<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134825</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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="-3.2186"
                        y3="-0.2793"
                        z3="-0.1541"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.5166"
                        y3="-0.9544"
                        z3="1.2988"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.1172"
                        y3="-1.6191"
                        z3="-1.0750"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.3811"
                        y3="0.5860"
                        z3="-0.5860"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.7944"
                        y3="-0.7867"
                        z3="-1.2108"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.6176"
                        y3="-0.0829"
                        z3="0.9408"/>
                  <atom elementType="N" id="a7" x3="0.4589" y3="0.6709" z3="0.2805"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.7106"
                        y3="0.3525"
                        z3="-0.0732"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.4316"
                        y3="-1.5468"
                        z3="0.6048"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.0431"
                        y3="2.0108"
                        z3="0.0145"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.5121"
                        y3="1.7694"
                        z3="-0.3504"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.5399"
                        y3="-0.2921"
                        z3="0.2998"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8348"
                        y3="0.4784"
                        z3="0.6714"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6586"
                        y3="-0.0236"
                        z3="-0.5088"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.1066"
                        y3="-0.2833"
                        z3="-0.1523"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.4987"
                        y3="2.4922"
                        z3="-0.8058"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0351"
                        y3="2.6375"
                        z3="0.9095"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.1775"
                        y3="2.3954"
                        z3="0.2526"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.6924"
                        y3="1.9772"
                        z3="-1.4101"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.2592"
                        y3="1.4221"
                        z3="1.0374"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9020"
                        y3="-0.2203"
                        z3="1.5140"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.6359"
                        y3="0.7150"
                        z3="-1.3185"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2335"
                        y3="-0.9610"
                        z3="-0.8864"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.5406"
                        y3="-1.7663"
                        z3="0.8391"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.7577"
                        y3="-1.2397"
                        z3="1.8508"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.9414"
                        y3="-2.1094"
                        z3="-1.2814"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.7334"
                        y3="-0.9612"
                        z3="-0.9865"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 N 3 O 5 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">225.0550609999999</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/C6H12N3O5P/c7-6-8(2-1-5(10)11)3-4-9(6)15(12,13)14/h7,10,12-13H,1-4H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,15,12,9,7,8,5,6,2,3,4,1/E:(12,13)/CRV:5.3,6.3,7.2,11.1,14.1,15.4/rA:27P4OOO1OO1NNN2CCC3CCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;;s7;s8s10;s7s8s9;s7;s13;s5s6s14;s10;s10;s11;s11;s13;s13;s14;s14;s9;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5178.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=000134825.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000134825</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 2 3 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 3 4 8 25 26 15 27 15 10 12 13 11 12 12 24 11 16 17 18 19 14 20 21 15 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.6296 1.6289 1.5122 1.637 0.9808 0.981 1.359 0.9811 1.2232 1.4554 1.3876 1.4432 1.4573 1.3875 1.2958 1.0238 1.5328 1.0946 1.0954 1.0946 1.0948 1.5243 1.0976 1.0967 1.5137 1.0962 1.0964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">2 2 2 3 3 4 1 1 15 10 10 12 1 1 11 12 7 7 7 11 11 16 8 8 8 10 10 18 7 7 8 7 7 7 14 14 20 13 13 13 15 15 22 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 2 3 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">3 4 8 4 8 8 25 26 27 12 13 13 11 12 12 24 11 16 17 16 17 17 10 18 19 18 19 19 8 9 9 14 20 21 20 21 21 15 22 23 22 23 23 6 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">100.0604 110.5563 106.5164 110.9185 106.7406 120.0955 118.7368 118.5383 111.8524 113.1545 120.0752 126.1496 119.4268 127.6789 112.8234 109.927 103.2437 111.7857 110.6569 111.4219 110.6732 108.9867 103.7909 111.6189 110.2556 111.1844 110.9999 108.9377 106.3307 127.9616 125.7073 110.4533 110.1372 110.5788 109.4129 110.6063 105.539 113.0255 109.8042 109.7972 108.0214 107.7783 108.2801 123.0456 111.3617 125.5915</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="66">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">3 4 8 2 4 8 2 2 3 3 4 4 27 27 12 12 12 13 13 13 10 10 13 13 10 10 10 12 12 12 1 1 1 12 12 12 1 1 11 11 24 24 7 7 7 16 16 16 17 17 17 7 7 7 20 20 20 21 21 21 13 13 22 22 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">2 2 2 3 3 3 8 8 8 8 8 8 15 15 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="66">25 25 25 26 26 26 11 12 11 12 11 12 6 14 11 16 17 11 16 17 8 9 8 9 14 20 21 14 20 21 10 18 19 10 18 19 7 9 7 9 7 8 8 18 19 8 18 19 8 18 19 15 22 23 15 22 23 15 22 23 5 6 5 6 5 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="66">86.4652 -156.5468 -24.496 72.7454 -43.9717 -176.469 -123.2301 53.4743 130.542 -52.7536 3.2942 179.9986 -0.15 -179.7688 -8.1538 -128.0307 110.2923 -179.6671 60.4561 -61.2209 5.3935 -174.3978 176.2934 -3.4979 -102.3186 18.6515 134.9123 87.3555 -151.6743 -35.4136 172.3261 52.4894 -68.7329 -4.8445 -124.6812 114.0965 -176.8876 2.9098 -0.0017 179.7957 -0.4734 179.7732 7.3825 127.5144 -111.0464 127.5089 -112.3593 9.0799 -111.0523 9.0796 130.5188 -178.3651 60.9492 -57.9944 60.2346 -60.4511 -179.3947 -55.612 -176.2977 64.7587 177.2008 -2.4064 -61.1044 119.2885 55.6844 -123.9227</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">149</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7021 NPrTT= 35330 LenC2= 6208 LenP2D= 20310.</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= 182 RedAO= T EigKep= 3.44D-03 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 32 out of a maximum of 149</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="75">0.00046 0.00219 0.00301 0.00426 0.00561 0.00818 0.01024 0.01170 0.01667 0.02223 0.02539 0.02939 0.03822 0.04153 0.04216 0.04474 0.04985 0.05310 0.05539 0.05578 0.05941 0.07264 0.08235 0.08344 0.08490 0.09289 0.09603 0.09889 0.10616 0.10855 0.12882 0.13029 0.13185 0.14238 0.15466 0.15977 0.16594 0.17939 0.21847 0.21969 0.23216 0.23800 0.24642 0.24973 0.25037 0.26085 0.28826 0.30062 0.30955 0.32139 0.33970 0.34043 0.34089 0.34101 0.34212 0.34229 0.34271 0.34352 0.34592 0.35658 0.37256 0.39091 0.40560 0.41574 0.43838 0.44785 0.46688 0.51071 0.51446 0.52740 0.63279 0.68344 0.93460 1.60113 15.02466</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.29145356D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00218855 0.00000222 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000130 0.00000027 0.00000027</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="139">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="139">3.05817 3.32957 3.01343 3.48055 3.02610 1.87244 2.63822 1.88288 2.36464 2.81347 2.60052 2.76236 2.80644 2.57500 2.54538 1.92222 2.95252 2.08690 2.09146 2.08211 2.08533 2.92877 2.08991 2.08849 2.86801 2.08488 2.09311 1.94642 2.19461 1.76590 1.91972 1.63515 1.90953 1.89742 1.95508 1.91673 1.92780 2.15279 2.20014 2.14966 2.19583 1.93574 2.13591 1.80201 1.93686 1.91812 1.95295 1.95787 1.89518 1.80471 1.91960 1.90920 1.96608 1.96125 1.90073 1.93975 2.20272 2.14072 1.96921 1.89662 1.92620 1.91735 1.90663 1.84363 1.93989 1.95717 1.91763 1.90679 1.88129 1.85779 2.14113 1.94268 2.19925 1.65324 -2.23114 -0.06651 1.82219 -0.69556 -2.65376 3.12415 0.05580 1.15548 -1.91287 -0.81154 2.40329 0.02490 -3.10063 -0.13301 -2.22803 1.95868 3.07980 0.98477 -1.11170 0.05366 -3.08840 3.12166 -0.02039 -1.51685 0.61398 2.62792 1.70731 -2.44506 -0.43111 3.06906 0.96556 -1.12129 -0.13610 -2.23960 1.95673 3.13392 -0.00724 0.05794 -3.08321 0.05383 -3.08827 0.15520 2.22678 -1.90163 2.23916 -1.97244 0.18233 -1.90898 0.16261 2.31738 -2.97569 1.16742 -0.89493 1.18838 -0.95169 -3.01404 -0.82636 -2.96643 1.25441 -2.78695 0.37136 -0.61806 2.54025 1.39385 -1.73102</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="139">0.00001 -0.00008 -0.00004 0.00016 -0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00009 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00007 0.00029 0.00003 -0.00009 -0.00011 0.00018 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00022 0.00028 -0.00006 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00011 0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00006 0.00003 -0.00014 -0.00001 0.00014 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="139">-0.00004 0.00003 -0.00018 0.00011 0.00065 0.00000 -0.00001 0.00002 0.00002 -0.00012 0.00004 0.00000 -0.00008 0.00004 -0.00006 0.00001 0.00013 0.00001 0.00002 0.00001 -0.00001 0.00009 0.00001 0.00001 0.00005 -0.00001 -0.00003 -0.00009 -0.00012 0.00025 0.00024 -0.00002 -0.00025 -0.00024 -0.00002 0.00000 0.00001 -0.00005 -0.00010 0.00004 -0.00007 0.00007 -0.00002 0.00005 -0.00001 0.00004 -0.00010 0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00007 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00005 0.00000 0.00004 -0.00007 -0.00011 0.00009 -0.00007 0.00002 -0.00007 -0.00001 0.00004 0.00009 -0.00003 0.00004 -0.00001 0.00079 0.00092 0.00073 -0.00091 -0.00088 -0.00066 0.00000 -0.00086 0.00006 -0.00080 -0.00014 -0.00099 -0.00006 -0.00012 0.00015 0.00024 0.00026 0.00224 0.00233 0.00234 0.00022 0.00010 -0.00193 -0.00205 -0.00089 -0.00095 -0.00081 0.00152 0.00146 0.00160 -0.00014 -0.00020 -0.00019 0.00060 0.00054 0.00055 0.00024 0.00036 -0.00053 -0.00041 0.00001 -0.00013 -0.00043 -0.00041 -0.00041 -0.00046 -0.00044 -0.00044 -0.00053 -0.00051 -0.00051 0.00098 0.00103 0.00095 0.00099 0.00104 0.00096 0.00098 0.00103 0.00095 0.00032 0.00025 0.00029 0.00022 0.00042 0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="139">-0.00002 -0.00012 0.00000 0.00010 0.00015 -0.00001 -0.00003 -0.00001 0.00000 0.00006 -0.00001 0.00000 0.00002 -0.00008 0.00004 -0.00001 -0.00006 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00002 -0.00001 -0.00003 0.00000 0.00001 0.00002 0.00004 -0.00002 -0.00003 -0.00005 0.00002 0.00003 0.00016 -0.00002 0.00003 -0.00005 -0.00003 -0.00006 0.00005 0.00000 0.00008 -0.00004 0.00003 0.00004 -0.00001 -0.00002 0.00002 0.00005 0.00003 0.00006 -0.00008 -0.00006 0.00001 0.00000 -0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00003 0.00002 0.00003 -0.00005 -0.00004 0.00003 -0.00004 0.00001 0.00018 0.00021 0.00024 -0.00046 -0.00052 -0.00050 -0.00005 0.00013 -0.00005 0.00013 0.00000 0.00017 0.00007 0.00013 0.00017 0.00019 0.00013 0.00091 0.00093 0.00087 -0.00006 0.00008 -0.00083 -0.00068 -0.00005 -0.00008 -0.00008 0.00081 0.00078 0.00078 0.00032 0.00037 0.00031 0.00017 0.00022 0.00016 -0.00024 -0.00038 -0.00008 -0.00022 -0.00087 -0.00071 -0.00020 -0.00018 -0.00028 -0.00019 -0.00017 -0.00027 -0.00020 -0.00018 -0.00028 0.00051 0.00044 0.00047 0.00053 0.00046 0.00048 0.00051 0.00045 0.00047 0.00031 0.00037 0.00037 0.00043 0.00031 0.00037</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="139">-0.00005 -0.00009 -0.00018 0.00020 0.00081 -0.00001 -0.00003 0.00000 0.00002 -0.00006 0.00003 0.00000 -0.00007 -0.00004 -0.00003 0.00000 0.00007 0.00001 0.00002 0.00001 -0.00001 0.00005 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00007 -0.00008 0.00023 0.00021 -0.00007 -0.00023 -0.00021 0.00013 -0.00002 0.00004 -0.00010 -0.00013 -0.00002 -0.00002 0.00007 0.00006 0.00001 0.00002 0.00007 -0.00011 0.00002 -0.00001 0.00002 0.00003 0.00008 -0.00001 -0.00010 -0.00001 -0.00002 0.00000 0.00003 0.00002 0.00001 0.00003 -0.00008 -0.00007 0.00009 -0.00006 0.00005 -0.00005 0.00002 0.00000 0.00005 0.00000 0.00000 0.00000 0.00097 0.00113 0.00097 -0.00137 -0.00140 -0.00116 -0.00005 -0.00073 0.00001 -0.00067 -0.00014 -0.00082 0.00002 0.00001 0.00032 0.00044 0.00039 0.00314 0.00326 0.00321 0.00016 0.00018 -0.00275 -0.00273 -0.00094 -0.00103 -0.00089 0.00232 0.00224 0.00237 0.00018 0.00017 0.00012 0.00077 0.00076 0.00071 0.00000 -0.00002 -0.00061 -0.00063 -0.00086 -0.00084 -0.00063 -0.00058 -0.00069 -0.00065 -0.00061 -0.00071 -0.00073 -0.00069 -0.00079 0.00149 0.00147 0.00141 0.00152 0.00150 0.00144 0.00150 0.00148 0.00142 0.00063 0.00062 0.00067 0.00066 0.00074 0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="139">3.05811 3.32947 3.01325 3.48075 3.02691 1.87243 2.63818 1.88288 2.36466 2.81341 2.60055 2.76236 2.80637 2.57496 2.54535 1.92222 2.95259 2.08690 2.09149 2.08213 2.08532 2.92882 2.08994 2.08849 2.86803 2.08486 2.09310 1.94634 2.19452 1.76613 1.91993 1.63508 1.90930 1.89721 1.95521 1.91670 1.92783 2.15269 2.20001 2.14964 2.19582 1.93582 2.13598 1.80202 1.93688 1.91820 1.95284 1.95789 1.89517 1.80473 1.91964 1.90927 1.96606 1.96115 1.90071 1.93973 2.20271 2.14074 1.96923 1.89663 1.92623 1.91727 1.90656 1.84372 1.93983 1.95723 1.91758 1.90681 1.88129 1.85784 2.14113 1.94268 2.19925 1.65421 -2.23000 -0.06553 1.82081 -0.69696 -2.65493 3.12410 0.05507 1.15549 -1.91354 -0.81168 2.40247 0.02491 -3.10062 -0.13268 -2.22760 1.95907 3.08294 0.98803 -1.10849 0.05382 -3.08822 3.11890 -0.02313 -1.51779 0.61295 2.62703 1.70963 -2.44282 -0.42874 3.06925 0.96573 -1.12117 -0.13533 -2.23884 1.95744 3.13391 -0.00726 0.05733 -3.08384 0.05298 -3.08910 0.15457 2.22620 -1.90232 2.23851 -1.97305 0.18162 -1.90971 0.16192 2.31659 -2.97420 1.16889 -0.89351 1.18990 -0.95019 -3.01260 -0.82486 -2.96495 1.25582 -2.78633 0.37198 -0.61740 2.54091 1.39459 -1.73029</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">0.000292 0.000053 0.008357 0.002188</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">-1.475524e-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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 1 1 1 2 3 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 3 4 8 25 26 15 27 15 10 12 13 11 12 12 24 11 16 17 18 19 14 20 21 15 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.6183 1.7619 1.5946 1.8418 1.6013 0.9909 1.3961 0.9964 1.2513 1.4888 1.3761 1.4618 1.4851 1.3626 1.347 1.0172 1.5624 1.1043 1.1068 1.1018 1.1035 1.5498 1.1059 1.1052 1.5177 1.1033 1.1076</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">2 2 2 3 3 4 1 1 15 10 10 12 1 1 11 12 7 7 7 11 11 16 8 8 8 10 10 18 7 7 8 7 7 7 14 14 20 13 13 13 15 15 22 5 5 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 1 1 1 1 1 2 3 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">3 4 8 4 8 8 25 26 27 12 13 13 11 12 12 24 11 16 17 16 17 17 10 18 19 18 19 19 8 9 9 14 20 21 20 21 21 15 22 23 22 23 23 6 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">111.5214 125.7416 101.1787 109.992 93.6874 109.4082 108.714 112.0176 109.8204 110.4545 123.3458 126.0589 123.1665 125.8119 110.9099 122.3789 103.2478 110.974 109.9005 111.8956 112.1777 108.5861 103.4023 109.9851 109.3889 112.6478 112.3713 108.9036 111.1396 126.2065 122.6539 112.8275 108.6684 110.363 109.8561 109.2418 105.6323 111.1477 112.1378 109.8723 109.2509 107.7902 106.4435 122.6775 111.3076 126.0077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0003|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">3 4 8 2 4 8 2 2 3 3 4 4 27 27 12 12 12 13 13 13 10 10 13 13 10 10 10 12 12 12 1 1 1 12 12 12 1 1 11 11 24 24 7 7 7 16 16 16 17 17 17 7 7 7 20 20 20 21 21 21 13 13 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">2 2 2 3 3 3 8 8 8 8 8 8 15 15 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="65">25 25 25 26 26 26 11 12 11 12 11 12 6 14 11 16 17 11 16 17 8 9 8 9 14 20 21 14 20 21 10 18 19 10 18 19 7 9 7 9 7 8 8 18 19 8 18 19 8 18 19 15 22 23 15 22 23 15 22 23 5 6 5 6 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="65">94.7235 -127.8349 -3.8106 104.4035 -39.8528 -152.0493 179.0005 3.1968 66.2043 -109.5994 -46.4981 137.6982 1.4265 -177.6528 -7.6207 -127.6569 112.2242 176.4595 56.4232 -63.6956 3.0743 -176.952 178.8578 -1.1685 -86.9088 35.1782 150.569 97.8214 -140.0915 -24.7007 175.8443 55.3226 -64.2453 -7.7977 -128.3195 112.1126 179.5602 -0.4146 3.3199 -176.6549 3.0845 -176.9447 8.892 127.5852 -108.9554 128.2944 -113.0124 10.447 -109.3762 9.3169 132.7763 -170.4948 66.8884 -51.2755 68.0889 -54.5279 -172.6918 -47.347 -169.9638 71.8723 -159.6807 21.2773 -35.4124 145.5456 79.862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.2186"
                                 y3="-0.2793"
                                 z3="-0.1541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.5166"
                                 y3="-0.9544"
                                 z3="1.2988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.1172"
                                 y3="-1.6191"
                                 z3="-1.0750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.3811"
                                 y3="0.5860"
                                 z3="-0.5860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.7944"
                                 y3="-0.7867"
                                 z3="-1.2108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.6176"
                                 y3="-0.0829"
                                 z3="0.9408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a7" x3="0.4589" y3="0.6709" z3="0.2805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.7106"
                                 y3="0.3525"
                                 z3="-0.0732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.4316"
                                 y3="-1.5468"
                                 z3="0.6048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.0431"
                                 y3="2.0108"
