<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149846</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Jul-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="0.5797"
                        y3="-2.6302"
                        z3="0.2354"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7470"
                        y3="-2.3204"
                        z3="-0.6513"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2442"
                        y3="-3.1610"
                        z3="1.6053"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.2950"
                        y3="2.7166"
                        z3="-1.2315"/>
                  <atom elementType="O" id="a5" x3="4.5708" y3="2.6725" z3="0.9459"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-4.5085"
                        y3="2.2626"
                        z3="1.4071"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-4.9468"
                        y3="2.3412"
                        z3="-0.7425"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.0770"
                        y3="2.2028"
                        z3="-0.1077"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.3358"
                        y3="1.8470"
                        z3="0.2358"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.6113"
                        y3="-1.2038"
                        z3="0.1344"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.3307"
                        y3="-3.9376"
                        z3="-0.7494"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8692"
                        y3="-0.6124"
                        z3="-1.1039"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.1728"
                        y3="-0.6626"
                        z3="1.2924"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.6239"
                        y3="-1.3021"
                        z3="-0.4347"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6856"
                        y3="0.5156"
                        z3="-1.1838"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.9893"
                        y3="0.4655"
                        z3="1.2125"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.2456"
                        y3="1.0547"
                        z3="-0.0257"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.8307"
                        y3="-0.8236"
                        z3="0.8592"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.3154"
                        y3="-0.7368"
                        z3="-1.5062"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.4204"
                        y3="0.7853"
                        z3="0.0105"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.7290"
                        y3="0.2200"
                        z3="1.0817"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.2137"
                        y3="0.3069"
                        z3="-1.2835"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2895"
                        y3="-4.2327"
                        z3="-0.3143"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.6751"
                        y3="-4.8127"
                        z3="-0.7722"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.5001"
                        y3="-3.6078"
                        z3="-1.7780"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.4371"
                        y3="-1.0243"
                        z3="-2.0114"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.9793"
                        y3="-1.1140"
                        z3="2.2612"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.8630"
                        y3="0.9478"
                        z3="-2.1653"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.4084"
                        y3="0.8580"
                        z3="2.1354"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.3173"
                        y3="-1.2429"
                        z3="1.7167"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.1572"
                        y3="-1.1052"
                        z3="-2.5161"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.8662"
                        y3="0.5662"
                        z3="2.1030"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.7346"
                        y3="0.7229"
                        z3="-2.1422"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <formula concise="C 13 H 11 N 2 O 6 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.1226609999998</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/C13H11N2O6P/c1-22(20,13-8-4-11(5-9-13)15(18)19)21-12-6-2-10(3-7-12)14(16)17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,21,22,15,16,18,19,12,13,20,17,14,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1,22.4/rA:33P4OO1O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s1;s1;s10;s10;s2;s12;s13;s8s15s16;s14;s14;s9;s18s20;s19s20;s11;s11;s11;s12;s13;s15;s16;s18;s19;s21;s22;/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-15374.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=000149846.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000149846</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">31 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 2 4 5 6 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 10 11 14 8 8 9 9 17 20 12 13 23 24 25 15 26 16 27 18 19 17 28 17 29 21 30 22 31 21 22 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.6255 1.507 1.7632 1.8009 1.3612 1.2548 1.2548 1.2548 1.2548 1.4199 1.4198 1.3963 1.3961 1.0935 1.0937 1.0934 1.3947 1.0862 1.3949 1.0862 1.395 1.3949 1.3948 1.087 1.395 1.0869 1.3948 1.0838 1.3949 1.0866 1.3947 1.395 1.0871 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">2 2 2 3 3 10 1 4 4 5 6 6 7 1 1 12 1 1 1 23 23 24 10 10 15 10 10 16 2 2 18 12 12 17 13 13 17 8 8 15 14 14 21 14 14 22 9 9 21 18 18 20 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">3 10 11 10 11 11 14 5 17 17 7 20 20 12 13 13 23 24 25 24 25 25 15 26 26 16 27 27 18 19 19 17 28 28 17 29 29 15 16 16 21 30 30 22 31 31 21 22 22 20 32 32 20 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">112.4139 106.9827 100.3944 117.8571 109.5262 108.1791 125.5608 122.0303 118.9831 118.9867 122.0251 118.9814 118.9935 120.0991 120.0916 119.8093 110.1201 110.0177 111.1049 108.5404 108.6558 108.3374 120.0971 120.4529 119.45 120.094 120.4683 119.4377 119.9814 120.0194 119.9992 120.0028 117.9575 122.0397 119.9988 117.9763 122.0248 119.978 120.024 119.998 120.0054 122.0682 117.9247 119.9875 120.2887 119.7238 120.0553 119.9444 120.0002 120.0012 117.9969 122.0018 120.0064 117.9553 122.0382</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">3 10 11 2 2 3 3 11 11 2 2 2 3 3 3 10 10 10 1 1 4 4 5 5 6 6 7 7 1 1 13 13 1 1 12 12 10 10 26 26 10 10 27 27 2 2 19 19 2 2 18 18 12 12 28 28 13 13 29 29 14 14 30 30 14 14 31 31 9 9 22 22 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 17 17 17 17 20 20 20 20 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">14 14 14 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 18 19 15 16 15 16 21 22 21 22 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 21 30 21 30 22 31 22 31 8 16 8 16 8 15 8 15 20 32 20 32 20 33 20 33 18 32 18 32 19 33 19 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">70.8806 -59.9984 -172.8084 -47.3866 132.6247 -175.1459 4.8654 60.0018 -119.987 176.7326 -63.6715 56.2974 -64.8193 54.7766 174.7456 64.8446 -175.5595 -55.5906 -30.0036 149.9791 -0.0008 179.9677 179.9821 -0.0495 0.0054 179.951 179.9768 -0.0776 -179.9767 0.0619 0.0121 -179.9493 179.9757 -0.0117 -0.0131 179.9995 -0.0111 -179.9909 179.9507 -0.029 0.0131 -179.9958 -179.9994 -0.0083 179.9896 -0.4915 0.0069 179.5258 -179.9876 -0.0432 -0.0049 179.9395 179.9795 0.0111 -0.0416 179.99 -179.9805 -0.0121 0.0288 179.9972 -0.0086 179.9018 -179.5472 0.3632 0.0047 179.9984 -179.94 0.0536 179.9539 0.0473 0.0083 -179.8983 -179.9521 0.0545 -0.0064 -179.9998</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 12561 NPrTT= 64755 LenC2= 10597 LenP2D= 33492.</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= 250 RedAO= T EigKep= 4.57D-04 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 14 out of a maximum of 175</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="93">0.00229 0.00718 0.01323 0.01427 0.01429 0.01828 0.01932 0.01942 0.01966 0.02141 0.02144 0.02151 0.02153 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02162 0.02182 0.02207 0.02682 0.05912 0.06304 0.06414 0.09362 0.09735 0.09851 0.11239 0.13222 0.14448 0.15863 0.15978 0.15994 0.15999 0.16000 0.16003 0.16008 0.16022 0.16050 0.16466 0.18907 0.21295 0.22003 0.22258 0.22312 0.22719 0.23252 0.23769 0.24978 0.24995 0.24998 0.25014 0.25058 0.25125 0.25692 0.26033 0.27315 0.27386 0.31334 0.34362 0.34409 0.34567 0.35155 0.35161 0.35165 0.35173 0.35230 0.35257 0.35333 0.35623 0.40279 0.42219 0.42336 0.42361 0.42512 0.42640 0.45424 0.46040 0.46354 0.46443 0.46478 0.46512 0.46723 0.47642 0.52841 0.67459 0.76988 0.81476 0.81499 0.81547</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.62610315D-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">0.00197528 0.00000131 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000070 0.00000005 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">3.37818 3.02497 3.52417 3.50567 2.65655 2.43667 2.43551 2.44283 2.44386 2.81872 2.79254 2.67427 2.67381 2.08089 2.08014 2.07952 2.66233 2.06947 2.66386 2.06998 2.68329 2.67937 2.66763 2.06532 2.66581 2.06536 2.65839 2.06790 2.65347 2.06648 2.66927 2.67258 2.06569 2.06532 2.04816 1.78190 1.67320 1.95445 2.04035 1.93375 2.17566 2.17281 2.05481 2.05557 2.16301 2.06082 2.05936 2.11920 2.05028 2.11370 1.90184 1.88598 1.91877 1.91596 1.92586 1.91495 2.08921 2.10342 2.09028 2.08846 2.08434 2.11033 2.15472 2.01403 2.11402 2.06697 2.12949 2.08672 2.06753 2.12804 2.08762 2.06986 2.07288 2.14044 2.07758 2.09999 2.10543 2.08992 2.07719 2.11606 2.08069 2.07788 2.12460 2.08513 2.11557 2.08244 2.07503 2.12300 2.08514 0.75558 -1.38784 2.92714 -0.72539 2.41130 -2.93123 0.20546 1.03984 -2.10665 3.04027 -1.16189 0.92763 -1.06555 1.01548 3.10500 1.20195 -3.00022 -0.91069 -0.36701 2.80562 -0.00409 3.14129 3.13927 0.00147 0.00575 -3.14025 -3.13659 0.00059 -3.13813 0.02857 0.00855 -3.10794 3.13792 -0.01473 -0.00857 3.12198 -0.00011 -3.13708 3.11657 -0.02040 0.00015 3.14158 -3.13023 0.01121 -3.12245 -0.00146 -0.01360 3.10738 3.11796 -0.01786 0.00662 -3.12921 3.13704 -0.00850 -0.00906 3.12858 -3.13707 0.00848 0.00468 -3.13296 0.00943 3.14068 -3.11149 0.01976 0.00441 -3.14140 3.14010 -0.00571 3.13859 0.00714 0.00153 -3.12992 3.13757 0.00009 -0.00855 3.13717</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">0.00007 -0.00005 -0.00003 -0.00001 -0.00003 0.00003 0.00003 0.00002 0.00003 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -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 0.00000 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="165">0.00005 -0.00004 -0.00005 0.00001 0.00025 -0.00002 -0.00002 -0.00003 -0.00002 0.00012 0.00009 0.00001 0.00005 0.00000 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00006 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00006 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00007 0.00012 -0.00003 -0.00009 0.00008 0.00001 -0.00015 0.00005 -0.00002 -0.00002 0.00007 -0.00004 -0.00003 0.00010 -0.00002 -0.00007 0.00008 -0.00006 0.00003 0.00008 -0.00003 -0.00010 0.00004 0.00001 -0.00006 0.00004 -0.00003 -0.00001 0.00002 -0.00009 0.00007 0.00000 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00006 0.00012 -0.00007 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00004 -0.00001 -0.00004 0.00005 0.00085 0.00091 0.00089 0.00041 0.00049 0.00047 0.00054 0.00043 0.00050 -0.00031 -0.00020 -0.00034 -0.00038 -0.00027 -0.00041 -0.00043 -0.00032 -0.00046 -0.00008 -0.00010 -0.00010 -0.00010 0.00013 0.00013 0.00011 0.00009 0.00012 0.00010 0.00001 0.00002 -0.00007 -0.00006 -0.00004 -0.00011 0.00003 -0.00004 0.00006 0.00006 0.00006 0.00005 0.00001 0.00000 0.00008 0.00007 -0.00006 -0.00014 -0.00004 -0.00012 0.00006 0.00002 0.00004 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00008 0.00009 0.00000 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">0.00001 -0.00003 -0.00004 -0.00003 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 0.00013 -0.00003 -0.00005 -0.00020 0.00001 -0.00001 0.00000 -0.00006 0.00006 -0.00001 -0.00005 0.00007 -0.00002 -0.00007 0.00006 -0.00003 -0.00006 0.00003 0.00006 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00005 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 -0.00002 0.00000 0.00002 0.00004 -0.00006 0.00003 -0.00003 0.00002 0.00002 0.00000 0.00004 -0.00004 0.00071 0.00059 0.00066 0.00098 0.00094 0.00095 0.00091 0.00093 0.00089 -0.00064 -0.00072 -0.00062 -0.00068 -0.00075 -0.00066 -0.00057 -0.00064 -0.00055 0.00014 0.00008 0.00014 0.00015 -0.00003 -0.00002 0.00009 0.00010 0.00010 0.00011 0.00004 -0.00006 0.00009 -0.00002 0.00001 -0.00008 -0.00003 -0.00012 -0.00008 -0.00005 0.00003 0.00005 -0.00002 0.00001 0.00007 0.00010 -0.00003 -0.00012 0.00003 -0.00005 0.00005 0.00012 -0.00001 0.00006 0.00002 0.00002 0.00000 -0.00001 0.00003 0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00006 0.00006 -0.00001 0.00009 -0.00009 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00009 0.00002 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">0.00006 -0.00007 -0.00010 -0.00002 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00012 0.00013 0.00001 0.00006 -0.00001 