.000000575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000002982 0.000001688 0.000000892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003002 -0.000005248 -0.000004484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003678 -0.000002024 -0.000005620</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.15356248"
                        y3="0.70228954"
                        z3="-0.59134933"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.77356741"
                        y3="-1.29161952"
                        z3="0.41401383"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.24643191"
                        y3="0.82845863"
                        z3="2.05721342"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.86703567"
                        y3="-0.14778273"
                        z3="1.41093352"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.17020327"
                        y3="0.06664767"
                        z3="-0.84099823"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.41846601"
                        y3="0.03018223"
                        z3="0.21148096"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.82774882"
                        y3="1.31511322"
                        z3="-0.40407208"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.2133107"
                        y3="1.09648019"
                        z3="0.23678421"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.21175243"
                        y3="0.5178473"
                        z3="-0.31355186"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.82495834"
                        y3="-1.96649609"
                        z3="-0.91840626"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.72993673"
                        y3="0.33066606"
                        z3="0.99506705"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.06762656"
                        y3="0.55639224"
                        z3="-1.44348934"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.9113881"
                        y3="-3.46203496"
                        z3="-0.62925664"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.96272694"
                        y3="0.20105954"
                        z3="0.03040545"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.11693896"
                        y3="0.16716359"
                        z3="1.16173617"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.4523598"
                        y3="0.39876404"
                        z3="-1.27384261"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.53753216"
                        y3="2.3797943"
                        z3="-0.39393119"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.78751147"
                        y3="0.96298707"
                        z3="-1.44886864"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.97315245"
                        y3="1.66812511"
                        z3="-0.3237807"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.50695013"
                        y3="0.03209996"
                        z3="0.22523396"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.22878615"
                        y3="1.44138417"
                        z3="1.28495997"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.71559413"
                        y3="-1.61014721"
                        z3="-1.47480551"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.91480228"
                        y3="-1.71056578"
                        z3="-1.49264402"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.05907971"
                        y3="0.32832557"
                        z3="1.85962739"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.63081609"
                        y3="0.71372295"
                        z3="-2.43353711"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.9613489"
                        y3="-4.02751921"
                        z3="-1.57821761"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.02514953"
                        y3="-3.79738379"
                        z3="-0.06548739"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.81069058"
                        y3="-3.69298773"
                        z3="-0.03411856"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.55361643"
                        y3="0.01991763"
                        z3="2.15292655"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.14068888"
                        y3="0.42345108"
                        z3="-2.12236413"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.08446099999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,11,8,16,17,12,13,15,10,7,5,6,4,3,2,1/E:(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,17.4/rA:31P4OOO1O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s2;s3;s10;s10;s11;s7;s12s15;s13s15;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s16;s17;/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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066067</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H14NO5P)]</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="-2.49456"
                        y3="0.41537"
                        z3="0.54594"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.15356"
                        y3="0.70229"
                        z3="-0.59135"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.77357"
                        y3="-1.29162"
                        z3="0.41401"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.24643"
                        y3="0.82846"
                        z3="2.05721"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.86704"
                        y3="-0.14778"
                        z3="1.41093"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.1702"
                        y3="0.06665"
                        z3="-0.8410"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.41847"
                        y3="0.03018"
                        z3="0.21148"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.82775"
                        y3="1.31511"
                        z3="-0.40407"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.21331"
                        y3="1.09648"