                                 z3="0.0145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.5121"
                                 y3="1.7694"
                                 z3="-0.3504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.5399"
                                 y3="-0.2921"
                                 z3="0.2998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.8348"
                                 y3="0.4784"
                                 z3="0.6714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6586"
                                 y3="-0.0236"
                                 z3="-0.5088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.1066"
                                 y3="-0.2833"
                                 z3="-0.1523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.4987"
                                 y3="2.4922"
                                 z3="-0.8058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.0351"
                                 y3="2.6375"
                                 z3="0.9095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.1775"
                                 y3="2.3954"
                                 z3="0.2526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.6924"
                                 y3="1.9772"
                                 z3="-1.4101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.2592"
                                 y3="1.4221"
                                 z3="1.0374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.9020"
                                 y3="-0.2203"
                                 z3="1.5140">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.6359"
                                 y3="0.7150"
                                 z3="-1.3185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2335"
                                 y3="-0.9610"
                                 z3="-0.8864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.5406"
                                 y3="-1.7663"
                                 z3="0.8391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.7577"
                                 y3="-1.2397"
                                 z3="1.8508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.9414"
                                 y3="-2.1094"
                                 z3="-1.2814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.7334"
                                 y3="-0.9612"
                                 z3="-0.9865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 3 O 5 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">225.0550609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N3O5P/c7-6-8(2-1-5(10)11)3-4-9(6)15(12,13)14/h7,10,12-13H,1-4H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,15,12,9,7,8,5,6,2,3,4,1/E:(12,13)/CRV:5.3,6.3,7.2,11.1,14.1,15.4/rA:27P4OOO1OO1NNN2CCC3CCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;;s7;s8s10;s7s8s9;s7;s13;s5s6s14;s10;s10;s11;s11;s13;s13;s14;s14;s9;s2;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.629565 0.000000 1.628927 2.497253 0.000000 1.512180 2.583150 2.588248 0.000000 8.098286 8.683256 7.956428 9.298628 0.000000 7.914759 8.188583 8.139440 9.151784 2.270677 0.000000 3.823057 4.413970 4.457575 4.917685 4.810939 4.277733 0.000000 1.637003 2.617634 2.620941 2.729296 6.701264 6.423697 2.221084 0.000000 3.154339 3.217110 3.168502 4.643855 5.584374 5.267857 2.411712 2.388067 0.000000 3.918773 4.744158 4.879885 4.605312 5.720907 5.192662 1.455367 2.353339 3.627107 0.000000 2.673546 3.762575 3.818812 3.112411 6.859000 6.532338 2.342985 1.457343 3.616223 1.532771 0.000000 2.716914 3.208954 3.208345 4.038628 5.566085 5.201389 1.387567 1.387507 1.295772 2.373090 2.370172 0.000000 5.176139 5.575305 5.654354 6.342716 3.728590 2.851598 1.443246 3.624933 3.040138 2.511230 3.729946 2.524075 0.000000 5.893443 6.501300 6.018810 7.066466 2.374188 2.437732 2.438033 4.406939 3.620715 3.422252 4.542541 3.310035 1.524310 0.000000 7.325201 7.789046 7.403987 8.543116 1.359008 1.223172 3.795198 5.852377 4.771257 4.744547 5.985199 4.668451 2.533721 1.513684 0.000000 4.682333 5.694825 5.481787 5.243506 5.419248 5.162082 2.121029 3.161649 4.378216 1.094617 2.184753 3.170705 2.832432 3.329058 4.598631 0.000000 4.497280 5.066347 5.656313 5.093917 6.234722 5.329246 2.107786 3.038814 4.221258 1.095396 2.175953 3.047116 2.820873 3.996971 5.122070 1.782776 0.000000 2.898847 3.756179 4.331486 2.972042 7.802223 7.265602 3.150442 2.120750 4.325870 2.181805 1.094642 3.147478 4.466412 5.460692 6.843193 2.879519 2.320717 0.000000 2.999769 4.388636 3.882747 3.137465 7.053895 7.041793 3.031937 2.104111 4.250649 2.179634 1.094830 3.066225 4.361214 4.873063 6.349829 2.330520 2.966614 1.781793 0.000000 5.858389 6.251076 6.528155 6.886804 4.044804 2.799358 2.092434 4.258731 4.030126 2.587176 4.033523 3.364149 1.097561 2.154136 2.781486 2.764392 2.537750 4.609504 4.681189 0.000000 5.385776 5.472334 5.818241 6.673640 4.013891 2.778834 2.097212 3.987252 2.834067 3.318090 4.369322 2.728060 1.096664 2.168607 2.764197 3.835150 3.466664 5.007528 5.128263 1.747060 0.000000 6.051416 6.891329 6.213330 7.056308 2.631696 3.109375 2.701495 4.535884 4.269002 3.260832 4.388038 3.703897 2.158111 1.096202 2.125931 2.826469 3.927359 5.334878 4.509514 2.488405 3.071881 0.000000 5.543137 6.151324 5.394317 6.799734 2.587243 3.129481 2.678425 4.235859 3.109598 3.850471 4.666037 3.089700 2.158142 1.096362 2.122895 3.865310 4.583385 5.658592 4.931528 3.062814 2.533860 1.776967 0.000000 4.162836 4.163097 4.130974 5.638028 4.822501 4.412041 2.501730 3.223276 1.023841 3.909879 4.257894 1.905673 2.596489 3.056102 3.987295 4.565334 4.433277 5.005177 4.904996 3.627507 2.167721 3.899022 2.547895 0.000000 2.270335 0.980831 2.972119 3.450594 8.161668 7.520727 4.057431 2.708006 2.656608 4.615929 3.930838 2.867435 5.043204 6.031825 7.214272 5.620386 4.870160 4.013082 4.702848 5.737254 4.781779 6.554101 5.699300 3.489932 0.000000 2.267711 2.858656 0.980969 2.818173 8.835651 9.072009 5.434357 3.535133 4.024048 5.818260 4.670476 4.168090 6.623792 6.964731 8.329454 6.412130 6.568535 5.075207 4.666354 7.503050 6.747465 7.158176 6.293190 4.970167 3.459509 0.000000 9.016440 9.528124 8.875460 10.239987 0.981062 2.393931 5.664750 7.614004 6.393934 6.572879 7.769046 6.438677 4.474390 3.249875 1.949850 6.273811 7.001149 8.682423 7.997258 4.674009 4.634766 3.537566 3.501331 5.562928 8.956931 9.747158 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                                 x3="0.373795"
                                 y3="-1.677312"
                                 z3="1.566883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.449696"
                                 y3="-1.830993"
                                 z3="1.294163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.454162"
                                 y3="-0.862849"
                                 z3="-1.817976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.866974"
                                 y3="-0.808112"
                                 z3="-0.730457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 3 O 5 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">225.0550609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N3O5P/c7-6-8(2-1-5(10)11)3-4-9(6)15(12,13)14/h10,12H,1-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,15,12,9,7,8,5,6,3,2,4,1/E:(13,14)/CRV:5.3,6.3,11.1,13.1,14.1,15.4/rA:27P4O1OO1OO1NNNCCC3CCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;;s7;s8s10;s7s8s9;s7;s13;s5s6s14;s10;s10;s11;s11;s13;s13;s14;s14;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.618312 0.000000 1.761930 2.795598 0.000000 1.594636 2.859482 2.751078 0.000000 8.502232 8.395323 8.513128 9.725273 0.000000 7.871952 7.506897 8.345949 9.028883 2.324053 0.000000 4.041805 4.364628 4.604355 4.978928 4.903985 4.294421 0.000000 1.841829 2.677123 2.629475 2.808406 6.918988 6.354450 2.258991 0.000000 3.187463 2.578351 4.069274 4.495001 5.985455 4.933495 2.428551 2.377329 0.000000 4.184672 4.999890 4.570221 4.764141 5.678023 5.419867 1.488825 2.392132 3.660914 0.000000 2.930988 4.101443 3.245422 3.372293 6.918313 6.656151 2.392459 1.485103 3.635015 1.562409 0.000000 2.861141 2.992972 3.632095 3.998041 5.825430 5.058869 1.376135 1.362633 1.346956 2.354215 2.346653 0.000000 5.372058 5.417292 5.927806 6.366150 3.739635 2.880473 1.461779 3.668352 3.033777 2.597310 3.812589 2.529560 0.000000 6.172996 6.194844 6.337092 7.337424 2.406714 2.470244 2.509312 4.532302 3.835763 3.420295 4.589587 3.459063 1.549837 0.000000 7.498549 7.317105 7.742487 8.688338 1.396084 1.251315 3.831447 5.911020 4.812710 4.808435 6.052392 4.717060 2.530329 1.517686 0.000000 4.953021 5.808583 4.992793 5.588703 5.257872 5.449171 2.147836 3.216669 4.402627 1.104338 2.224312 3.153357 2.895701 3.236648 4.633188 0.000000 4.792187 5.610648 5.414117 5.100985 6.121291 5.656172 2.136179 3.085893 4.275386 1.106755 2.229687 3.044069 2.927769 3.985448 5.195619 1.795436 0.000000 3.140930 4.470742 3.684805 3.027338 7.853378 7.470174 3.217257 2.130259 4.358766 2.231784 1.101807 3.136877 4.590305 5.528815 6.945966 2.941327 2.410179 0.000000 3.200017 4.479580 2.887735 3.705554 7.092516 7.158821 3.082430 2.123999 4.233875 2.229638 1.103509 3.027618 4.433100 4.888169 6.401294 2.401470 3.045184 1.794304 0.000000 6.057993 6.234942 6.697771 6.851122 3.972345 3.073710 2.096383 