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00007 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00008 0.00000 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00008 0.00007 -0.00004 0.00004 0.00004 -0.00005 -0.00035 0.00006 -0.00004 -0.00002 0.00001 0.00003 -0.00003 0.00005 0.00004 -0.00009 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00004 0.00006 -0.00003 -0.00002 0.00005 0.00001 -0.00006 0.00000 -0.00008 0.00008 -0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00008 -0.00004 -0.00005 0.00003 0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00004 0.00005 -0.00001 0.00000 0.00001 0.00156 0.00151 0.00155 0.00139 0.00142 0.00142 0.00145 0.00136 0.00140 -0.00095 -0.00092 -0.00096 -0.00106 -0.00102 -0.00107 -0.00100 -0.00096 -0.00101 0.00007 -0.00002 0.00004 0.00004 0.00010 0.00011 0.00021 0.00020 0.00022 0.00021 0.00005 -0.00004 0.00002 -0.00008 -0.00004 -0.00020 0.00000 -0.00016 -0.00001 0.00001 0.00008 0.00010 -0.00001 0.00002 0.00014 0.00017 -0.00009 -0.00026 -0.00001 -0.00017 0.00010 0.00014 0.00002 0.00006 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00015 0.00015 -0.00001 0.00006 -0.00005 0.00002 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00007 -0.00001 -0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">3.37824 3.02491 3.52408 3.50565 2.65675 2.43667 2.43551 2.44281 2.44385 2.81884 2.79267 2.67429 2.67387 2.08089 2.08015 2.07953 2.66235 2.06949 2.66385 2.07000 2.68321 2.67936 2.66761 2.06532 2.66581 2.06536 2.65846 2.06791 2.65349 2.06647 2.66924 2.67259 2.06568 2.06532 2.04808 1.78197 1.67316 1.95450 2.04039 1.93370 2.17530 2.17287 2.05477 2.05554 2.16301 2.06084 2.05933 2.11925 2.05032 2.11361 1.90185 1.88598 1.91877 1.91598 1.92587 1.91491 2.08927 2.10339 2.09026 2.08852 2.08435 2.11027 2.15472 2.01394 2.11410 2.06695 2.12945 2.08677 2.06752 2.12804 2.08763 2.06987 2.07286 2.14045 2.07754 2.10007 2.10539 2.08988 2.07723 2.11607 2.08072 2.07783 2.12463 2.08511 2.11553 2.08250 2.07502 2.12300 2.08516 0.75714 -1.38634 2.92869 -0.72400 2.41272 -2.92981 0.20691 1.04120 -2.10526 3.03932 -1.16281 0.92666 -1.06660 1.01445 3.10393 1.20095 -3.00118 -0.91170 -0.36694 2.80560 -0.00405 3.14134 3.13937 0.00157 0.00595 -3.14005 -3.13638 0.00080 -3.13807 0.02852 0.00856 -3.10803 3.13788 -0.01492 -0.00857 3.12182 -0.00013 -3.13707 3.11665 -0.02029 0.00014 -3.14159 -3.13008 0.01138 -3.12254 -0.00172 -0.01361 3.10721 3.11807 -0.01772 0.00664 -3.12915 3.13704 -0.00850 -0.00908 3.12856 -3.13705 0.00850 0.00467 -3.13297 0.00942 3.14067 -3.11134 0.01991 0.00439 -3.14134 3.14005 -0.00569 3.13860 0.00716 0.00155 -3.12990 3.13757 0.00003 -0.00855 3.13709</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">0.000068 0.000011 0.007326 0.001976</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.205186e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 1 1 2 4 5 6 7 8 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 18 18 19 19 20 20 21 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">2 3 10 11 14 8 8 9 9 17 20 12 13 23 24 25 15 26 16 27 18 19 17 28 17 29 21 30 22 31 21 22 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.7877 1.6007 1.8649 1.8551 1.4058 1.2894 1.2888 1.2927 1.2932 1.4916 1.4777 1.4152 1.4149 1.1012 1.1008 1.1004 1.4088 1.0951 1.4097 1.0954 1.4199 1.4179 1.4117 1.0929 1.4107 1.0929 1.4068 1.0943 1.4042 1.0935 1.4125 1.4143 1.0931 1.0929</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">2 2 2 3 3 10 1 4 4 5 6 6 7 1 1 12 1 1 1 23 23 24 10 10 15 10 10 16 2 2 18 12 12 17 13 13 17 8 8 15 14 14 21 14 14 22 9 9 21 18 18 20 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">3 10 11 10 11 11 14 5 17 17 7 20 20 12 13 13 23 24 25 24 25 25 15 26 26 16 27 27 18 19 19 17 28 28 17 29 29 15 16 16 21 30 30 22 31 31 21 22 22 20 32 32 20 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="55">117.3512 102.0953 95.8671 111.9818 116.9032 110.7955 124.656 124.4928 117.7318 117.7753 123.9311 118.0762 117.9926 121.4214 117.4721 121.1059 108.9672 108.0586 109.9373 109.7766 110.3438 109.7185 119.703 120.517 119.7644 119.6602 119.4238 120.9129 123.4562 115.3953 121.1243 118.4285 122.0109 119.5601 118.4606 121.9278 119.6116 118.5944 118.7671 122.6382 119.0367 120.3205 120.632 119.7437 119.0144 121.2411 119.2147 119.054 121.7308 119.469 121.2132 119.3152 118.8905 121.639 119.47</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">3 10 11 2 2 3 3 11 11 2 2 2 3 3 3 10 10 10 1 1 4 4 5 5 6 6 7 7 1 1 13 13 1 1 12 12 10 10 26 26 10 10 27 27 2 2 19 19 2 2 18 18 12 12 28 28 13 13 29 29 14 14 30 30 14 14 31 31 9 9 22 22 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">2 2 2 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 17 17 17 17 20 20 20 20 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">14 14 14 12 13 12 13 12 13 23 24 25 23 24 25 23 24 25 18 19 15 16 15 16 21 22 21 22 15 26 15 26 16 27 16 27 17 28 17 28 17 29 17 29 21 30 21 30 22 31 22 31 8 16 8 16 8 15 8 15 20 32 20 32 20 33 20 33 18 32 18 32 19 33 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">43.2914 -79.5176 167.7127 -41.5617 138.1573 -167.947 11.772 59.5786 -120.7024 174.1946 -66.5716 53.1492 -61.0513 58.1825 177.9033 68.8665 -171.8997 -52.1789 -21.0281 160.75 -0.2345 179.9828 179.8668 0.084 0.3294 -179.923 -179.7135 0.0341 -179.8014 1.6367 0.4898 -178.0721 179.7893 -0.8438 -0.4908 178.8762 -0.0065 -179.7415 178.5663 -1.1687 0.0086 -180.0005 -179.3487 0.6421 -178.903 -0.0837 -0.7794 178.0399 178.6462 -1.0232 0.3791 -179.2903 179.7392 -0.487 -0.5191 179.2547 -179.7406 0.4859 0.2683 -179.5051 0.5405 179.9479 -178.275 1.1323 0.2525 -179.9889 179.9143 -0.327 179.828 0.4093 0.0874 -179.3313 179.7694 0.0054 -0.4896</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.5797"
                                 y3="-2.6302"
                                 z3="0.2354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.7470"
                                 y3="-2.3204"
                                 z3="-0.6513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.2442"
                                 y3="-3.1610"
                                 z3="1.6053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.2950"
                                 y3="2.7166"
                                 z3="-1.2315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="4.5708" y3="2.6725" z3="0.9459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.5085"
                                 y3="2.2626"
                                 z3="1.4071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-4.9468"
                                 y3="2.3412"
                                 z3="-0.7425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.0770"
                                 y3="2.2028"
                                 z3="-0.1077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.3358"
                                 y3="1.8470"
                                 z3="0.2358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.6113"
                                 y3="-1.2038"
                                 z3="0.1344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.3307"
                                 y3="-3.9376"
                                 z3="-0.7494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8692"
                                 y3="-0.6124"
                                 z3="-1.1039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.1728"
                                 y3="-0.6626"
                                 z3="1.2924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.6239"
                                 y3="-1.3021"
                                 z3="-0.4347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6856"
                                 y3="0.5156"
                                 z3="-1.1838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.9893"
                                 y3="0.4655"
                                 z3="1.2125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.2456"
                                 y3="1.0547"
                                 z3="-0.0257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.8307"
                                 y3="-0.8236"
                                 z3="0.8592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.3154"
                                 y3="-0.7368"
                                 z3="-1.5062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.4204"
                                 y3="0.7853"
                                 z3="0.0105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.7290"
                                 y3="0.2200"
                                 z3="1.0817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.2137"
                                 y3="0.3069"
                                 z3="-1.2835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2895"
                                 y3="-4.2327"
                                 z3="-0.3143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.6751"
                                 y3="-4.8127"
                                 z3="-0.7722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.5001"
                                 y3="-3.6078"
                                 z3="-1.7780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.4371"
                                 y3="-1.0243"
                                 z3="-2.0114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.9793"
                                 y3="-1.1140"
                                 z3="2.2612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.8630"
                                 y3="0.9478"
                                 z3="-2.1653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.4084"
                                 y3="0.8580"
                                 z3="2.1354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.3173"
                                 y3="-1.2429"
                                 z3="1.7167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.1572"
                                 y3="-1.1052"
                                 z3="-2.5161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.8662"
                                 y3="0.5662"
                                 z3="2.1030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.7346"
                                 y3="0.7229"
                                 z3="-2.1422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 N 2 O 6 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.1226609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N2O6P/c1-22(20,13-8-4-11(5-9-13)15(18)19)21-12-6-2-10(3-7-12)14(16)17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,21,22,15,16,18,19,12,13,20,17,14,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1,22.4/rA:33P4OO1O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s1;s1;s10;s10;s2;s12;s13;s8s15s16;s14;s14;s9;s18s20;s19s20;s11;s11;s11;s12;s13;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.625529 0.000000 1.506962 2.604099 0.000000 6.674093 7.150508 7.681315 0.000000 6.674752 7.467201 7.292736 2.195241 0.000000 7.155568 6.276128 7.214075 9.201627 9.100242 0.000000 7.497554 6.275122 7.920407 9.262338 9.671875 2.195237 0.000000 5.975510 6.635195 6.811393 1.254767 1.254803 8.718314 9.047159 0.000000 6.648869 5.570786 6.923294 8.797720 8.972916 1.254788 1.254841 8.427324 0.000000 1.763240 2.725014 2.804129 4.943426 4.943974 7.147562 7.506308 4.212269 6.684733 0.000000 1.800868 2.634729 2.707065 7.300539 7.554185 8.785740 8.878648 6.757104 8.157294 2.886780 0.000000 2.743730 3.156994 4.059033 4.121047 4.721323 7.432752 7.437218 3.713778 6.807751 1.396300 3.387124 0.000000 2.743477 3.879627 3.171657 4.721525 4.122300 7.294499 7.990766 3.714401 7.055237 1.396117 3.950152 2.415977 0.000000 2.658710 1.361177 3.332703 7.198487 7.488512 4.941683 4.940652 6.700113 4.209608 3.286344 3.971720 3.622880 4.219806 0.000000 4.042895 4.484328 5.220814 2.727058 3.569568 7.843459 7.860095 2.437341 7.286148 2.418286 4.674981 1.394732 2.789746 4.736768 0.000000 4.042803 5.019455 4.565235 3.570076 2.728198 7.712616 8.385819 2.438079 7.517950 2.418211 5.097774 2.789660 1.394871 5.207619 2.415988 0.000000 4.555621 5.265314 5.425928 2.305885 2.305957 7.977343 8.323719 1.419889 7.627172 2.792381 5.395706 2.415826 2.416073 5.425294 1.394785 1.394986 0.000000 3.076192 2.386719 3.213303 7.377550 7.294480 4.122552 4.721386 6.707825 3.714331 3.537973 4.720068 4.193760 4.030086 1.394957 5.134615 5.001900 5.484513 0.000000 3.872950 2.387158 4.702098 7.463164 8.065722 4.721589 4.120872 7.173551 3.713839 4.281195 4.910388 4.205734 5.289764 1.394937 5.165506 6.080847 6.027112 2.416110 0.000000 5.264696 4.150954 5.616579 8.049837 8.264126 2.305834 2.306021 7.631139 1.419832 5.412012 6.742120 5.583486 5.918071 2.789777 6.227546 6.529267 6.671540 2.415781 2.416235 0.000000 4.448298 3.658585 4.532685 7.805157 7.701966 2.728501 3.570131 7.188032 2.438131 4.665060 6.092596 5.158796 4.985080 2.416093 5.876884 5.725062 6.133425 1.394830 2.789939 1.394657 0.000000 5.032246 3.658824 5.685822 7.886059 8.435919 3.569397 2.726663 7.624385 2.437066 5.251027 6.241203 5.168485 6.048932 2.415948 5.903832 6.688227 6.622977 2.789603 1.394937 1.395001 2.415917 0.000000 2.406988 3.604274 3.002775 7.290820 7.380665 9.558501 9.785885 6.682327 9.008882 3.136164 1.093478 3.729168 3.916723 4.890564 4.843478 4.989381 5.380894 5.474953 5.903139 7.608467 6.852787 7.199481 0.000000 2.405757 2.872028 2.926823 8.366899 