                        z3="0.23678"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.21175"
                        y3="0.51785"
                        z3="-0.31355"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.82496"
                        y3="-1.9665"
                        z3="-0.91841"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.72994"
                        y3="0.33067"
                        z3="0.99507"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.06763"
                        y3="0.55639"
                        z3="-1.44349"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.91139"
                        y3="-3.46204"
                        z3="-0.62926"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.96273"
                        y3="0.20106"
                        z3="0.03041"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.11694"
                        y3="0.16716"
                        z3="1.16174"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.45236"
                        y3="0.39876"
                        z3="-1.27384"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.53753"
                        y3="2.37979"
                        z3="-0.39393"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.78751"
                        y3="0.96299"
                        z3="-1.44887"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.97315"
                        y3="1.66813"
                        z3="-0.32378"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.50695"
                        y3="0.0321"
                        z3="0.22523"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.22879"
                        y3="1.44138"
                        z3="1.28496"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.71559"
                        y3="-1.61015"
                        z3="-1.47481"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.9148"
                        y3="-1.71057"
                        z3="-1.49264"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.05908"
                        y3="0.32833"
                        z3="1.85963"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.63082"
                        y3="0.71372"
                        z3="-2.43354"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.96135"
                        y3="-4.02752"
                        z3="-1.57822"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.02515"
                        y3="-3.79738"
                        z3="-0.06549"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.81069"
                        y3="-3.69299"
                        z3="-0.03412"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.55362"
                        y3="0.01992"
                        z3="2.15293"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.14069"
                        y3="0.42345"
                        z3="-2.12236"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 10 H 14 N 1 O 5 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.08446099999986</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/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,11,8,16,17,12,13,15,10,7,5,6,4,3,2,1/E:(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,17.4/rA:31P4OOO1O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s2;s3;s10;s10;s11;s7;s12s15;s13s15;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s16;s17;/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-26603.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=000066067-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000066067</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000170 0.000045 0.119570 0.031023</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.937694e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1332.5599894847</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">476</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">68</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">68</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-2.494562"
                                 y3="0.415365"
                                 z3="0.545939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.153562"
                                 y3="0.70229"
                                 z3="-0.591349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.773567"
                                 y3="-1.29162"
                                 z3="0.414014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.246432"
                                 y3="0.828459"
                                 z3="2.057213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.867036"
                                 y3="-0.147783"
                                 z3="1.410934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.170203"
                                 y3="0.066648"
                                 z3="-0.840998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.418466"
                                 y3="0.030182"
                                 z3="0.211481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.827749"
                                 y3="1.315113"
                                 z3="-0.404072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-5.213311"
                                 y3="1.09648"
                                 z3="0.236784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.211752"
                                 y3="0.517847"
                                 z3="-0.313552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.824958"
                                 y3="-1.966496"
                                 z3="-0.918406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.729937"
                                 y3="0.330666"
                                 z3="0.995067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.067627"
                                 y3="0.556392"
                                 z3="-1.443489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.911388"
                                 y3="-3.462035"
                                 z3="-0.629257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.962727"