4.290788 3.952838 2.730064 4.160575 3.319395 1.105933 2.188481 2.846489 2.973806 2.655836 4.759755 4.857597 0.000000 5.503479 5.240255 6.256735 6.546559 4.042404 2.565604 2.117197 3.997744 2.714194 3.459170 4.473462 2.696852 1.105181 2.179995 2.674011 3.929652 3.705430 5.194831 5.181077 1.761595 0.000000 6.512505 6.775574 6.487984 7.583640 2.504886 3.270683 2.862378 4.806552 4.608372 3.293476 4.532839 3.969762 2.215376 1.103269 2.150512 2.765757 3.862166 5.454631 4.673272 2.524670 3.108239 0.000000 5.760648 5.670399 5.752001 7.079029 2.811899 3.032276 2.713241 4.313588 3.452160 3.735979 4.586601 3.268648 2.189952 1.107627 2.134813 3.587366 4.515485 5.621186 4.743146 3.100913 2.596954 1.770839 0.000000 4.199426 3.447675 5.028948 5.481705 5.433226 4.150770 2.716722 3.305014 1.017196 4.138709 4.422404 2.077599 2.794816 3.509128 4.206157 4.796959 4.674932 5.173020 5.036629 3.730181 2.169921 4.448385 3.174444 0.000000 2.616515 1.601343 3.621629 3.971048 6.975914 5.948039 3.326408 2.508445 1.074153 4.356154 3.959114 2.025489 4.092207 4.854722 5.841299 5.139474 4.978570 4.565669 4.481024 4.984129 3.767314 5.584143 4.364533 1.850166 0.000000 2.322750 3.351894 0.990853 2.854943 9.470143 9.336195 5.557235 3.503681 4.984466 5.415333 3.993745 4.584281 6.903842 7.313873 8.725530 5.815582 6.205250 4.248599 3.558010 7.646712 7.232043 7.427162 6.719172 5.952293 4.432778 0.000000 9.345632 9.136465 9.415641 10.581774 0.996378 2.412439 5.739491 7.785227 6.673654 6.574695 7.842143 6.630447 4.474856 3.278643 1.971076 6.198358 6.949557 8.758752 8.059505 4.630798 4.609548 3.470668 3.669801 6.017333 7.660224 10.378417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2880084 0.2154536 0.2040467</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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 7021 NPrTT= 35330 LenC2= 6179 LenP2D= 20123.</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= 182 RedAO= T EigKep= 3.63D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 175 175 175 175 175 MxSgAt= 27 MxSgA2= 27.</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">-1115.82472019156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.56003919590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.264680995661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.18814605579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.628106859889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.26743057324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.079284517448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.40350089688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136070323645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41337849361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009877596727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41560135667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002222863058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41593529205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000333935378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41596531120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030019155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41596804102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002729815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41602508005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057039028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41602529020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000210151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41602534595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41602546697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41602548166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41602548218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41602548217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41602548216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1116.41602548</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.113394903172e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.026456346791e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.597495062686e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   939524096 MDV=   800734406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734406 LenY=   800700841</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.40189388e+00 8.38078687e-01 -2.16371223e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">15 8 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017855032 -0.036290255 0.004491430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010518764 -0.010671815 0.050266944</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017655197 -0.036498060 -0.037819306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047612290 0.056299842 -0.019607701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001900412 -0.008456039 -0.027292948</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019062152 0.007847003 0.040779700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002983024 0.013989853 -0.000816674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.024470453 0.018881831 -0.001674714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012042684 -0.013012077 0.005709376</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000319744 0.002802531 0.000452874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001291678 0.015292640 -0.009483849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023622621 0.001240529 0.002443927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002766728 -0.003755631 0.003533411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007874484 -0.004299417 -0.001350338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027949243 0.002680268 -0.013697389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003829115 0.004471509 -0.004386942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002780372 0.006317142 0.005868803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005135327 0.002552808 0.000971201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003257802 0.002560972 -0.004913807</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000947968 0.004385678 0.002389739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001269359 -0.005380091 0.005328012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001270455 0.001156188 -0.006804581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002361610 -0.003215030 -0.006099841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006557236 -0.009729732 0.004467896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005882768 -0.007379127 0.002960667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002216577 0.000060958 0.000640551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011485767 -0.001852481 0.003643559</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056299842</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015916500</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">-1116.48399459749</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48402244179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027844294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48402192571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000516075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48402264457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000718859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48402272926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48402275346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024197</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48402275403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48402275409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48402275410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-1116.48402275</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.111998337203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.972036071755e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.571436591646e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=141853843.