8.611421 9.037639 9.098622 7.825070 8.395045 3.836998 1.093678 4.379317 4.871243 4.209943 5.709843 6.095404 6.449117 4.985320 5.108308 6.980211 6.352394 6.449380 1.775489 0.000000 2.420045 2.824236 3.636431 6.936005 7.502733 8.983860 8.833198 6.572168 8.238201 3.073899 1.093381 3.092421 4.307445 4.108538 4.331387 5.268072 5.277900 5.079451 4.782735 6.834426 6.380848 6.147302 1.776533 1.773145 0.000000 2.891740 2.880979 4.366808 4.771810 5.677326 7.605262 7.327406 4.583374 6.827931 2.160329 3.176678 1.086245 3.403994 3.454400 2.148247 3.875869 3.396457 4.354210 3.797254 5.563995 5.335910 4.892021 3.728346 4.058107 2.594786 0.000000 2.891645 4.167825 2.762424 5.677580 4.773203 7.363590 8.302499 4.584015 7.262937 2.160270 4.178171 3.404060 1.086176 4.504032 3.875885 2.148183 3.396570 4.070140 5.725385 6.150589 5.033772 6.446015 4.056564 4.958108 4.771143 4.307800 0.000000 4.876362 5.099552 6.160988 2.459931 3.945977 8.296370 8.059708 2.698618 7.641764 3.388917 5.312236 2.132705 3.876268 5.309359 1.087019 3.414396 2.176166 5.858010 5.485264 6.651438 6.507163 6.173703 5.531065 6.317515 4.770848 2.438453 4.962444 0.000000 4.876380 5.927501 5.142522 3.946704 2.461401 8.073452 8.960556 2.699446 8.034876 3.388892 5.969647 3.876116 2.132975 6.049421 3.414201 1.086943 2.176131 5.648419 6.968969 7.152132 6.259793 7.472938 5.759183 6.934112 6.236961 4.962361 2.438634 4.336075 0.000000 2.778032 2.663395 2.475843 7.474452 7.112961 4.750594 5.662747 6.655806 4.566387 3.328949 4.511647 4.301988 3.563366 2.173943 5.246754 4.660435 5.397683 1.083835 3.411660 3.383451 2.129835 3.872908 5.106160 4.786204 5.073798 4.640392 3.343750 6.110974 5.188577 0.000000 4.169772 2.634930 5.194129 7.608366 8.457094 5.679981 4.775479 7.457111 4.586364 4.608304 4.827957 4.295237 5.783551 2.157639 5.277758 6.546451 6.329100 3.402727 1.086574 3.399025 3.876503 2.151632 5.865349 4.980830 4.492621 3.630463 6.319280 5.435097 7.514420 4.317521 0.000000 5.057581 4.517703 4.879991 8.186934 7.815648 2.461544 3.946694 7.468178 2.699372 5.201566 6.784863 5.839291 5.249623 3.387296 6.451984 5.923682 6.490308 2.133270 3.876534 2.175706 1.087075 3.414143 7.446746 7.052669 7.179764 6.162497 5.130981 7.154561 6.281465 2.412708 4.963098 0.000000 5.958980 4.517766 6.705169 8.323382 9.072870 3.945520 2.459163 8.206728 2.698134 6.121579 7.022636 5.853518 6.972335 3.386921 6.494649 7.518717 7.301565 3.876197 2.132920 2.176404 3.414333 1.087087 8.011802 7.208691 6.803653 5.460430 7.443977 6.601473 8.326978 4.959720 2.443346 4.335942 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3100528 0.1576978 0.1203972</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="78">-18.79631 -18.74000 -14.23877 -14.21795 -10.01403 -10.00669 -9.97936 -9.97094 -9.97020 -9.96895 -9.96724 -9.96638 -9.94981 -9.94809 -9.94448 -9.93906 -9.92762 -6.47539 -4.69315 -4.69008 -4.68828 -1.16864 -1.14753 -1.04950 -0.99775 -0.97670 -0.93170 -0.86477 -0.84133 -0.79940 -0.77184 -0.74669 -0.72824 -0.72717 -0.68958 -0.66931 -0.61778 -0.61186 -0.59787 -0.58058 -0.55520 -0.54207 -0.51502 -0.51208 -0.49712 -0.49398 -0.49199 -0.48317 -0.45718 -0.45257 -0.45177 -0.43895 -0.43690 -0.43481 -0.42914 -0.41921 -0.41616 -0.41200 -0.39941 -0.39390 -0.38729 -0.36962 -0.36709 -0.35281 -0.34283 -0.32088 -0.30274 -0.29643 -0.28758 -0.28333 -0.27599 -0.26714 -0.26425 -0.26247 -0.25704 -0.25544 -0.24967 -0.23687</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.16305 -0.13578 -0.09811 -0.08785 -0.07449 -0.04732 0.00749 0.02106 0.03189 0.05294 0.06315 0.06782 0.07445 0.07862 0.09029 0.10023 0.10639 0.11408 0.12166 0.12331 0.13159 0.13661 0.13953 0.14069 0.14959 0.15871 0.16515 0.17504 0.17754 0.19215 0.19856 0.20183 0.20452 0.21088 0.22047 0.22592 0.23514 0.24531 0.24775 0.26245 0.26775 0.28131 0.28183 0.28639 0.28825 0.29441 0.29981 0.30426 0.30916 0.31808 0.32042 0.32456 0.32952 0.34454 0.34985 0.35784 0.36171 0.36481 0.37559 0.38077 0.38519 0.39011 0.40007 0.40586 0.40780 0.42589 0.43197 0.45234 0.45536 0.46288 0.47586 0.48261 0.50269 0.51516 0.52547 0.52694 0.54136 0.54382 0.55270 0.55478 0.58102 0.59013 0.59657 0.59711 0.60523 0.61351 0.61925 0.63316 0.63601 0.65431 0.66288 0.67688 0.67873 0.68690 0.69340 0.70009 0.71498 0.72823 0.73691 0.75924 0.78220 0.78891 0.80996 0.81327 0.82173 0.85266 0.86289 0.87711 0.87806 0.88202 0.89383 0.90258 0.92600 0.93492 0.94744 0.98954 0.99756 1.01300 1.01955 1.04509 1.06486 1.06882 1.08190 1.11038 1.13647 1.16534 1.17875 1.20810 1.24546 1.30992 1.32887 1.35074 1.36561 1.43904 1.46262 1.53433 1.54739 1.59724 1.74675 1.76543 1.78099 4.72142 4.76475 4.83710 6.37502 22.22293 22.25697 22.49738 22.50479 22.51721 22.53824 22.55728 22.59623 22.60152 22.66682 22.67448 22.74132 22.75673 31.32594 31.34742 41.44113 41.45988 41.52403 41.55452 41.56968 41.58060 166.77996</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                             rows="250">0.74218 1.22739 0.95310 1.02655 1.02170 0.27561 1.82957 1.83451 1.83350 0.16575 0.16350 0.16404 0.56064 0.63546 0.60935 0.31874 0.31545 0.15707 1.13209 0.85960 0.91488 0.94120 1.09108 1.16542 1.26782 0.31852 0.37841 0.46427 1.13252 0.85917 0.95067 1.00927 1.15985 1.17261 1.06042 0.45354 0.45286 0.35855 1.13268 0.85887 0.98727 0.92244 1.14525 1.18155 0.98951 0.37947 0.36829 0.22215 1.13269 0.85886 0.98752 0.92295 1.08388 1.19471 1.03694 0.34539 0.37509 0.24786 1.13267 0.85889 0.98535 0.92041 1.18798 1.17919 0.95393 0.39591 0.38053 0.20656 1.13267 0.85889 0.98508 0.92050 1.08204 1.15793 1.08154 0.33791 0.36910 0.27859 1.15951 0.83050 0.89806 0.58049 0.99861 1.01231 0.96363 0.25531 0.21680 0.04973 1.15952 0.83050 0.89793 0.58222 1.00065 1.00832 0.96384 0.24052 0.23164 0.05581 1.17424 0.81392 0.73722 0.60191 0.84435 0.88732 0.94153 0.15235 0.05688 -0.03569 1.17407 0.81432 0.71808 0.78062 0.94914 0.91795 0.93387 0.21578 0.19252 0.18488 1.17435 0.81398 0.75448 0.53292 0.81961 0.86812 0.94232 0.14378 0.05397 0.11500 1.17437 0.81397 0.75542 0.55700 0.80362 0.86280 0.95733 0.11098 0.07515 0.17416 1.17440 0.81399 0.78047 0.25122 0.80565 0.77765 0.97555 0.07893 0.03944 -0.11530 1.17435 0.81399 0.75620 0.55356 0.80500 0.87002 0.95544 0.15673 0.13991 0.13554 1.17436 0.81400 0.75741 0.54954 0.81361 0.86744 0.94801 0.17304 0.13006 0.11206 1.17430 0.81394 0.77335 0.31184 0.83056 0.81753 0.97015 0.11052 0.03135 -0.22905 1.17429 0.81405 0.75133 0.53927 0.85708 0.87098 0.93131 0.16088 0.13251 0.10908 1.17431 0.81408 0.75068 0.54214 0.84653 0.86096 0.93975 0.14264 0.13451 0.15739 1.17426 0.81399 0.76907 0.30681 0.84295 0.82960 0.95974 0.08572 0.06127 -0.23618 1.17436 0.81400 0.75611 0.56007 0.82001 0.84603 0.96012 0.14275 0.15177 0.13431 1.17436 0.81405 0.75738 0.54398 0.83496 0.85127 0.94136 0.17369 0.14864 0.10331 0.50220 0.22568 0.50082 0.20203 0.50633 0.24724 0.51774 0.21462 0.51225 0.18747 0.50888 0.19180 0.50853 0.19023 0.51136 0.17644 0.51374 0.22046 0.50956 0.19584 0.50970 0.19636</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4393 -5.3472 -3.3017</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.1639</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-167.9559 -155.1570 -128.9213</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5544 4.5531 10.3165</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.2778 -4.4789 21.7568 -4.5544 4.5531 10.3165</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">33.8914 20.8629 -17.7592 11.0547 -145.9896 -7.4963 -2.9265 28.1633 -41.4679 12.4055</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8079.1261 -3320.2960 -859.7808 133.6829 63.7408 -59.8363 141.8273 43.0730 34.9682 -2196.4152 -1334.3277 -804.4534 -21.2996 8.6436 26.1139</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="0.645746"
                                 y3="-2.547196"
                                 z3="0.303835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.69148"
                                 y3="-2.069505"
                                 z3="-0.782142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.282001"
                                 y3="-2.834512"
                                 z3="1.836001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.787125"
                                 y3="2.654048"
                                 z3="-1.317171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.125492"
                                 y3="2.562329"
                                 z3="0.937377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.149912"
                                 y3="1.92965"
                                 z3="1.475517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.485007"
                                 y3="2.11509"
                                 z3="-0.774626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.569246"
                                 y3="2.151064"
                                 z3="-0.150051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.867112"
                                 y3="1.626635"
                                 z3="0.251079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.826337"
                                 y3="-1.114875"
                                 z3="0.123402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.20663"
                                 y3="-3.994958"
                                 z3="-0.711484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.085804"
                                 y3="-0.526988"
                                 z3="-1.137454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.450681"
                                 y3="-0.63171"
                                 z3="1.297602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.699481"
                                 y3="-1.147216"
                                 z3="-0.451151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.987735"
                                 y3="0.551107"
                                 z3="-1.232701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.35487"
                                 y3="0.4465"
                                 z3="1.213746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.60919"
                                 y3="1.013662"
                                 z3="-0.052618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.041813"
                                 y3="-0.807464"
                                 z3="0.88436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.398833"
                                 y3="-0.589862"
                                 z3="-1.551421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.771553"
                                 y3="0.665235"
                                 z3="0.00777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.083215"
                                 y3="0.111048"
                                 z3="1.10971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.443651"
                                 y3="0.320245"
                                 z3="-1.324005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.12741"
                                 y3="-4.406691"
                                 z3="-0.269671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.4110"
                                 y3="-4.75535"
                                 z3="-0.690211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.38904"
                                 y3="-3.67737"
                                 z3="-1.749183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.573472"
                                 y3="-0.888146"
                                 z3="-2.035428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.215708"
                                 y3="-1.095398"
                                 z3="2.26179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.212646"
                                 y3="1.035787"
                                 z3="-2.186101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.857807"
                                 y3="0.849082"
                                 z3="2.096639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.514581"
                                 y3="-1.269749"
                                 z3="1.724469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.114042"
                                 y3="-0.884611"
                                 z3="-2.565242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.376718"
                                 y3="0.397261"
                                 z3="2.123042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.003341"
                                 y3="0.768359"