                                 y3="0.20106"
                                 z3="0.030405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.116939"
                                 y3="0.167164"
                                 z3="1.161736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.45236"
                                 y3="0.398764"
                                 z3="-1.273843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.537532"
                                 y3="2.379794"
                                 z3="-0.393931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.787511"
                                 y3="0.962987"
                                 z3="-1.448869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.973152"
                                 y3="1.668125"
                                 z3="-0.323781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.50695"
                                 y3="0.0321"
                                 z3="0.225234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.228786"
                                 y3="1.441384"
                                 z3="1.28496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.715594"
                                 y3="-1.610147"
                                 z3="-1.474806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.914802"
                                 y3="-1.710566"
                                 z3="-1.492644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.05908"
                                 y3="0.328326"
                                 z3="1.859627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.630816"
                                 y3="0.713723"
                                 z3="-2.433537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.961349"
                                 y3="-4.027519"
                                 z3="-1.578218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.02515"
                                 y3="-3.797384"
                                 z3="-0.065487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.810691"
                                 y3="-3.692988"
                                 z3="-0.034119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.553616"
                                 y3="0.019918"
                                 z3="2.152927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.140689"
                                 y3="0.423451"
                                 z3="-2.122364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 1 O 5 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.08446099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,11,8,16,17,12,13,15,10,7,5,6,4,3,2,1/E:(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,17.4/rA:31P4OOO1O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s2;s3;s10;s10;s11;s7;s12s15;s13s15;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 1.781581 0.000000 1.734660 2.758777 0.000000 1.586242 2.867955 2.733626 0.000000 7.433605 6.401512 7.789803 7.209171 0.000000 7.797039 6.360532 8.156190 7.999154 2.282343 0.000000 6.931824 5.669547 7.315293 6.961669 1.292894 1.293890 0.000000 1.868008 2.749891 2.928416 2.965690 9.001866 9.094653 8.368394 0.000000 2.819768 4.162061 3.418594 3.491156 10.224491 10.489973 9.690653 1.542167 0.000000 2.841366 1.405444 3.565901 3.429238 5.008851 5.006797 4.267308 4.118421 5.483520 0.000000 2.815445 3.165904 1.494470 4.123200 8.240165 8.249986 7.598063 3.469739 4.052224 3.969813 0.000000 3.256729 2.490460 3.904353 3.199176 4.185385 4.812152 3.782796 4.868185 6.040171 1.419872 4.644955 0.000000 4.082512 2.383508 4.649757 4.828242 4.804071 4.175401 3.774115 5.061695 6.524201 1.418015 4.668286 2.472153 0.000000 4.072967 4.520287 2.412076 5.105647 8.697731 8.820916 8.162670 4.869453 5.179666 5.068839 1.525685 5.502932 5.713431 0.000000 5.485773 4.193047 5.939724 5.624670 2.377802 2.377049 1.476876 6.894958 8.227513 2.790434 6.252667 2.435718 2.426938 6.954038 0.000000 4.659050 3.749112 5.157925 4.503132 2.779267 3.652871 2.493747 6.253707 7.446592 2.434993 5.770775 1.406516 2.835446 6.454674 1.412946 0.000000 5.271045 3.682472 5.746005 5.775744 3.652041 2.772062 2.491508 6.405932 7.844190 2.440628 5.794038 2.849444 1.403963 6.640109 1.414434 2.469452 0.000000 2.414565 2.921696 3.836105 3.175167 8.960075 9.020818 8.317758 1.103573 2.202937 4.186937 4.435434 4.933511 5.062989 5.880000 6.868792 6.268084 6.370050 0.000000 2.439440 2.782264 3.095427 3.832184 9.182236 9.022947 8.424069 1.103274 2.211821 4.181052 3.128861 5.174939 4.872136 4.584776 6.952302 6.504700 6.267772 1.784020 0.000000 3.798211 4.922690 4.420608 4.501401 11.127283 11.269721 10.533522 2.175734 1.103798 6.290968 4.845119 6.961290 7.215419 5.982161 9.062431 8.361173 8.573398 2.538432 2.557356 0.000000 3.053559 4.479726 3.042902 3.823782 10.443076 10.730314 9.925426 2.204964 1.104202 5.764529 3.534880 6.291307 6.803277 4.435772 8.473602 7.682380 8.107545 3.126282 2.574032 1.787551 0.000000 3.012449 4.546894 3.775706 3.141096 10.220907 10.702737 9.808839 2.198108 1.103572 5.745225 4.716657 6.068287 6.918993 5.751354 8.379332 7.456440 8.162998 2.561177 3.127292 1.787048 1.785070 0.000000 3.110792 3.562565 2.134600 4.536562 9.172107 9.064808 8.467418 3.117081 3.535325 4.615292 1.108963 5.443324 5.251102 2.188879 7.081391 6.642938 6.489974 4.137587 2.574269 4.143488 2.965817 4.383823 0.000000 3.001920 2.685832 2.132683 4.376998 7.540980 7.333514 6.785612 3.741536 4.663753 3.298229 1.106180 4.165331 3.746518 2.192319 5.455665 5.179434 4.854817 4.535578 3.264482 5.408512 4.346437 5.350922 1.803678 0.000000 2.873054 2.760006 3.569021 2.367395 4.852262 5.786660 4.670067 4.604945 5.569721 2.186763 4.615339 1.094312 3.461178 5.420799 3.434154 2.178947 3.943524 4.714092 5.113238 6.553637 5.808587 5.434213 5.396692 4.392153 0.000000 4.328312 2.564721 4.870295 5.334656 5.785128 4.853959 4.670079 4.935504 6.436687 2.169866 4.628344 3.451360 1.093504 5.765379 3.430983 3.928521 2.182226 4.930610 4.533577 6.998167 6.723529 6.977940 5.021037 3.639042 4.348180 0.000000 4.946630 5.158788 3.389601 6.108026 9.234229 9.133884 8.609857 5.538320 5.883955 5.685798 2.168357 6.264277 6.104346 1.105801 7.454074 