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120160 IEndB=      120160 NGot=   939524096 MDV=   800734406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   800734406 LenY=   800700841</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=  16653 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="182">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-76.478319 -18.842437 -18.800431 -18.761895 -18.716475 -18.712197 -14.074505 -14.046567 -14.037384 -10.073145 -10.057773 -9.987088 -9.979875 -9.964476 -9.957017 -6.447252 -4.664004 -4.663469 -4.662680 -1.049653 -0.975901 -0.970039 -0.927139 -0.877712 -0.859890 -0.848376 -0.831006 -0.757921 -0.715615 -0.672051 -0.620570 -0.590977 -0.566509 -0.552302 -0.525055 -0.489423 -0.483372 -0.476033 -0.464596 -0.445412 -0.444314 -0.433811 -0.422082 -0.415093 -0.400156 -0.390897 -0.381436 -0.370322 -0.365202 -0.364515 -0.353758 -0.328476 -0.308405 -0.307153 -0.267904 -0.256715 -0.249744 -0.236253 -0.228640 -0.221085 -0.210451 -0.196412 -0.084947 -0.034874 -0.015384 0.011533 0.016802 0.030734 0.043725 0.056536 0.057959 0.064399 0.075720 0.088686 0.097374 0.103759 0.104487 0.117013 0.119928 0.127634 0.145766 0.147787 0.162335 0.165526 0.186040 0.193032 0.208370 0.211562 0.226965 0.231853 0.234453 0.248703 0.255336 0.277798 0.291779 0.298688 0.321250 0.330085 0.336485 0.338556 0.350422 0.359367 0.370239 0.384044 0.406778 0.413993 0.418488 0.439466 0.453329 0.466370 0.484757 0.488154 0.506986 0.518113 0.524738 0.568248 0.583219 0.597794 0.614165 0.633860 0.643910 0.657336 0.669005 0.674266 0.710838 0.718819 0.735274 0.756976 0.775222 0.792989 0.804258 0.812290 0.828285 0.832156 0.851811 0.860688 0.880075 0.884654 0.897005 0.908642 0.922170 0.961291 0.972987 0.985250 0.988527 1.030620 1.049185 1.058629 1.107965 1.130167 1.145723 1.152615 1.158631 1.266952 1.326160 1.397583 1.418504 1.435646 1.533099 1.533949 1.580043 1.650314 1.725574 4.630655 4.674141 4.773959 6.207079 22.313790 22.357622 22.476022 22.511264 22.582827 22.602670 31.424054 31.496315 31.511955 41.417606 41.432468 41.493044 41.535188 41.563212 166.552386</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">106.133649 29.116031 29.117196 29.118546 29.119135 29.119227 22.046056 22.045644 22.044917 15.958129 15.959630 15.958774 15.958501 15.958255 15.955505 15.609609 14.678243 14.677835 14.671706 2.513413 1.827653 2.845192 2.514166 2.272420 2.304750 2.128408 2.846266 1.602346 1.664093 1.701663 1.502120 1.941741 1.784879 1.695151 1.451019 1.502383 1.266097 1.222165 1.709267 1.678666 2.024938 1.696663 1.792509 1.467712 1.434974 1.631755 1.646097 1.841876 1.372008 2.112794 1.324653 2.355971 2.408001 2.311571 2.411736 2.141869 1.865732 1.999276 2.208813 2.109512 2.240751 2.379511 2.279597 2.119409 3.071984 1.599358 1.494143 2.139033 1.795370 1.553677 1.328261 1.799171 1.483013 2.154532 1.463396 1.847783 1.595893 2.223584 1.442345 1.969455 1.726674 1.532916 1.553652 1.529009 1.606015 1.648045 1.723237 1.502068 1.833120 1.565258 1.581383 1.546960 1.560788 1.984147 1.513719 1.409469 2.034433 2.095573 2.288443 1.521236 1.723074 2.080460 2.395060 2.097145 2.465141 2.506564 2.595104 2.046349 3.260931 2.558181 2.736154 2.493259 2.611186 2.298412 2.290462 2.525220 2.355940 2.468567 2.472164 2.319069 2.376430 2.487727 2.522701 2.525605 2.439608 2.579171 2.872269 2.820672 2.653868 2.774561 2.705749 2.599777 2.856434 2.851172 2.800016 2.968555 2.923119 3.100567 2.960986 2.967411 2.877135 2.648952 2.721376 2.594496 2.920719 2.826394 2.569125 2.617330 2.767357 2.968592 2.753718 2.708365 3.120929 3.356668 3.013430 4.626874 3.285840 3.906525 4.183504 4.687336 4.894171 5.183370 5.102824 11.466545 11.480700 11.531243 25.398573 57.403434 57.400865 57.406415 57.406875 57.380443 57.380696 80.071205 80.071688 80.075819 105.855123 105.856746 105.842984 105.847841 105.845474 431.358984</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.111998337203D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5228.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T13:45:28.000+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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">P O O O O O N N N C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">1.455319 -0.680669 -0.668401 -0.602861 -0.391464 -0.219188 -0.167307 -0.679761 -0.342731 -0.394868 -0.352206 0.254160 -0.408618 -0.469660 0.177073 0.238398 0.243826 0.268013 0.266122 0.249377 0.248760 0.259740 0.275777 0.237348 0.409733 0.410266 0.383823</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="57">-18.71220 -14.07451 -14.04657 -14.03738 -10.07315 -10.05777 -9.98709 -9.97987 -9.96448 -9.95702 -6.44725 -4.66400 -4.66347 -4.66268 -1.04965 -0.97590 -0.97004 -0.92714 -0.87771 -0.85989 -0.84838 -0.83101 -0.75792 -0.71562 -0.67205 -0.62057 -0.59098 -0.56651 -0.55230 -0.52505 -0.48942 -0.48337 -0.47603 -0.46460 -0.44541 -0.44431 -0.43381 -0.42208 -0.41509 -0.40016 -0.39090 -0.38144 -0.37032 -0.36520 -0.36451 -0.35376 -0.32848 -0.30840 -0.30715 -0.26790 -0.25672 -0.24974 -0.23625 -0.22864 -0.22108 -0.21045 -0.19641</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.08495 -0.03487 -0.01538 0.01153 0.01680 0.03073 0.04373 0.05654 0.05796 0.06440 0.07572 0.08869 0.09737 0.10376 0.10449 0.11701 0.11993 0.12763 0.14577 0.14779 0.16233 0.16553 0.18604 0.19303 0.20837 0.21156 0.22697 0.23185 0.23445 0.24870 0.25534 0.27780 0.29178 0.29869 0.32125 0.33009 0.33649 0.33856 0.35042 0.35937 0.37024 0.38404 0.40678 0.41399 0.41849 0.43947 0.45333 0.46637 0.48476 0.48815 0.50699 0.51811 0.52474 0.56825 0.58322 0.59779 0.61416 0.63386 0.64391 0.65734 0.66900 0.67427 0.71084 0.71882 0.73527 0.75698 0.77522 0.79299 0.80426 0.81229 0.82828 0.83216 0.85181 0.86069 0.88008 0.88465 0.89700 0.90864 0.92217 0.96129 0.97299 0.98525 0.98853 1.03062 1.04919 1.05863 1.10797 1.13017 1.14572 1.15262 1.15863 1.26695 1.32616 1.39758 1.41850 1.43565 1.53310 1.53395 1.58004 1.65031 1.72557 4.63066 4.67414 4.77396 6.20708 22.31379 22.35762 22.47602 22.51126 22.58283 22.60267 31.42405 31.49632 31.51195 41.41761 41.43247 41.49304 41.53519 41.56321 166.55239</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-76.47832 -18.84244 -18.80043 -18.76190 -18.71647 -18.71220 -14.07451 -14.04657 -14.03738 -10.07315 -10.05777 -9.98709 -9.97987 -9.96448 -9.95702 -6.44725 -4.66400 -4.66347 -4.66268 -1.04965 -0.97590 -0.97004 -0.92714 -0.87771 -0.85989 -0.84838 -0.83101 -0.75792 -0.71562 -0.67205 -0.62057 -0.59098 -0.56651 -0.55230 -0.52505 -0.48942 -0.48337 -0.47603 -0.46460 -0.44541 -0.44431 -0.43381 -0.42208 -0.41509 -0.40016 -0.39090 -0.38144 -0.37032 -0.36520 -0.36451 -0.35376 -0.32848 -0.30840 -0.30715 -0.26790 -0.25672 -0.24974 -0.23625 -0.22864 -0.22108 -0.21045 -0.19641 -0.08495 -0.03487 -0.01538 0.01153 0.01680 0.03073 0.04373 0.05654 0.05796 0.06440 0.07572 0.08869 0.09737 0.10376 0.10449 0.11701 0.11993 0.12763 0.14577 0.14779 0.16233 0.16553 0.18604 0.19303 0.20837 0.21156 0.22697 0.23185 0.23445 0.24870 0.25534 0.27780 0.29178 0.29869 0.32125 0.33009 0.33649 0.33856 0.35042 0.35937 0.37024 0.38404 0.40678 0.41399 0.41849 0.43947 0.45333 0.46637 0.48476 0.48815 0.50699 0.51811 0.52474 0.56825 0.58322 0.59779 0.61416 0.63386 0.64391 0.65734 0.66900 0.67427 0.71084 0.71882 0.73527 0.75698 0.77522 0.79299 0.80426 0.81229 0.82828 0.83216 0.85181 0.86069 0.88008 0.88465 0.89700 0.90864 0.92217 0.96129 0.97299 0.98525 0.98853 1.03062 1.04919 1.05863 1.10797 1.13017 1.14572 1.15262 1.15863 1.26695 1.32616 1.39758 1.41850 1.43565 1.53310 1.53395 1.58004 1.65031 1.72557 4.63066 4.67414 4.77396 6.20708 22.31379 22.35762 22.47602 22.51126 22.58283 22.60267 31.42405 31.49632 31.51195 41.41761 41.43247 41.49304 41.53519 41.56321 166.55239</array>
                        <matrix cols="182"
                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">1   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">0.74225 1.22732 0.95377 1.02790 1.05031 0.17144 1.82872 1.83152 1.82854 0.16608 0.16457 0.16603 0.54074 0.58237 0.53748 0.28340 0.23133 0.30798 1.13260 0.85924 0.94928 0.99761 1.16971 1.03816 1.14204 0.51162 0.42622 0.48672 1.13241 0.85947 0.93910 0.95009 1.07948 1.30513 1.03857 0.38166 0.58300 0.42035 1.13272 0.85906 0.96478 0.99705 1.06232 1.05770 1.19317 0.43133 0.43824 0.50290 1.13238 0.85936 0.95638 0.88634 1.02211 1.24686 1.17421 0.23172 0.49278 0.40258 1.13255 0.85915 0.97844 0.85502 1.27565 1.02631 1.07004 0.43029 0.36695 0.23975 1.15909 0.83120 0.81465 0.68042 0.95342 0.98649 1.16612 0.08710 0.13140 0.37059 1.15926 0.83100 0.81122 0.81530 0.96900 0.98821 1.10563 0.25072 0.27752 0.38545 1.15909 0.83125 0.82419 0.75447 1.04585 0.99780 1.10456 0.27850 0.23310 0.40561 1.17434 0.81423 0.73507 0.64021 0.87548 0.82598 0.92727 0.09401 0.09652 0.19286 1.17432 0.81424 0.73511 0.63733 0.88203 0.81362 0.93785 0.08387 0.09152 0.17184 1.17445 0.81453 0.78960 0.06944 0.85282 0.86129 0.81458 -0.02049 0.00541 0.10720 1.17429 0.81431 0.73046 0.64975 0.76989 0.96635 0.90881 0.04562 0.21604 0.11154 1.17423 0.81420 0.72962 0.62840 0.85606 0.92916 0.90802 0.08962 0.20825 0.12754 1.17470 0.81400 0.81185 0.23152 0.87204 0.72474 0.82077 0.10771 0.17695 0.06295 0.51502 0.24468 0.51397 0.23590 0.51080 0.21926 0.51183 0.22329 0.51156 0.24149 0.50998 0.24665 0.50694 0.23198 0.50293 0.22361 0.49038 0.18608 0.42908 0.14421 0.47423 0.14622 0.47040 0.14302</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">P O O O O O N N N C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">1.358244 -0.713202 -0.689270 -0.639265 -0.404714 -0.234159 -0.180485 -0.593323 -0.634429 -0.375962 -0.341713 0.531181 -0.387050 -0.465101 0.202763 0.240295 0.250124 0.269947 0.264884 0.246946 0.243370 0.261081 0.273467 0.323544 0.426708 0.379541 0.386579</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.73794593e+00 1.24143383e+00 -1.20534825e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">9.5009 3.1554 -3.0637</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.4695</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-116.4395 -93.0058 -100.5075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.6648 9.2380 -0.3703</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.1219 10.3118 2.8101 -3.6648 9.2380 -0.3703</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">293.2031 37.9511 -37.2346 56.8906 -18.7558 -117.4267 16.6493 10.1279 -15.7705 0.5450</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4974.5601 -682.8639 -479.9975 10.2915 216.5895 -77.7565 73.0645 77.1595 63.2203 -1033.6931 -1055.4534 -191.5817 108.4098 39.5123 -1.0464</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1116.4840228</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.471E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.466E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.7558316,7.6665851,2.0892465,-2.7246738,6.8681947,-0.2752978</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C6H12N3O5P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">3.7379459 1.2414338 -1.2053483</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="-3.42363381"