                                 z3="-2.148878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 N 2 O 6 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.1226609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N2O6P/c1-22(20,13-8-4-11(5-9-13)15(18)19)21-12-6-2-10(3-7-12)14(16)17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,21,22,15,16,18,19,12,13,20,17,14,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1,22.4/rA:33P4OO1O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s1;s1;s10;s10;s2;s12;s13;s8s15s16;s14;s14;s9;s18s20;s19s20;s11;s11;s11;s12;s13;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.787655 0.000000 1.600748 2.896130 0.000000 6.843363 7.253504 7.769358 0.000000 6.824716 7.632024 7.307039 2.281642 0.000000 7.416512 6.400616 7.234145 10.347394 10.308918 0.000000 7.777283 6.363080 8.035689 10.300560 10.757029 2.282503 0.000000 6.137875 6.774066 6.868831 1.289431 1.288816 9.856648 10.073698 0.000000 6.914858 5.671411 6.994796 9.834596 10.059754 1.292688 1.293233 9.459428 0.000000 1.864912 2.840903 2.876651 5.004627 5.006876 7.730808 8.043313 4.273720 7.234254 0.000000 1.855122 2.704660 2.948093 7.576020 7.815001 8.960445 9.061715 7.028228 8.331818 3.062018 0.000000 2.869202 3.196703 4.173704 4.177131 4.805050 8.075783 8.026792 3.783439 7.410071 1.415165 3.602946 0.000000 2.813263 4.033084 3.137736 4.805436 4.181658 8.022545 8.649520 3.785215 7.729517 1.414921 4.110417 2.464468 0.000000 2.833732 1.405787 3.464722 7.568069 7.891070 5.008456 5.007742 7.089870 4.268637 3.572471 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4.530839 8.619678 8.568625 2.777114 3.651782 8.019278 2.493299 5.155520 6.211184 5.672353 5.586681 2.436029 6.522038 6.447658 6.852299 1.406757 2.835714 1.412517 0.000000 5.253118 3.684965 5.815377 8.555253 9.141717 3.652237 2.773161 8.302805 2.492747 5.650427 6.373482 5.597095 6.520904 2.440788 6.436176 7.257824 7.199987 2.848465 1.404158 1.414271 2.469138 0.000000 2.445804 3.697459 3.211096 7.617439 7.681973 9.805830 10.036807 6.998645 9.251786 3.328845 1.101162 3.975787 4.100163 5.030130 5.123217 5.221173 5.623435 5.627490 6.057883 7.784547 7.033013 7.381888 0.000000 2.432935 2.904768 3.176162 8.628020 8.855727 8.961213 9.053892 8.079686 8.335120 3.989762 1.100761 4.569906 5.011597 4.186873 5.923879 6.273011 6.626948 4.907277 5.097855 6.882127 6.255484 6.404818 1.801244 0.000000 2.458589 2.801600 3.845710 7.198644 7.753227 9.197568 9.041841 6.829464 8.442332 3.203777 1.100434 3.283992 4.436894 4.198277 4.550011 5.445158 5.460145 5.190633 4.890787 6.969708 6.521231 6.286224 1.807223 1.800007 0.000000 3.014179 2.845407 4.521526 4.836383 5.775829 8.091390 7.773749 4.665417 7.282401 2.185382 3.397011 1.095115 3.456060 3.645445 2.171627 3.938502 3.419439 4.647790 4.012785 5.929329 5.707452 5.209400 3.975539 4.256314 2.809933 0.000000 2.899325 4.320433 2.635344 5.786146 4.857971 8.001343 8.878517 4.679277 7.849762 2.173635 4.273879 3.448887 1.095389 4.763553 3.939349 2.184842 3.427304 4.484049 6.007506 6.635339 5.555302 6.847650 4.169023 5.036519 4.841266 4.349885 0.000000 5.062265 5.182291 6.304380 2.419255 3.968051 9.172721 8.877293 2.688811 8.459990 3.446883 5.613109 2.193559 3.936665 5.648411 1.092919 3.453469 2.170135 6.358824 5.876585 7.330035 7.166267 6.749926 5.871203 6.604860 5.072503 2.532018 5.031856 0.000000 5.006615 6.123850 5.140349 3.971855 2.426135 9.093537 9.855715 2.692382 8.951810 3.446399 6.195081 3.936106 2.193447 6.431166 3.454029 1.092940 2.169840 6.246541 7.384068 7.912289 7.049575 8.080332 6.018044 7.145395 6.432257 5.030918 2.550445 4.335085 0.000000 2.883936 2.756846 2.385084 8.022422 7.706809 4.849099 5.785058 7.226945 4.668981 3.707982 4.556931 4.658870 4.038888 2.186898 5.686055 5.188247 5.884304 1.094287 3.460579 3.432950 2.178335 3.942409 5.203950 4.657033 5.127759 4.880422 3.772819 6.553986 5.787099 0.000000 4.314188 2.570428 5.377180 7.855310 8.749891 5.784834 4.854680 7.727536 4.670912 4.775815 4.912997 4.450301 5.985167 2.170300 5.464896 6.779499 6.532389 3.451221 1.093533 3.430708 3.928856 2.181790 5.971985 4.987403 4.553794 3.725382 6.487788 5.674970 7.771860 4.348483 0.000000 5.306559 4.662138 4.890089 9.142018 8.853299 2.431403 3.973953 8.448735 2.690145 5.775543 6.952209 6.428392 5.974840 3.438751 7.196593 6.792903 7.342776 2.183499 3.928403 2.168428 1.093117 3.448557 7.687552 6.986458 7.369478 6.591626 5.789863 7.899124 7.248669 2.530877 5.021708 0.000000 6.214718 4.570543 6.871978 9.028834 9.801983 3.974854 2.428495 8.910467 2.691195 6.534138 7.204102 6.307026 7.449350 3.443759 7.054199 8.096549 7.899690 3.940983 2.185444 2.171518 3.449215 1.092920 8.240065 7.219797 7.000146 5.818738 7.848831 7.221036 8.934684 5.034941 2.544626 4.333552 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3317939 0.1289073 0.1064278</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= 231 233 233 234 234 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 12561 NPrTT= 64755 LenC2= 10346 LenP2D= 32415.</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= 250 RedAO= T EigKep= 5.46D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 227 227 227 227 228 MxSgAt= 33 MxSgA2= 33.</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">-1401.71614354926</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1401.78121774831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065074199046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1394.60028350991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">7.180934238397</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1401.84875711185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-7.248473601939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1400.33541837420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.513338737648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.45032111458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.114902740375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.46859189587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018270781296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.47219544734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003603551471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48686116288</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014665715535</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48789593146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001034768578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48796698831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000071056850</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48797584624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008857933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48798785823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012011993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48797791461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000009943622</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48777197391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000205940702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48799669394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000224720034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48800854387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011849925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48801034122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001797357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48801088170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000540475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48801096868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000086987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48801097929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010607</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48801098509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48801098555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.48801098560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</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">-1402.48801099</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">1.398840424929e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.068616944202e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.379124398721e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209116 IEndB=      209116 NGot=   402653184 MDV=   402523459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523459 LenY=   402460518</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.35311390e+00 -2.10373121e+00 -1.29900490e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">15 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047279215 -0.033546346 -0.026191172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.035494125 0.000219059 -0.057574272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016995705 -0.021374332 0.096646009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003849639 0.014477046 -0.048393188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015679901 0.012377322 0.045951126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002300720 0.012329185 0.050597481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021876587 0.015838574 -0.044962717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005592750 0.007961234 -0.000212594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001383985 0.001486122 0.000501258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008957986 0.024232935 0.000192079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007755442 -0.008641296 -0.020281166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001445403 0.000771165 -0.005986860</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000663455 -0.001436402 0.007328827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009208402 0.010218121 0.005738326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715704 -0.000204007 -0.019902870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002898802 0.000095708 0.017511937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017401436 -0.024430674 0.002588726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004353270 0.008478308 0.014842856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001725482 -0.001561649 -0.011731166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013731805 -0.016033398 -0.003041517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005361188 -0.002469150 0.014078476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001269534 -0.003003926 -0.016944917</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004036009 -0.000308678 0.003607120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004501185 -0.002528348 0.001890125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001995664 -0.000029618 -0.006502235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002879514 -0.001122308 -0.005748467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002507418 -0.003898569 0.004716346</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004149551 0.006098866 -0.001135710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004311527 0.005874823 0.000382173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003848215 -0.006729035 0.003730163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001705947 -0.003155431 -0.003883590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004263753 0.004884182 0.001844443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004385679 0.005130519 0.000344968</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.096646009</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018651936</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">-1402.53662581412</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675404002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000128225894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675425168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000211664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675351532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000736359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675463167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001116348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675503920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000407526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675504508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675504526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675504551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675504560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675504558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1402.53675505</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.396765880007e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.930998282620e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.312033545972e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209116 IEndB=      209116 NGot=   402653184 MDV=   402523459</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402523459 LenY=   402460518</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-76.504190 -18.832241 -18.824328 -18.824213 -18.798559 -18.798505 -18.767655 -14.234604 -14.210146 -10.010048 -10.007641 -9.979491 -9.978308 -9.972260 -9.969766 -9.968442 -9.967718 -9.949950 -9.947711 -9.946694 -9.942842 -9.939312 -6.477104 -4.695182 -4.692453 -4.691128 -1.134137 -1.107489 -0.995785 -0.979383 -0.951974 -0.908646 -0.849386 -0.822745 -0.776277 -0.747517 -0.739619 -0.720116 -0.717806 -0.676129 -0.648173 -0.611828 -0.600545 -0.587454 -0.565930 -0.544474 -0.526368 -0.505728 -0.492333 -0.490538 -0.481377 -0.467717 -0.467330 -0.456046 -0.451451 -0.449805 -0.434993 -0.432801 -0.428686 -0.423900 -0.419300 -0.415478 -0.411115 -0.389255 -0.387282 -0.380932 -0.366493 -0.363398 -0.349085 -0.333258 -0.323950 -0.295037 -0.294028 -0.285400 -0.279210 -0.270170 -0.267708 -0.262085 -0.261612 -0.256847 -0.255194 -0.242586 -0.237047 -0.164853 -0.137103 -0.098830 -0.094544 -0.072838 -0.053608 -0.044794 -0.015956 0.015155 0.026740 0.038216 0.052014 0.056758 0.064853 0.073948 0.082493 0.093267 0.105657 0.110731 0.114931 0.122458 0.128709 0.129657 0.134066 0.138225 0.146977 0.153178 0.158434 0.167360 0.182668 0.186169 0.189960 0.195355 0.199529 0.208245 0.216252 0.221951 0.236112 0.246504 0.246539 0.255227 0.270897 0.281767 0.285088 0.289760 0.298362 0.300756 0.304179 0.311248 0.315832 