7.133843 6.999491 6.541268 5.060082 6.563911 5.119866 6.576318 2.534416 2.543787 6.317844 6.009542 0.000000 4.282691 4.613379 2.658741 5.094433 7.937357 8.203979 7.499811 5.431540 5.848559 4.866876 2.172398 5.075044 5.515390 1.102594 6.393408 5.863499 6.254269 6.368100 5.261254 6.747238 5.183859 6.287422 3.102867 2.530566 5.007151 5.745599 1.793819 0.000000 4.352841 5.166170 2.653868 5.221500 9.484704 9.769461 9.035560 5.021776 4.997973 5.830031 2.175869 6.153561 6.621294 1.102848 7.813256 7.174095 7.583216 6.089562 4.866226 5.788063 4.101322 5.487508 2.534334 3.106716 5.893417 6.700992 1.793749 1.788865 0.000000 5.312522 4.662601 5.755244 4.868610 2.435280 3.976468 2.692022 6.995541 8.071911 3.437409 6.504459 2.182432 3.928126 7.052008 2.169167 1.093082 3.449135 7.011247 7.353381 9.030860 8.287875 7.958625 7.424322 6.020924 2.530583 5.021372 7.792177 6.360680 7.685912 0.000000 6.235059 4.567532 6.659813 6.830371 3.973761 2.426548 2.689648 7.232338 8.706771 3.443746 6.538372 3.941917 2.185436 7.345339 2.171530 3.449501 1.092883 7.170313 6.981737 9.372631 8.969171 9.093633 7.180771 5.523456 5.036032 2.545692 7.572456 6.980837 8.344311 4.334237 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H14NO5P</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="-2.186312"
                                 y3="-0.685665"
                                 z3="-0.240867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.834879"
                                 y3="-0.457573"
                                 z3="0.897392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.536974"
                                 y3="0.92707"
                                 z3="-0.774877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.920407"
                                 y3="-1.641466"
                                 z3="-1.478568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.145404"
                                 y3="-0.214786"
                                 z3="-1.37343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.456425"
                                 y3="0.471051"
                                 z3="0.781096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.704241"
                                 y3="0.06801"
                                 z3="-0.191493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.480825"
                                 y3="-1.19882"
                                 z3="1.004269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.874105"
                                 y3="-1.299428"
                                 z3="0.350871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.521573"
                                 y3="-0.341969"
                                 z3="0.548182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.617261"
                                 y3="2.062479"
                                 z3="0.193544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.031944"
                                 y3="-0.655813"
                                 z3="-0.739086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.377858"
                                 y3="0.093193"
                                 z3="1.591338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.76645"
                                 y3="3.324957"
                                 z3="-0.650024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.256913"
                                 y3="-0.076055"
                                 z3="0.064728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.410901"
                                 y3="-0.515646"
                                 z3="-0.978076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.754797"
                                 y3="0.226708"
                                 z3="1.351911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.146046"
                                 y3="-2.172265"
                                 z3="1.402013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.455864"
                                 y3="-0.46849"
                                 z3="1.830832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-5.609435"
                                 y3="-1.638705"
                                 z3="1.100904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.212291"
                                 y3="-0.325847"
                                 z3="-0.045403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.874628"
                                 y3="-2.023447"
                                 z3="-0.481995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.492331"
                                 y3="1.914833"
                                 z3="0.858564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.697369"
                                 y3="2.08442"
                                 z3="0.807508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.36193"
                                 y3="-1.01441"
                                 z3="-1.526492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.94766"
                                 y3="0.31441"
                                 z3="2.572024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.84055"
                                 y3="4.211235"
                                 z3="0.007103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.894887"
                                 y3="3.450233"
                                 z3="-1.313648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.674438"
                                 y3="3.272341"
                                 z3="-1.273773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.841391"
                                 y3="-0.746602"
                                 z3="-1.955913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.443215"
                                 y3="0.559191"