                        y3="-0.4838308"
                        z3="0.22885705">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000069198 -0.000026514 -0.000039765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000053634 -0.000005084 -0.000031197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000006513 0.000020002 0.000081479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032490 -0.000022964 -0.000011739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006919 0.000003365 0.000003690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000002810 0.000007558 0.000006820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000010958 -0.000030001 -0.000038360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000053859 0.000018525 -0.000023418</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000086291 0.000067248 0.000030387</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000000408 0.000019351 0.000003834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000014224 -0.000014887 0.000013047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000026513 0.000017548 -0.000012834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000877 0.000000461 0.000034393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002541 0.000002993 0.000004771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001325 -0.000005460 -0.000001268</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000007136 -0.000004085 -0.000003985</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000000899 0.000001005 -0.000003348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001913 0.000002379 -0.000001415</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004159 0.000003000 -0.000003907</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000441 0.000003999 -0.000002421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001698 0.000005056 -0.000000526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000805 0.000002519 -0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000003612 0.000003338 -0.000006944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000562 -0.000013762 -0.000020655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000050338 -0.000048752 0.000026145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009586 -0.000010057 -0.000005667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001449 0.000003217 0.000003352</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.03459547"
                        y3="-1.81305045"
                        z3="1.06597019"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.51720144"
                        y3="-0.81279456"
                        z3="-1.49956031"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.53259024"
                        y3="0.5853212"
                        z3="0.64116073"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.97932377"
                        y3="-0.50486524"
                        z3="-1.06644437"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.38853385"
                        y3="-0.69983884"
                        z3="1.17279075"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.43261571"
                        y3="0.72472215"
                        z3="0.29907026"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.78641921"
                        y3="0.35032971"
                        z3="0.10221237"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.50413591"
                        y3="-1.3330765"
                        z3="1.18553494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.08027848"
                        y3="1.96760033"
                        z3="-0.34029864"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.58321924"
                        y3="1.63718521"
                        z3="-0.610699"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.60234415"
                        y3="-0.14347469"
                        z3="0.56144171"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.83326323"
                        y3="0.53088199"
                        z3="0.66975918"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69042208"
                        y3="-0.03203177"
                        z3="-0.49230873"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07100657"
                        y3="-0.43610022"
                        z3="-0.00848303"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.46754832"
                        y3="2.18699745"
                        z3="-1.27373974"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.04154236"
                        y3="2.82418449"
                        z3="0.34986774"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.26516661"
                        y3="2.40287476"
                        z3="-0.20740519"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.79618604"
                        y3="1.49867531"
                        z3="-1.68456655"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.24742993"
                        y3="1.49923666"
                        z3="1.00716522"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.9106047"
                        y3="-0.14562493"
                        z3="1.54026552"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.7920452"
                        y3="0.68903806"
                        z3="-1.32112363"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2040241"
                        y3="-0.93179277"
                        z3="-0.91737904"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.37379492"
                        y3="-1.67731183"
                        z3="1.56688309"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.44969632"
                        y3="-1.83099307"
                        z3="1.29416256"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.45416205"
                        y3="-0.86284932"
                        z3="-1.81797579"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.86697422"
                        y3="-0.80811232"
                        z3="-0.73045731"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">225.0550609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N3O5P/c7-6-8(2-1-5(10)11)3-4-9(6)15(12,13)14/h10,12H,1-4,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,15,12,9,7,8,5,6,3,2,4,1/E:(13,14)/CRV:5.3,6.3,11.1,13.1,14.1,15.4/rA:27P4O1OO1OO1NNNCCC3CCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;;s7;s8s10;s7s8s9;s7;s13;s5s6s14;s10;s10;s11;s11;s13;s13;s14;s14;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134825</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C6H12N3O5P)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="P"
                        id="a1"
                        x3="-3.42363"
                        y3="-0.48383"
                        z3="0.22886"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.03459"
                        y3="-1.81305"
                        z3="1.06597"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.5172"
                        y3="-0.8128"
                        z3="-1.49956"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.53259"
                        y3="0.58532"
                        z3="0.64116"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.97932"
                        y3="-0.50487"
                        z3="-1.06644"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.38853"
                        y3="-0.69984"
                        z3="1.17279"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.43262"
                        y3="0.72472"
                        z3="0.29907"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.78642"
                        y3="0.35033"
                        z3="0.10221"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.50414"
                        y3="-1.33308"
                        z3="1.18554"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.08028"
                        y3="1.9676"
                        z3="-0.3403"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.58322"
                        y3="1.63719"
                        z3="-0.6107"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.60234"
                        y3="-0.14348"
                        z3="0.56144"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.83326"
                        y3="0.53088"
                        z3="0.66976"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69042"
                        y3="-0.03203"
                        z3="-0.49231"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.07101"
                        y3="-0.4361"
                        z3="-0.00848"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.46755"
                        y3="2.1870"
                        z3="-1.27374"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.04154"
                        y3="2.82418"
                        z3="0.34987"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.26517"
                        y3="2.40288"