0.316886 0.323144 0.328217 0.340480 0.346684 0.349464 0.356539 0.361787 0.365572 0.374312 0.378174 0.381004 0.390847 0.393715 0.404939 0.408151 0.420123 0.441212 0.442284 0.449724 0.455467 0.474550 0.482957 0.491208 0.515289 0.516995 0.528882 0.531611 0.536167 0.542532 0.560295 0.567584 0.579633 0.584457 0.594106 0.606939 0.611321 0.620166 0.628908 0.646713 0.655666 0.667664 0.673970 0.684789 0.687821 0.701441 0.712003 0.720554 0.735551 0.750308 0.766625 0.786370 0.801948 0.811364 0.816284 0.837707 0.847185 0.864241 0.870064 0.876411 0.886372 0.891094 0.915821 0.928302 0.947079 0.989977 0.997927 1.012484 1.019379 1.028131 1.050758 1.056406 1.062691 1.072646 1.126584 1.158510 1.181261 1.201836 1.259505 1.289934 1.337285 1.349809 1.369461 1.412966 1.447228 1.523771 1.528841 1.547679 1.713999 1.728450 1.743872 4.673508 4.717673 4.792906 6.336692 22.222852 22.240219 22.487469 22.495572 22.514656 22.529047 22.540488 22.579390 22.585979 22.657676 22.673303 22.719168 22.738349 31.316997 31.344519 41.424933 41.446058 41.475397 41.523079 41.532542 41.555803 166.723519</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">106.132313 29.116465 29.116621 29.116775 29.116739 29.117077 29.119021 22.046763 22.046886 15.957726 15.954790 15.953904 15.954694 15.954720 15.954146 15.954267 15.954554 15.953780 15.954618 15.954451 15.954452 15.954123 15.604037 14.668263 14.668986 14.673294 2.501864 2.493272 2.562865 2.820073 2.816734 2.724891 1.586500 1.625567 1.838352 1.889211 1.650083 1.707176 1.633114 1.906856 2.067066 1.517520 1.810043 1.873355 1.747618 1.563109 1.791130 2.125118 1.709609 2.286314 1.824724 1.695534 1.691215 1.772298 1.390533 2.045496 1.262755 2.243625 1.302942 1.164220 1.247143 1.414799 1.374917 1.693453 1.429795 1.330659 1.638030 1.562517 1.745846 1.776407 1.895615 1.363324 2.014056 1.618233 2.389235 1.859520 2.248879 1.822164 2.531023 2.229157 2.290848 1.728594 2.584473 2.378267 2.482800 1.678748 1.809019 1.429608 2.405506 2.434194 2.296312 1.960358 2.232522 2.552895 1.877263 2.305164 1.727396 1.959037 1.724505 2.212744 1.348764 1.642117 1.456623 1.624203 1.375755 1.665675 2.008627 1.496463 1.989237 2.017604 2.265040 1.212437 1.538580 1.642786 2.209747 1.494461 1.774200 1.991955 1.667123 1.475530 1.543900 1.595195 2.010302 1.629479 1.725130 1.699740 1.607823 1.507623 1.616773 1.736617 1.613782 1.729461 1.692308 1.554601 1.550620 1.693677 1.704668 1.856442 1.653733 1.663719 2.249049 1.729646 2.434532 1.804609 2.439637 2.077256 1.991047 2.076262 1.981587 1.759786 1.840507 2.117183 2.170511 2.228847 1.882679 2.071224 2.034471 2.196132 2.559069 2.317795 2.193129 2.516846 2.336127 2.501140 3.012836 2.687549 3.319932 2.287063 2.665790 2.027625 2.411852 2.039007 2.550288 2.597550 2.584868 2.631470 2.447933 2.311814 2.469996 2.401865 2.386715 2.320913 2.538701 2.622904 2.576342 2.622748 2.455001 2.253590 2.612228 2.559549 2.755787 2.695743 2.843994 2.709144 2.827946 2.842592 2.861643 2.894432 2.976572 3.004108 2.956289 2.952681 2.851794 2.691009 2.839179 2.756789 2.970938 3.015639 2.656952 2.634539 2.639276 2.727621 2.836243 3.456896 3.573841 3.782169 3.001972 3.015614 4.805747 4.796486 4.930395 5.362957 5.361414 5.361598 11.473590 11.487590 11.522349 25.530046 57.409539 57.408512 57.410033 57.408622 57.404316 57.398531 57.406334 57.395008 57.393658 57.397461 57.397892 57.383413 57.383236 80.066964 80.066729 105.851717 105.852168 105.848215 105.841124 105.838929 105.838647 431.578379</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.396765880007D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6279.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-26T13:34:28.000+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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">P O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">1.165900 -0.533299 -0.609458 -0.187485 -0.185897 -0.201422 -0.204252 0.035040 0.029046 -0.174015 -0.881236 -0.218523 -0.284798 0.417983 -0.360743 -0.339522 0.395513 -0.340780 -0.362992 0.392762 -0.359528 -0.343006 0.272124 0.297141 0.246429 0.267637 0.300276 0.299320 0.301246 0.312204 0.265800 0.294594 0.293940</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="78">-18.79851 -18.76765 -14.23460 -14.21015 -10.01005 -10.00764 -9.97949 -9.97831 -9.97226 -9.96977 -9.96844 -9.96772 -9.94995 -9.94771 -9.94669 -9.94284 -9.93931 -6.47710 -4.69518 -4.69245 -4.69113 -1.13414 -1.10749 -0.99579 -0.97938 -0.95197 -0.90865 -0.84939 -0.82274 -0.77628 -0.74752 -0.73962 -0.72012 -0.71781 -0.67613 -0.64817 -0.61183 -0.60055 -0.58745 -0.56593 -0.54447 -0.52637 -0.50573 -0.49233 -0.49054 -0.48138 -0.46772 -0.46733 -0.45605 -0.45145 -0.44980 -0.43499 -0.43280 -0.42869 -0.42390 -0.41930 -0.41548 -0.41111 -0.38926 -0.38728 -0.38093 -0.36649 -0.36340 -0.34908 -0.33326 -0.32395 -0.29504 -0.29403 -0.28540 -0.27921 -0.27017 -0.26771 -0.26208 -0.26161 -0.25685 -0.25519 -0.24259 -0.23705</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.16485 -0.13710 -0.09883 -0.09454 -0.07284 -0.05361 -0.04479 -0.01596 0.01515 0.02674 0.03822 0.05201 0.05676 0.06485 0.07395 0.08249 0.09327 0.10566 0.11073 0.11493 0.12246 0.12871 0.12966 0.13407 0.13823 0.14698 0.15318 0.15843 0.16736 0.18267 0.18617 0.18996 0.19535 0.19953 0.20824 0.21625 0.22195 0.23611 0.24650 0.24654 0.25523 0.27090 0.28177 0.28509 0.28976 0.29836 0.30076 0.30418 0.31125 0.31583 0.31689 0.32314 0.32822 0.34048 0.34668 0.34946 0.35654 0.36179 0.36557 0.37431 0.37817 0.38100 0.39085 0.39372 0.40494 0.40815 0.42012 0.44121 0.44228 0.44972 0.45547 0.47455 0.48296 0.49121 0.51529 0.51699 0.52888 0.53161 0.53617 0.54253 0.56030 0.56758 0.57963 0.58446 0.59411 0.60694 0.61132 0.62017 0.62891 0.64671 0.65567 0.66766 0.67397 0.68479 0.68782 0.70144 0.71200 0.72055 0.73555 0.75031 0.76663 0.78637 0.80195 0.81136 0.81628 0.83771 0.84719 0.86424 0.87006 0.87641 0.88637 0.89109 0.91582 0.92830 0.94708 0.98998 0.99793 1.01248 1.01938 1.02813 1.05076 1.05641 1.06269 1.07265 1.12658 1.15851 1.18126 1.20184 1.25950 1.28993 1.33729 1.34981 1.36946 1.41297 1.44723 1.52377 1.52884 1.54768 1.71400 1.72845 1.74387 4.67351 4.71767 4.79291 6.33669 22.22285 22.24022 22.48747 22.49557 22.51466 22.52905 22.54049 22.57939 22.58598 22.65768 22.67330 22.71917 22.73835 31.31700 31.34452 41.42493 41.44606 41.47540 41.52308 41.53254 41.55580 166.72352</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="250">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="250">-76.50419 -18.83224 -18.82433 -18.82421 -18.79856 -18.79851 -18.76765 -14.23460 -14.21015 -10.01005 -10.00764 -9.97949 -9.97831 -9.97226 -9.96977 -9.96844 -9.96772 -9.94995 -9.94771 -9.94669 -9.94284 -9.93931 -6.47710 -4.69518 -4.69245 -4.69113 -1.13414 -1.10749 -0.99579 -0.97938 -0.95197 -0.90865 -0.84939 -0.82274 -0.77628 -0.74752 -0.73962 -0.72012 -0.71781 -0.67613 -0.64817 -0.61183 -0.60055 -0.58745 -0.56593 -0.54447 -0.52637 -0.50573 -0.49233 -0.49054 -0.48138 -0.46772 -0.46733 -0.45605 -0.45145 -0.44980 -0.43499 -0.43280 -0.42869 -0.42390 -0.41930 -0.41548 -0.41111 -0.38926 -0.38728 -0.38093 -0.36649 -0.36340 -0.34908 -0.33326 -0.32395 -0.29504 -0.29403 -0.28540 -0.27921 -0.27017 -0.26771 -0.26208 -0.26161 -0.25685 -0.25519 -0.24259 -0.23705 -0.16485 -0.13710 -0.09883 -0.09454 -0.07284 -0.05361 -0.04479 -0.01596 0.01515 0.02674 0.03822 0.05201 0.05676 0.06485 0.07395 0.08249 0.09327 0.10566 0.11073 0.11493 0.12246 0.12871 0.12966 0.13407 0.13823 0.14698 0.15318 0.15843 0.16736 0.18267 0.18617 0.18996 0.19535 0.19953 0.20824 0.21625 0.22195 0.23611 0.24650 0.24654 0.25523 0.27090 0.28177 0.28509 0.28976 0.29836 0.30076 0.30418 0.31125 0.31583 0.31689 0.32314 0.32822 0.34048 0.34668 0.34946 0.35654 0.36179 0.36557 0.37431 0.37817 0.38100 0.39085 0.39372 0.40494 0.40815 0.42012 0.44121 0.44228 0.44972 0.45547 0.47455 0.48296 0.49121 0.51529 0.51699 0.52888 0.53161 0.53617 0.54253 0.56030 0.56758 0.57963 0.58446 0.59411 0.60694 0.61132 0.62017 0.62891 0.64671 0.65567 0.66766 0.67397 0.68479 0.68782 0.70144 0.71200 0.72055 0.73555 0.75031 0.76663 0.78637 0.80195 0.81136 0.81628 0.83771 0.84719 0.86424 0.87006 0.87641 0.88637 0.89109 0.91582 0.92830 0.94708 0.98998 0.99793 1.01248 1.01938 1.02813 1.05076 1.05641 1.06269 1.07265 1.12658 1.15851 1.18126 1.20184 1.25950 1.28993 1.33729 1.34981 1.36946 1.41297 1.44723 1.52377 1.52884 1.54768 1.71400 1.72845 1.74387 4.67351 4.71767 4.79291 6.33669 22.22285 22.24022 22.48747 22.49557 22.51466 22.52905 22.54049 22.57939 22.58598 22.65768 22.67330 22.71917 22.73835 31.31700 31.34452 41.42493 41.44606 41.47540 41.52308 41.53254 41.55580 166.72352</array>
                        <matrix cols="250"
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">P O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">1.118084 -0.530512 -0.610695 -0.193875 -0.191517 -0.211329 -0.214303 0.029431 0.022202 -0.189175 -0.852357 -0.209866 -0.248505 0.379977 -0.341166 -0.329616 0.388479 -0.308687 -0.353777 0.382199 -0.337240 -0.333072 0.271488 0.295941 0.263186 0.266190 0.297683 0.296363 0.297522 0.307085 0.260633 0.289202 0.290023</array>
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                            dictRef="x:d"
                            size="3">1.64213163e+00 -2.47762931e+00 -1.25375861e+00</array>
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            <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">-1402.536755</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.564E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.045E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-20.9234945,5.5198396,15.403655,-4.1183897,3.6435333,6.5889385</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H11N2O6P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6421316 -2.4776293 -1.2537586</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="0.64574629"
                        y3="-2.54719638"
                        z3="0.30383487">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000072390 0.000006185 0.000100435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000078388 0.000012968 -0.000053883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016326 -0.000004029 -0.000059673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000006828 0.000004853 -0.000019331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000015866 0.000002639 0.000030055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008492 0.000012343 0.000016619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014149 0.000014502 -0.000020231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000017031 -0.000015414 0.000003378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000015154 -0.000004067 -0.000003550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032290 -0.000045719 0.000009889</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002147 0.000013714 -0.000005468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004664 0.000026451 0.000004893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000019487 -0.000007991 -0.000020898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000034155 -0.000003440 0.000008807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000007392 0.000001029 -0.000001786</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001874 0.000001093 0.000013178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002592 -0.000008664 0.000001494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000008965 -0.000000805 -0.000011155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004723 0.000002520 -0.000014157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000022873 -0.000018653 0.000001021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000019534 0.000014312 0.000007784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000314 0.000008993 -0.000001600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001634 0.000004629 -0.000000528</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000005559 -0.000008280 0.000010046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000010079 -0.000003003 -0.000001073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002554 -0.000004199 -0.000000342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000137 0.000004087 0.000007586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000812 -0.000003105 0.000002400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000552 -0.000005451 0.000001741</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002016 -0.000004624 -0.000000846</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001184 0.000002480 0.000000055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000001864 -0.000000281 -0.000005282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000002233 0.000004926 0.000000424</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-0.69147981"
                        y3="-2.06950476"
                        z3="-0.78214203"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.28200054"
                        y3="-2.83451191"
                        z3="1.83600058"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.78712521"
                        y3="2.65404793"
                        z3="-1.3171707"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.12549154"
                        y3="2.56232934"
                        z3="0.93737674"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.14991172"
                        y3="1.92964992"
                        z3="1.47551739"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.48500738"
                        y3="2.11508953"
                        z3="-0.77462595"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.56924552"