                                 z3="2.132891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 14 N 1 O 5 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">245.08446099999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,11,8,16,17,12,13,15,10,7,5,6,4,3,2,1/E:(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,17.4/rA:31P4OOO1O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s2;s3;s10;s10;s11;s7;s12s15;s13s15;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8494489 0.1774516 0.1684730</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= 9045 NPrTT= 45548 LenC2= 7815 LenP2D= 24674.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 206 RedAO= T EigKep= 5.54D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31.</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">-1159.74575754013</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.80960334381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063845803672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1152.61273227398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.196871069827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.89042323848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.277690964503</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1159.98221864881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091795410326</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.30819035427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.325971705460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.33639332060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028202966330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.39392860963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057535289028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.39589753883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001968929200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.40993657400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014039035173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41137912675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001442552752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41146857252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089445773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41150592704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037354517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41154708080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041153760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41157219408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025113283</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151544419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000056749898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151478404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000660149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151570417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000920131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151565307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000051097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151583624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000183171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151595048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151595206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151595219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151595225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1160.41151595223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1160.41151595</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.155569170127e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.391626423680e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.743085748116e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=231886681.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148732 IEndB=      148732 NGot=   939524096 MDV=   712072184</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072184 LenY=   712029307</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523576 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=231747237.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 9.77D-15 1.04D-09 XBig12= 5.86D+02 1.96D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 9.77D-15 1.04D-09 XBig12= 2.09D+02 2.48D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 9.77D-15 1.04D-09 XBig12= 1.03D+00 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 9.77D-15 1.04D-09 XBig12= 6.53D-04 3.40D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.77D-15 1.04D-09 XBig12= 1.38D-07 3.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">13 vectors produced by pass 5 Test12= 9.77D-15 1.04D-09 XBig12= 1.42D-11 4.78D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.77D-15 1.04D-09 XBig12= 3.74D-15 7.21D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 457 with 96 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 168.87 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">244.750 11.064 119.278 -7.812 14.159 142.573</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">417.370 28.490 202.284 -17.315 69.470 360.923</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">PT1814.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T02:13:37.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-76.51206 -18.82700 -18.80757 -18.79403 -18.79387 -18.76270 -14.20558 -10.00504 -9.97907 -9.97314 -9.95406 -9.94259 -9.94104 -9.93763 -9.93292 -9.92404 -9.90822 -6.48299 -4.70066 -4.69936 -4.69689 -1.10274 -0.99636 -0.95564 -0.94712 -0.89980 -0.81739 -0.74893 -0.73532 -0.71255 -0.70916 -0.65379 -0.61674 -0.59137 -0.58573 -0.55970 -0.53425 -0.50467 -0.48625 -0.46406 -0.46301 -0.45975 -0.45028 -0.43448 -0.42748 -0.42264 -0.40845 -0.40397 -0.39757 -0.39095 -0.37632 -0.37448 -0.36153 -0.35676 -0.34749 -0.34392 -0.34020 -0.33167 -0.32195 -0.30217 -0.27073 -0.26545 -0.26162 -0.25637 -0.25412 -0.25081 -0.23683 -0.23253</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.13252 -0.06861 -0.06106 -0.04234 -0.02572 0.01769 0.03890 0.05398 0.05884 0.06686 0.07947 0.08684 0.09380 0.10091 0.10933 0.12303 0.13067 0.13603 0.13942 0.14476 0.14893 0.15479 0.15694 0.16120 0.16576 0.16684 0.17564 0.18043 0.19199 0.20870 0.21888 0.22699 0.24323 0.24583 0.24720 0.25257 0.25616 0.26670 0.27728 0.28124 0.29954 0.30464 0.31230 0.31534 0.32295 0.32636 0.33347 0.34106 0.35904 0.36276 0.37018 0.38003 0.38515 0.39867 0.40075 0.40782 0.43166 0.43898 0.44664 0.46319 0.47663 0.49305 0.50296 0.53200 0.53846 0.54463 