                        z3="-0.20741"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.79619"
                        y3="1.49868"
                        z3="-1.68457"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.24743"
                        y3="1.49924"
                        z3="1.00717"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.91061"
                        y3="-0.14563"
                        z3="1.54027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.79205"
                        y3="0.68904"
                        z3="-1.32112"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.20402"
                        y3="-0.93179"
                        z3="-0.91738"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.3738"
                        y3="-1.67731"
                        z3="1.56688"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.4497"
                        y3="-1.83099"
                        z3="1.29416"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.45416"
                        y3="-0.86285"
                        z3="-1.81798"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.86697"
                        y3="-0.80811"
                        z3="-0.73046"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <formula concise="C 6 H 12 N 3 O 5 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">225.0550609999999</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/C6H12N3O5P/c7-6-8(2-1-5(10)11)3-4-9(6)15(12,13)14/h10,12H,1-4,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,15,12,9,7,8,5,6,3,2,4,1/E:(13,14)/CRV:5.3,6.3,11.1,13.1,14.1,15.4/rA:27P4O1OO1OO1NNNCCC3CCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;;s7;s8s10;s7s8s9;s7;s13;s5s6s14;s10;s10;s11;s11;s13;s13;s14;s14;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4963.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=000134825-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000134825</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">31 16 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">1 0 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">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">0.000159 0.000049 0.041407 0.011684</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">-2.808333e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1172.1171319896</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">62</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">62</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-3.423634"
                                 y3="-0.483831"
                                 z3="0.228857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.034595"
                                 y3="-1.81305"
                                 z3="1.06597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.517201"
                                 y3="-0.812795"
                                 z3="-1.49956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.53259"
                                 y3="0.585321"
                                 z3="0.641161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.979324"
                                 y3="-0.504865"
                                 z3="-1.066444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="4.388534"
                                 y3="-0.699839"
                                 z3="1.172791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.432616"
                                 y3="0.724722"
                                 z3="0.29907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.786419"
                                 y3="0.35033"
                                 z3="0.102212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.504136"
                                 y3="-1.333077"
                                 z3="1.185535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.080278"
                                 y3="1.9676"
                                 z3="-0.340299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.583219"
                                 y3="1.637185"
                                 z3="-0.610699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.602344"
                                 y3="-0.143475"
                                 z3="0.561442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.833263"
                                 y3="0.530882"
                                 z3="0.669759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.690422"
                                 y3="-0.032032"
                                 z3="-0.492309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.071007"
                                 y3="-0.4361"
                                 z3="-0.008483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.467548"
                                 y3="2.186997"
                                 z3="-1.27374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.041542"
                                 y3="2.824184"
                                 z3="0.349868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-2.265167"
                                 y3="2.402875"
                                 z3="-0.207405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.796186"
                                 y3="1.498675"
                                 z3="-1.684567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.24743"
                                 y3="1.499237"
                                 z3="1.007165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.910605"
                                 y3="-0.145625"
                                 z3="1.540266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.792045"
                                 y3="0.689038"
                                 z3="-1.321124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.204024"
                                 y3="-0.931793"
                                 z3="-0.917379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.373795"
                                 y3="-1.677312"
                                 z3="1.566883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.449696"
                                 y3="-1.830993"
                                 z3="1.294163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.454162"
                                 y3="-0.862849"
                                 z3="-1.817976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.866974"
                                 y3="-0.808112"
                                 z3="-0.730457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 3 O 5 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">225.0550609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N3O5P/c7-6-8(2-1-5(10)11)3-4-9(6)15(12,13)14/h10,12H,1-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,15,12,9,7,8,5,6,3,2,4,1/E:(13,14)/CRV:5.3,6.3,11.1,13.1,14.1,15.4/rA:27P4O1OO1OO1NNNCCC3CCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;;s7;s8s10;s7s8s9;s7;s13;s5s6s14;s10;s10;s11;s11;s13;s13;s14;s14;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 1.618312 0.000000 1.761930 2.795597 0.000000 1.594636 2.859482 2.751078 0.000000 8.502232 8.395322 8.513128 9.725273 0.000000 7.871953 7.506896 8.345949 9.028883 2.324053 0.000000 4.041806 4.364628 4.604355 4.978929 4.903985 4.294421 0.000000 1.841830 2.677123 2.629475 2.808406 6.918988 6.354450 2.258991 0.000000 3.187463 2.578351 4.069274 4.495001 5.985456 4.933495 2.428551 2.377330 0.000000 4.184672 4.999890 4.570221 4.764141 5.678023 5.419866 1.488825 2.392132 3.660914 0.000000 2.930988 4.101443 3.245422 3.372293 6.918313 6.656151 2.392459 1.485102 3.635015 1.562409 0.000000 2.861142 2.992971 3.632094 3.998041 5.825430 5.058869 1.376135 1.362633 1.346956 2.354215 2.346653 0.000000 5.372058 5.417291 5.927805 6.366150 3.739635 2.880473 1.461778 3.668352 3.033777 2.597309 3.812588 2.529560 0.000000 6.172996 6.194843 6.337092 7.337423 2.406714 2.470245 2.509312 4.532302 3.835763 3.420294 4.589587 3.459063 1.549837 0.000000 7.498550 7.317105 7.742487 8.688338 1.396084 1.251315 3.831447 5.911021 4.812710 4.808435 6.052392 4.717060 2.530329 1.517687 0.000000 4.953021 5.808582 4.992792 5.588702 5.257872 5.449171 2.147836 3.216669 4.402627 1.104337 2.224312 3.153357 2.895701 3.236648 4.633188 0.000000 4.792187 5.610647 5.414116 5.100984 6.121291 5.656172 2.136179 3.085892 4.275386 1.106755 2.229687 3.044068 2.927769 3.985448 5.195619 1.795436 0.000000 3.140930 4.470741 3.684805 3.027338 7.853378 7.470175 3.217258 2.130259 4.358767 2.231785 1.101808 3.136878 4.590305 5.528816 6.945966 2.941327 2.410179 0.000000 3.200017 4.479580 2.887735 3.705554 7.092516 7.158821 3.082430 2.123999 4.233875 2.229638 1.103509 3.027618 4.433100 4.888169 6.401294 2.401470 3.045184 1.794304 0.000000 6.057994 6.234941 6.697771 6.851122 3.972345 3.073710 2.096383 4.290788 3.952839 2.730064 4.160575 3.319395 1.105933 2.188481 2.846490 2.973806 2.655836 4.759756 4.857597 0.000000 5.503479 5.240254 6.256735 6.546559 4.042404 2.565604 2.117197 3.997744 2.714194 3.459170 4.473463 2.696853 1.105181 2.179995 2.674011 3.929652 3.705430 5.194832 5.181078 1.761596 0.000000 6.512506 6.775573 6.487983 7.583640 2.504886 3.270683 2.862378 4.806552 4.608373 3.293475 4.532838 3.969762 2.215376 1.103269 2.150513 2.765757 3.862166 5.454631 4.673272 2.524670 3.108239 0.000000 5.760648 5.670398 5.752001 7.079029 2.811899 3.032276 2.713241 4.313588 3.452160 3.735979 4.586601 3.268648 2.189952 1.107627 2.134814 3.587366 4.515485 5.621187 4.743146 3.100913 2.596955 1.770839 0.000000 4.199426 3.447675 5.028947 5.481704 5.433226 4.150770 2.716722 3.305014 1.017196 4.138709 4.422404 2.077598 2.794816 3.509128 4.206158 4.796959 4.674931 5.173021 5.036630 3.730182 2.169921 4.448385 3.174444 0.000000 2.616516 1.601343 3.621628 3.971048 6.975914 5.948039 3.326408 2.508446 1.074153 4.356154 3.959114 2.025488 4.092206 4.854721 5.841299 5.139474 4.978570 4.565669 4.481024 4.984129 3.767314 5.584143 4.364533 1.850166 0.000000 2.322750 3.351895 0.990853 2.854943 9.470143 9.336195 5.557235 3.503681 4.984466 5.415333 3.993745 4.584281 6.903841 7.313872 8.725531 5.815581 6.205249 4.248599 3.558009 7.646712 7.232044 7.427162 6.719172 5.952293 4.432779 0.000000 9.345632 9.136464 9.415640 10.581773 0.996378 2.412439 5.739491 7.785226 6.673654 6.574694 7.842142 6.630446 4.474856 3.278643 1.971075 6.198357 6.949556 8.758752 8.059505 4.630798 4.609547 3.470668 3.669801 6.017333 7.660224 10.378417 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C6H12N3O5P</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="3.150004"