                        y3="2.15106445"
                        z3="-0.15005105"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.86711228"
                        y3="1.62663503"
                        z3="0.25107892"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.82633682"
                        y3="-1.11487456"
                        z3="0.12340193"/>
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                        id="a11"
                        x3="1.20663008"
                        y3="-3.99495826"
                        z3="-0.71148369"/>
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                        id="a12"
                        x3="2.0858036"
                        y3="-0.52698768"
                        z3="-1.13745438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.45068109"
                        y3="-0.63171002"
                        z3="1.29760233"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.69948108"
                        y3="-1.14721632"
                        z3="-0.45115117"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.98773548"
                        y3="0.55110713"
                        z3="-1.23270076"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.35487025"
                        y3="0.44649996"
                        z3="1.21374597"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.60919016"
                        y3="1.01366203"
                        z3="-0.05261848"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.0418127"
                        y3="-0.80746396"
                        z3="0.88436046"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.39883306"
                        y3="-0.58986241"
                        z3="-1.55142134"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.77155321"
                        y3="0.66523483"
                        z3="0.00777001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.08321501"
                        y3="0.11104816"
                        z3="1.10970993"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.44365084"
                        y3="0.32024527"
                        z3="-1.32400477"/>
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                        id="a23"
                        x3="2.12740971"
                        y3="-4.40669144"
                        z3="-0.2696707"/>
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                        id="a24"
                        x3="0.41100025"
                        y3="-4.75534971"
                        z3="-0.69021127"/>
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                        id="a25"
                        x3="1.38904047"
                        y3="-3.67737029"
                        z3="-1.74918304"/>
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                        id="a26"
                        x3="1.5734715"
                        y3="-0.88814637"
                        z3="-2.03542839"/>
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                        id="a27"
                        x3="2.21570763"
                        y3="-1.095398"
                        z3="2.26178951"/>
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                        id="a28"
                        x3="3.21264576"
                        y3="1.03578737"
                        z3="-2.18610138"/>
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                        id="a29"
                        x3="3.85780722"
                        y3="0.84908221"
                        z3="2.09663938"/>
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                        id="a30"
                        x3="-1.51458106"
                        y3="-1.2697495"
                        z3="1.72446886"/>
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                        id="a31"
                        x3="-2.11404198"
                        y3="-0.88461145"
                        z3="-2.565242"/>
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                        id="a32"
                        x3="-3.37671828"
                        y3="0.39726081"
                        z3="2.12304215"/>
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                        id="a33"
                        x3="-4.00334073"
                        y3="0.76835908"
                        z3="-2.14887795"/>
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               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.1226609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11N2O6P/c1-22(20,13-8-4-11(5-9-13)15(18)19)21-12-6-2-10(3-7-12)14(16)17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,21,22,15,16,18,19,12,13,20,17,14,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1,22.4/rA:33P4OO1O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s1;s1;s10;s10;s2;s12;s13;s8s15s16;s14;s14;s9;s18s20;s19s20;s11;s11;s11;s12;s13;s15;s16;s18;s19;s21;s22;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149846</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">28-Jul-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H11N2O6P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
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                        id="a1"
                        x3="0.64575"
                        y3="-2.5472"
                        z3="0.30384"/>
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                        id="a2"
                        x3="-0.69148"
                        y3="-2.0695"
                        z3="-0.78214"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.2820"
                        y3="-2.83451"
                        z3="1.8360"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.78713"
                        y3="2.65405"
                        z3="-1.31717"/>
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                        id="a5"
                        x3="5.12549"
                        y3="2.56233"
                        z3="0.93738"/>
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                        id="a6"
                        x3="-5.14991"
                        y3="1.92965"
                        z3="1.47552"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.48501"
                        y3="2.11509"
                        z3="-0.77463"/>
                  <atom elementType="N"
                        id="a8"
                        x3="4.56925"
                        y3="2.15106"
                        z3="-0.15005"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.86711"
                        y3="1.62664"
                        z3="0.25108"/>
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                        id="a10"
                        x3="1.82634"
                        y3="-1.11488"
                        z3="0.1234"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.20663"
                        y3="-3.99496"
                        z3="-0.71148"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.0858"
                        y3="-0.52699"
                        z3="-1.13745"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.45068"
                        y3="-0.63171"
                        z3="1.2976"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.69948"
                        y3="-1.14722"
                        z3="-0.45115"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.98774"
                        y3="0.55111"
                        z3="-1.2327"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.35487"
                        y3="0.4465"
                        z3="1.21375"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.60919"
                        y3="1.01366"
                        z3="-0.05262"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.04181"
                        y3="-0.80746"
                        z3="0.88436"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.39883"
                        y3="-0.58986"
                        z3="-1.55142"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.77155"
                        y3="0.66524"
                        z3="0.00777"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.08322"
                        y3="0.11105"
                        z3="1.10971"/>
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                        id="a22"
                        x3="-3.44365"
                        y3="0.32025"
                        z3="-1.32401"/>
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                        id="a23"
                        x3="2.12741"
                        y3="-4.40669"
                        z3="-0.26967"/>
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                        id="a24"
                        x3="0.4110"
                        y3="-4.75535"
                        z3="-0.69021"/>
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                        id="a25"
                        x3="1.38904"
                        y3="-3.67737"
                        z3="-1.74918"/>
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                        id="a26"
                        x3="1.57347"
                        y3="-0.88815"
                        z3="-2.03543"/>
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                        id="a27"
                        x3="2.21571"
                        y3="-1.0954"
                        z3="2.26179"/>
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                        id="a28"
                        x3="3.21265"
                        y3="1.03579"
                        z3="-2.1861"/>
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                        id="a29"
                        x3="3.85781"
                        y3="0.84908"
                        z3="2.09664"/>
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                        id="a30"
                        x3="-1.51458"
                        y3="-1.26975"
                        z3="1.72447"/>
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                        id="a31"
                        x3="-2.11404"
                        y3="-0.88461"
                        z3="-2.56524"/>
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                        id="a32"
                        x3="-3.37672"
                        y3="0.39726"
                        z3="2.12304"/>
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                        id="a33"
                        x3="-4.00334"
                        y3="0.76836"
                        z3="-2.14888"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <formula concise="C 13 H 11 N 2 O 6 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.1226609999998</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/C13H11N2O6P/c1-22(20,13-8-4-11(5-9-13)15(18)19)21-12-6-2-10(3-7-12)14(16)17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,21,22,15,16,18,19,12,13,20,17,14,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1,22.4/rA:33P4OO1O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s1;s1;s10;s10;s2;s12;s13;s8s15s16;s14;s14;s9;s18s20;s19s20;s11;s11;s11;s12;s13;s15;s16;s18;s19;s21;s22;/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-19396.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=000149846-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">000149846</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">31 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="33">1 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000130 0.000025 0.020849 0.008043</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">-5.505550e-07</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">1819.6621191487</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">83</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">83</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="0.645746"
                                 y3="-2.547196"
                                 z3="0.303835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.69148"
                                 y3="-2.069505"
                                 z3="-0.782142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.282001"
                                 y3="-2.834512"
                                 z3="1.836001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.787125"
                                 y3="2.654048"
                                 z3="-1.317171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.125492"
                                 y3="2.562329"
                                 z3="0.937377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.149912"
                                 y3="1.92965"
                                 z3="1.475517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.485007"
                                 y3="2.11509"
                                 z3="-0.774626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.569246"
                                 y3="2.151064"
                                 z3="-0.150051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.867112"
                                 y3="1.626635"