0.57934 0.59273 0.60342 0.62097 0.62873 0.64299 0.65889 0.67758 0.69273 0.70000 0.71650 0.73768 0.74809 0.78565 0.79566 0.81012 0.82188 0.83244 0.86154 0.87096 0.88512 0.89175 0.90774 0.92032 0.92354 0.94617 0.95773 0.99421 1.01482 1.02813 1.02991 1.05551 1.06150 1.06956 1.07463 1.08424 1.09228 1.10601 1.15673 1.18430 1.23409 1.25774 1.27043 1.33898 1.36762 1.43644 1.52900 1.54175 1.58849 1.74577 1.74803 4.65503 4.72765 4.78195 6.26261 22.22957 22.46545 22.49926 22.50623 22.54569 22.58895 22.59776 22.60400 22.68030 22.74206 31.34896 41.44734 41.45369 41.48100 41.54137 41.56005 166.63119</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">1.264367 -0.547385 -0.495962 -0.602438 -0.212770 -0.217532 0.021701 -0.675415 -0.631550 0.381323 -0.229261 -0.297065 -0.355267 -0.651266 0.380828 -0.343842 -0.334080 0.290855 0.261017 0.235683 0.234068 0.253488 0.203945 0.233564 0.307567 0.262201 0.210188 0.241133 0.234445 0.288571 0.288891</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">P O O O O O N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">1.264367 -0.547385 -0.495962 -0.602438 -0.212770 -0.217532 0.021701 -0.123543 0.091689 0.381323 0.208248 0.010502 -0.093066 0.034499 0.380828 -0.055271 -0.045189</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">-3.22270437e+00 7.44648495e-01 1.75089263e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44749924e+02 1.10644285e+01 1.19277734e+02 -7.81196052e+00 1.41587301e+01 1.42572546e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
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                        y3="0.70229"
                        z3="-0.591349"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.773567"
                        y3="-1.29162"
                        z3="0.414014"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.246432"
                        y3="0.828459"
                        z3="2.057213"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.867036"
                        y3="-0.147783"
                        z3="1.410934"/>
                  <atom elementType="O"
                        id="a6"
                        x3="5.170203"
                        y3="0.066648"
                        z3="-0.840998"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.418466"
                        y3="0.030182"
                        z3="0.211481"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.827749"
                        y3="1.315113"
                        z3="-0.404072"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-5.213311"
                        y3="1.09648"
                        z3="0.236784"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.211752"
                        y3="0.517847"
                        z3="-0.313552"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.824958"
                        y3="-1.966496"
                        z3="-0.918406"/>
                  <atom elementType="C"
                        id="a12"
                        x3="0.729937"
                        y3="0.330666"
                        z3="0.995067"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.067627"
                        y3="0.556392"
                        z3="-1.443489"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.911388"
                        y3="-3.462035"
                        z3="-0.629257"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.962727"
                        y3="0.20106"
                        z3="0.030405"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.116939"
                        y3="0.167164"
                        z3="1.161736"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.45236"
                        y3="0.398764"
                        z3="-1.273843"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.537532"
                        y3="2.379794"
                        z3="-0.393931"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.787511"
                        y3="0.962987"
                        z3="-1.448869"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-5.973152"
                        y3="1.668125"
                        z3="-0.323781"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-5.50695"
                        y3="0.0321"
                        z3="0.225234"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.228786"
                        y3="1.441384"
                        z3="1.28496"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.715594"
                        y3="-1.610147"
                        z3="-1.474806"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.914802"
                        y3="-1.710566"
                        z3="-1.492644"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.05908"
                        y3="0.328326"
                        z3="1.859627"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.630816"
                        y3="0.713723"
                        z3="-2.433537"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.961349"
                        y3="-4.027519"
                        z3="-1.578218"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.02515"
                        y3="-3.797384"
                        z3="-0.065487"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.810691"
                        y3="-3.692988"
                        z3="-0.034119"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.553616"
                        y3="0.019918"
                        z3="2.152927"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.140689"
                        y3="0.423451"
                        z3="-2.122364"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">245.08446099999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H14NO5P/c1-3-15-17(14,4-2)16-10-7-5-9(6-8-10)11(12)13/h5-8H,3-4H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,9,11,8,16,17,12,13,15,10,7,5,6,4,3,2,1/E:(5,6)(7,8)(12,13)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1,17.4/rA:31P4OOO1O1O1NCCC3CC3C3CC3C3C3HHHHHHHHHHHHHH/rB:s1;s1;s1;;;s5s6;s1;s8;s2;s3;s10;s10;s11;s7;s12s15;s13s15;s8;s8;s9;s9;s9;s11;s11;s12;s13;s14;s14;s14;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