                                 z3="0.251079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.826337"
                                 y3="-1.114875"
                                 z3="0.123402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.20663"
                                 y3="-3.994958"
                                 z3="-0.711484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.085804"
                                 y3="-0.526988"
                                 z3="-1.137454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.450681"
                                 y3="-0.63171"
                                 z3="1.297602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.699481"
                                 y3="-1.147216"
                                 z3="-0.451151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.987735"
                                 y3="0.551107"
                                 z3="-1.232701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.35487"
                                 y3="0.4465"
                                 z3="1.213746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.60919"
                                 y3="1.013662"
                                 z3="-0.052618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.041813"
                                 y3="-0.807464"
                                 z3="0.88436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.398833"
                                 y3="-0.589862"
                                 z3="-1.551421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.771553"
                                 y3="0.665235"
                                 z3="0.00777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.083215"
                                 y3="0.111048"
                                 z3="1.10971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.443651"
                                 y3="0.320245"
                                 z3="-1.324005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.12741"
                                 y3="-4.406691"
                                 z3="-0.269671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.4110"
                                 y3="-4.75535"
                                 z3="-0.690211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.38904"
                                 y3="-3.67737"
                                 z3="-1.749183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.573472"
                                 y3="-0.888146"
                                 z3="-2.035428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.215708"
                                 y3="-1.095398"
                                 z3="2.26179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.212646"
                                 y3="1.035787"
                                 z3="-2.186101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.857807"
                                 y3="0.849082"
                                 z3="2.096639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.514581"
                                 y3="-1.269749"
                                 z3="1.724469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.114042"
                                 y3="-0.884611"
                                 z3="-2.565242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.376718"
                                 y3="0.397261"
                                 z3="2.123042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.003341"
                                 y3="0.768359"
                                 z3="-2.148878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 N 2 O 6 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.1226609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N2O6P/c1-22(20,13-8-4-11(5-9-13)15(18)19)21-12-6-2-10(3-7-12)14(16)17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,21,22,15,16,18,19,12,13,20,17,14,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1,22.4/rA:33P4OO1O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s1;s1;s10;s10;s2;s12;s13;s8s15s16;s14;s14;s9;s18s20;s19s20;s11;s11;s11;s12;s13;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.787654 0.000000 1.600748 2.896131 0.000000 6.843363 7.253504 7.769358 0.000000 6.824716 7.632024 7.307039 2.281642 0.000000 7.416511 6.400616 7.234146 10.347394 10.308919 0.000000 7.777282 6.363080 8.035690 10.300560 10.757029 2.282503 0.000000 6.137875 6.774067 6.868831 1.289431 1.288817 9.856649 10.073698 0.000000 6.914857 5.671411 6.994796 9.834596 10.059755 1.292688 1.293234 9.459428 0.000000 1.864911 2.840903 2.876651 5.004628 5.006876 7.730808 8.043313 4.273720 7.234254 0.000000 1.855122 2.704660 2.948093 7.576020 7.815001 8.960445 9.061715 7.028227 8.331817 3.062017 0.000000 2.869202 3.196703 4.173704 4.177131 4.805050 8.075783 8.026793 3.783439 7.410071 1.415165 3.602945 0.000000 2.813263 4.033084 3.137735 4.805436 4.181658 8.022545 8.649519 3.785214 7.729517 1.414920 4.110417 2.464467 0.000000 2.833732 1.405787 3.464723 7.568068 7.891070 5.008456 5.007742 7.089870 4.268637 3.572471 4.077118 3.896675 4.532960 0.000000 4.176762 4.539519 5.310400 2.768989 3.650241 8.686548 8.628049 2.496632 8.065791 2.441999 4.910266 1.408844 2.844278 5.046297 0.000000 4.138781 5.165927 4.538146 3.651050 2.772763 8.637105 9.213102 2.498037 8.361844 2.441957 5.296036 2.843651 1.409655 5.555023 2.476052 0.000000 4.646372 5.341712 5.426372 2.382749 2.382778 8.938462 9.189062 1.491605 8.503862 2.782125 5.593985 2.423051 2.423321 5.745451 1.411651 1.410684 0.000000 3.253713 2.488649 3.227175 7.966379 7.920137 4.183484 4.811355 7.316351 3.782618 3.954256 4.822781 4.604739 4.514882 1.419934 5.623523 5.550235 6.010679 0.000000 4.067259 2.386669 4.868260 7.887700 8.529120 4.804033 4.176679 7.617784 3.775482 4.575230 5.029864 4.504142 5.624631 1.417861 5.515298 6.467248 6.396408 2.471405 0.000000 5.469908 4.193997 5.658795 8.886046 9.144427 2.377583 2.377004 8.473578 1.477748 5.875248 6.856897 6.086178 6.485517 2.790890 6.873119 7.231053 7.389209 2.435006 2.427078 0.000000 4.649822 3.748908 4.530839 8.619678 8.568626 2.777114 3.651782 8.019278 2.493299 5.155520 6.211184 5.672353 5.586680 2.436029 6.522038 6.447658 6.852299 1.406757 2.835714 1.412517 0.000000 5.253118 3.684965 5.815377 8.555253 9.141718 3.652237 2.773161 8.302806 2.492747 5.650427 6.373482 5.597095 6.520904 2.440788 6.436176 7.257824 7.199987 2.848465 1.404157 1.414271 2.469139 0.000000 2.445804 3.697459 3.211096 7.617439 7.681972 9.805831 10.036807 6.998644 9.251786 3.328844 1.101162 3.975786 4.100162 5.030130 5.123216 5.221173 5.623434 5.627490 6.057883 7.784547 7.033013 7.381888 0.000000 2.432936 2.904768 3.176162 8.628020 8.855727 8.961213 9.053893 8.079687 8.335120 3.989762 1.100761 4.569906 5.011597 4.186874 5.923879 6.273011 6.626948 4.907277 5.097856 6.882127 6.255484 6.404818 1.801244 0.000000 2.458589 2.801600 3.845711 7.198644 7.753227 9.197568 9.041840 6.829464 8.442331 3.203777 1.100434 3.283991 4.436894 4.198277 4.550011 5.445157 5.460145 5.190632 4.890787 6.969707 6.521230 6.286223 1.807223 1.800007 0.000000 3.014179 2.845407 4.521526 4.836383 5.775828 8.091391 7.773749 4.665416 7.282401 2.185382 3.397011 1.095115 3.456059 3.645445 2.171626 3.938501 3.419438 4.647791 4.012785 5.929329 5.707453 5.209401 3.975538 4.256315 2.809933 0.000000 2.899325 4.320434 2.635344 5.786147 4.857971 8.001344 8.878517 4.679277 7.849762 2.173636 4.273879 3.448887 1.095389 4.763553 3.939349 2.184842 3.427304 4.484050 6.007506 6.635339 5.555302 6.847650 4.169023 5.036520 4.841267 4.349885 0.000000 5.062265 5.182291 6.304379 2.419254 3.968051 9.172721 8.877293 2.688811 8.459990 3.446883 5.613109 2.193559 3.936664 5.648411 1.092919 3.453469 2.170135 6.358824 5.876585 7.330035 7.166267 6.749926 5.871202 6.604860 5.072503 2.532017 5.031855 0.000000 5.006614 6.123850 5.140349 3.971855 2.426135 9.093537 9.855715 2.692382 8.951809 3.446398 6.195080 3.936105 2.193447 6.431165 3.454029 1.092940 2.169839 6.246542 7.384067 7.912288 7.049575 8.080332 6.018043 7.145395 6.432257 5.030917 2.550444 4.335084 0.000000 2.883936 2.756847 2.385085 8.022422 7.706809 4.849099 5.785058 7.226945 4.668981 3.707983 4.556931 4.658870 4.038887 2.186898 5.686055 5.188246 5.884304 1.094287 3.460578 3.432949 2.178335 3.942409 5.203950 4.657033 5.127759 4.880422 3.772820 6.553986 5.787098 0.000000 4.314188 2.570428 5.377181 7.855310 8.749891 5.784834 4.854680 7.727536 4.670912 4.775816 4.912997 4.450301 5.985167 2.170300 5.464895 6.779499 6.532389 3.451220 1.093534 3.430708 3.928855 2.181790 5.971985 4.987404 4.553794 3.725383 6.487789 5.674970 7.771860 4.348483 0.000000 5.306558 4.662138 4.890089 9.142018 8.853299 2.431403 3.973953 8.448735 2.690145 5.775543 6.952209 6.428391 5.974840 3.438750 7.196592 6.792902 7.342776 2.183499 3.928403 2.168428 1.093116 3.448557 7.687552 6.986458 7.369477 6.591625 5.789863 7.899123 7.248668 2.530877 5.021708 0.000000 6.214718 4.570543 6.871979 9.028834 9.801984 3.974854 2.428495 8.910467 2.691195 6.534139 7.204102 6.307027 7.449350 3.443759 7.054199 8.096549 7.899690 3.940982 2.185444 2.171518 3.449215 1.092920 8.240065 7.219798 7.000145 5.818739 7.848831 7.221037 8.934684 5.034941 2.544626 4.333552 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H11N2O6P</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="-0.579595"
                                 y3="2.406957"
                                 z3="0.22166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.74736"
                                 y3="1.889202"
                                 z3="-0.858538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.203189"
                                 y3="2.740315"
                                 z3="1.741392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.756331"
                                 y3="-2.82273"
                                 z3="-1.20553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.077528"
                                 y3="-2.658951"
                                 z3="1.047446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="5.20434"
                                 y3="-2.058502"
                                 z3="1.490684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="5.521875"
                                 y3="-2.315802"
                                 z3="-0.754932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.527522"
                                 y3="-2.284535"
                                 z3="-0.056345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.913825"
                                 y3="-1.792586"
                                 z3="0.259452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.767946"
                                 y3="0.97531"
                                 z3="0.094755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.141463"
                                 y3="3.824905"
                                 z3="-0.834372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.03942"
                                 y3="0.34952"
                                 z3="-1.145156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.385727"
                                 y3="0.532067"
                                 z3="1.28802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.753618"
                                 y3="0.972944"
                                 z3="-0.506186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.94689"
                                 y3="-0.726735"
                                 z3="-1.200038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.295371"
                                 y3="-0.543937"
                                 z3="1.244544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.561646"
                                 y3="-1.149209"
                                 z3="-0.001559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.104322"
                                 y3="0.6735"
                                 z3="0.836778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.442257"
                                 y3="0.378145"
                                 z3="-1.593532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.82084"
                                 y3="-0.834079"
                                 z3="-0.005851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.143212"
                                 y3="-0.242445"
                                 z3="1.083183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.484617"
                                 y3="-0.529351"
                                 z3="-1.34535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.057069"
                                 y3="4.254616"
                                 z3="-0.398972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.342274"
                                 y3="4.581808"
                                 z3="-0.842707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.333006"
                                 y3="3.475892"
                                 z3="-1.860265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.532146"
                                 y3="0.679987"
                                 z3="-2.057703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.14151"
                                 y3="1.024559"
                                 z3="2.235483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.18106"
                                 y3="-1.23992"
                                 z3="-2.136135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.79355"
                                 y3="-0.916323"
                                 z3="2.143246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.585435"
                                 y3="1.164326"
                                 z3="1.665821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.151279"
                                 y3="0.642395"
                                 z3="-2.613982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.442937"
                                 y3="-0.49822"
                                 z3="2.102814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.036138"
                                 y3="-1.00569"
                                 z3="-2.159844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                           <bond atomRefs2="a22 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 11 N 2 O 6 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">311.1226609999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H11N2O6P/c1-22(20,13-8-4-11(5-9-13)15(18)19)21-12-6-2-10(3-7-12)14(16)17/h2-9H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,21,22,15,16,18,19,12,13,20,17,14,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1,22.4/rA:33P4OO1O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s1;s1;s10;s10;s2;s12;s13;s8s15s16;s14;s14;s9;s18s20;s19s20;s11;s11;s11;s12;s13;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3317939 0.1289073 0.1064278</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= 12561 NPrTT= 64755 LenC2= 10346 LenP2D= 32415.</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= 250 RedAO= T EigKep= 5.46D-04 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 227 227 228 228 228 MxSgAt= 33 MxSgA2= 33.</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">-1401.73239601208</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1401.84211317354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.109717161463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1390.06866417417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">11.773448999367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1401.75984064233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-11.691176468152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1399.21475390539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.545086736934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.43753698695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.222783081563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.44439063391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006853646959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.50974871272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065358078808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.52564199859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015893285870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53527449010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009632491506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53642699784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001152507744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53648924131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062243473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53654905401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059812700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675774084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000208686828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53674418585</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013554994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675907416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014888308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675917451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675951243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000337922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675966242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675967182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675967264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675967327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1402.53675967330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</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">-1402.53675967</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.396765868569e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.930998271621e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.312033524231e+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=500327024.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209524 IEndB=      209524 NGot=   939524096 MDV=   447103573</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103573 LenY=   447040632</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=  31375 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523512 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=500127486.</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= 31375 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 7.00D+02 1.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 8.80D+02 4.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 2.06D+00 1.26D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.48D-03 4.64D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 4.28D-07 7.52D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">26 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 4.34D-11 6.66D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 7.34D-15 9.98D-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 518 with 102 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 211.61 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">239.824 -10.745 198.413 -2.709 1.867 196.594</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">384.806 -33.307 372.802 -17.719 22.714 587.576</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">PT2821S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-28T04:00:36.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-76.50419 -18.83224 -18.82433 -18.82421 -18.79856 -18.79850 -18.76766 -14.23460 -14.21015 -10.01005 -10.00764 -9.97949 -9.97831 -9.97226 -9.96976 -9.96844 -9.96772 -9.94995 -9.94771 -9.94670 -9.94284 -9.93931 -6.47710 -4.69518 -4.69245 -4.69113 -1.13414 -1.10749 -0.99579 -0.97938 -0.95197 -0.90865 -0.84938 -0.82274 -0.77628 -0.74752 -0.73962 -0.72012 -0.71781 -0.67613 -0.64817 -0.61183 -0.60055 -0.58746 -0.56593 -0.54447 -0.52637 -0.50573 -0.49233 -0.49054 -0.48138 -0.46772 -0.46733 -0.45605 -0.45145 -0.44980 -0.43499 -0.43280 -0.42869 -0.42390 -0.41930 -0.41548 -0.41112 -0.38926 -0.38728 -0.38093 -0.36649 -0.36340 -0.34909 -0.33326 -0.32395 -0.29504 -0.29403 -0.28540 -0.27921 -0.27017 -0.26771 -0.26209 -0.26161 -0.25685 -0.25520 -0.24259 -0.23705</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="167">-0.16485 -0.13710 -0.09883 -0.09454 -0.07284 -0.05361 -0.04480 -0.01596 0.01515 0.02674 0.03821 0.05201 0.05676 0.06485 0.07395 0.08249 0.09326 0.10566 0.11073 0.11493 0.12246 0.12871 0.12965 0.13406 0.13822 0.14698 0.15318 0.15843 0.16736 0.18267 0.18617 0.18996 0.19535 0.19952 0.20824 0.21625 0.22195 0.23611 0.24649 0.24654 0.25523 0.27090 0.28176 0.28508 0.28976 0.29836 0.30076 0.30417 0.31124 0.31582 0.31688 0.32314 0.32821 0.34047 0.34668 0.34945 0.35653 0.36179 0.36557 0.37431 0.37817 0.38100 0.39085 0.39372 0.40494 0.40815 0.42013 0.44121 0.44228 0.44972 0.45547 0.47456 0.48296 0.49120 0.51529 0.51700 0.52888 0.53161 0.53617 0.54253 0.56029 0.56759 0.57963 0.58446 0.59410 0.60694 0.61133 0.62017 0.62892 0.64671 0.65567 0.66767 0.67397 0.68479 0.68782 0.70144 0.71201 0.72055 0.73555 0.75031 0.76663 0.78636 0.80195 0.81135 0.81628 0.83771 0.84719 0.86424 0.87007 0.87641 0.88637 0.89109 0.91582 0.92830 0.94708 0.98998 0.99793 1.01248 1.01937 1.02813 1.05076 1.05640 1.06268 1.07264 1.12658 1.15851 1.18126 1.20183 1.25950 1.28993 1.33727 1.34980 1.36946 1.41296 1.44723 1.52376 1.52884 1.54767 1.71400 1.72845 1.74387 4.67351 4.71768 4.79291 6.33670 22.22285 22.24022 22.48747 22.49557 22.51466 22.52905 22.54048 22.57939 22.58598 22.65768 22.67330 22.71917 22.73835 31.31700 31.34452 41.42493 41.44606 41.47539 41.52308 41.53254 41.55580 166.72352</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">P O O O O O O N N C C C C C C C C C C C C C H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">1.117988 -0.530484 -0.610690 -0.193870 -0.191512 -0.211324 -0.214300 0.029429 0.022202 -0.189132 -0.852335 -0.209871 -0.248486 0.379921 -0.341168 -0.329581 0.388440 -0.308666 -0.353765 0.382164 -0.337249 -0.333036 0.271493 0.295946 0.263192 0.266194 0.297677 0.296359 0.297517 0.307088 0.260640 0.289204 0.290015</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">P O O O O O O N N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">1.117988 -0.530484 -0.610690 -0.193870 -0.191512 -0.211324 -0.214300 0.029429 0.022202 -0.189132 -0.021704 0.056324 0.049190 0.379921 -0.044809 -0.032064 0.388440 -0.001578 -0.093125 0.382164 -0.048044 -0.043022</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.64014587e+00 2.44496737e+00 -1.31869245e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39824088e+02 -1.07446989e+01 1.98413316e+02 -2.70857696e+00 1.86739795e+00 1.96593872e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-5.3305 -0.0019 -0.0011 -0.0005 3.5950 8.1107 11.8269 22.2027 28.3883</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">11.8035 22.1698 28.3444 59.2329 65.2277 71.5443 85.7252 89.9491 113.2402 124.2624 155.6666 184.5885 196.3319 208.7123 223.9097 254.9449 282.0180 308.4933 333.4664 349.7689 373.5868 405.5024 416.0371 432.4148 485.9530 493.6454 499.0347 503.8776 509.1992 557.0719 619.7913 624.2598 659.0013 666.1593 668.4140 684.5515 715.4238 734.2341 746.2628 776.4662 791.3703 834.3583 837.8915 861.0276 868.8865 879.8352 923.8926 950.2552 984.0012 994.3943 994.9055 998.8019 1004.7378 1009.6234 1030.0545 1086.6490 1089.8223 1095.0566 1108.4634 1110.6952 1168.7755 1181.8332 1208.6061 1218.5305 1223.9208 1292.2749 1293.2036 1337.2982 1357.6567 1367.9785 1395.6274 1397.6287 1406.4254 1428.5286 1430.1951 1437.8548 1463.2924 1473.6966 1590.3068 1594.4354 1595.3721 1603.7478 3022.2374 3144.7952 3147.4418 3150.1575 3151.9005 3157.5248 3168.0344 3184.5002 3185.6141 3187.6333 3189.5621</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">12.3087 5.5004 6.3624 7.2541 6.3266 6.8364 7.6354 6.6802 4.7762 1.1287 3.6479 8.8186 7.3167 5.8798 9.4545 6.7456 6.4021 7.1744 7.3492 6.9260 8.1428 2.8926 3.0335 7.9956 7.1300 3.8177 4.0439 6.8316 6.9125 7.1272 7.0945 7.4782 9.1361 4.7643 5.0183 7.6118 6.0435 4.9109 4.7072 9.9085 8.8868 6.1795 1.2992 1.3318 1.5781 1.4269 1.5409 1.3627 1.3284 1.3437 1.3542 3.0141 3.8396 1.3600 4.7621 6.3076 2.4056 3.1921 1.2661 1.3418 1.4615 1.2860 3.6203 5.8969 6.3012 1.2665 1.2733 1.1679 7.8339 5.8466 6.1639 10.2781 5.6884 3.7066 1.0704 1.0518 2.1661 2.3899 7.7520 6.2079 7.9703 6.5773 1.0314 1.1022 1.1018 1.0910 1.0915 1.0922 1.0892 1.0951 1.0946 1.0959 1.0971</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0010 0.0016 0.0030 0.0150 0.0159 0.0206 0.0331 0.0318 0.0361 0.0103 0.0521 0.1770 0.1662 0.1509 0.2793 0.2583 0.3000 0.4023 0.4815 0.4992 0.6696 0.2802 0.3094 0.8808 0.9920 0.5481 0.5933 1.0219 1.0560 1.3031 1.6057 1.7170 2.3377 1.2457 1.3210 2.1016 1.8225 1.5599 1.5445 3.5197 3.2791 2.5346 0.5374 0.5817 0.7020 0.6508 0.7749 0.7250 0.7578 0.7828 0.7898 1.7716 2.2837 0.8168 2.9769 4.3883 1.6834 2.2553 0.9165 0.9753 1.1763 1.0583 3.1158 5.1588 5.5614 1.2462 1.2546 1.2306 8.5077 6.4463 7.0736 11.8289 6.6294 4.4566 1.2900 1.2812 2.7327 3.0581 11.5512 9.2984 11.9523 9.9672 5.5508 6.4222 6.4311 6.3791 6.3891 6.4155 6.4406 6.5431 6.5448 6.5606 6.5761</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.2592 0.0401 0.2473 3.0936 0.1427 0.1090 4.9213 3.1386 2.8145 0.8819 2.8825 5.2936 3.6906 2.1366 3.1154 2.1958 0.6626 2.3479 18.1329 25.4137 39.1098 0.5203 0.1139 23.2959 4.9821 21.5943 44.7664 0.9383 28.1001 15.5957 0.4114 20.8618 60.8755 21.1652 15.0438 89.7351 91.8318 7.1331 16.6584 15.6741 18.0259 242.9815 8.6411 17.8104 83.5097 26.0161 10.2639 111.3008 0.4506 0.5759 2.0100 5.7357 7.8151 0.9386 79.7857 6.0768 83.2548 19.2689 16.0652 17.4620 276.5396 20.9067 388.2827 150.7221 292.1825 0.3464 0.0198 23.2102 83.4572 38.4746 9.4933 31.9499 111.7210 22.4765 8.6860 17.5653 3.1279 119.2135 53.3784 5.7874 2.1907 189.1806 0.5497 1.0888 1.1039 2.2785 2.4454 2.1208 1.5868 0.8376 1.6945 2.5158 3.5195</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">15 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
                  <bond atomRefs2="a22 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">311.1226609999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H11N2O6P/c1-22(20,13-8-4-11(5-9-13)15(18)19)21-12-6-2-10(3-7-12)14(16)17/h2-9H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,21,22,15,16,18,19,12,13,20,17,14,10,9,8,6,7,4,5,3,2,1/E:(2,3)(4,5)(6,7)(8,9)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1,20.1,22.4/rA:33P4OO1O1O1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:s1;s1;;;;;s4s5;s6s7;s1;s1;s10;s10;s2;s12;s13;s8s15s16;s14;s14;s9;s18s20;s19s20;s11;s11;s11;s12;s13;s15;s16;s18;s19;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