                                 y3="-0.399821"
                                 z3="0.103177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.773712"
                                 y3="-1.963825"
                                 z3="-0.073536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.223353"
                                 y3="0.059318"
                                 z3="1.80265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.261747"
                                 y3="0.389912"
                                 z3="-0.723389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.267916"
                                 y3="0.087496"
                                 z3="1.193637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-4.649764"
                                 y3="-1.061171"
                                 z3="-0.729817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-0.70749"
                                 y3="0.629698"
                                 z3="-0.52613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="1.50974"
                                 y3="0.394412"
                                 z3="-0.163407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.243941"
                                 y3="-1.602005"
                                 z3="-0.415929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.204797"
                                 y3="2.030581"
                                 z3="-0.488382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.295419"
                                 y3="1.86192"
                                 z3="-0.085856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.332268"
                                 y3="-0.25864"
                                 z3="-0.372812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.103177"
                                 y3="0.283641"
                                 z3="-0.788995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.973188"
                                 y3="0.2784"
                                 z3="0.4936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.347035"
                                 y3="-0.306037"
                                 z3="0.220929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.764278"
                                 y3="2.631553"
                                 z3="0.250112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.319966"
                                 y3="2.499121"
                                 z3="-1.484431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.980675"
                                 y3="2.379562"
                                 z3="-0.776111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.495684"
                                 y3="2.207541"
                                 z3="0.942819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.515148"
                                 y3="1.00466"
                                 z3="-1.519407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.168677"
                                 y3="-0.705514"
                                 z3="-1.277573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.086224"
                                 y3="1.288189"
                                 z3="0.923428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.490184"
                                 y3="-0.342133"
                                 z3="1.273654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.628645"
                                 y3="-2.084342"
                                 z3="-0.617503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.191721"
                                 y3="-2.090729"
                                 z3="-0.286837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.1565"
                                 y3="0.159867"
                                 z3="2.120324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-6.150848"
                                 y3="-0.338234"
                                 z3="1.014881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 6 H 12 N 3 O 5 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">225.0550609999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C6H12N3O5P/c7-6-8(2-1-5(10)11)3-4-9(6)15(12,13)14/h10,12H,1-4,7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,15,12,9,7,8,5,6,3,2,4,1/E:(13,14)/CRV:5.3,6.3,11.1,13.1,14.1,15.4/rA:27P4O1OO1OO1NNNCCC3CCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;;s7;s8s10;s7s8s9;s7;s13;s5s6s14;s10;s10;s11;s11;s13;s13;s14;s14;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2880085 0.2154536 0.2040467</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= 7021 NPrTT= 35330 LenC2= 6179 LenP2D= 20123.</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= 182 RedAO= T EigKep= 3.63D-03 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 174 175 175 175 175 MxSgAt= 27 MxSgA2= 27.</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">-1115.88770669033</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1114.84274710692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.044959583410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1115.97852054713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.135773440215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.26356033485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.285039787716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.41603399498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152473660131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.47206026477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.056026269789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48116289431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009102629537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48364484330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002481948993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48391181073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000266967428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48394011485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028304127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48394515569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005040836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48406183920</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116683513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48405919253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002646670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48406248710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003294567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48406243679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48406250673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48406251298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48406251315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48406251323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1116.48406251325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1116.48406251</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.111998200742e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.972035837822e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.571436442577e+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=141854143.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120460 IEndB=      120460 NGot=   402653184 MDV=   263863194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863194 LenY=   263829629</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=  16653 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652728 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=141741801.</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= 16653 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 8.86D-15 1.19D-09 XBig12= 1.82D+02 5.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 8.86D-15 1.19D-09 XBig12= 7.18D+01 2.25D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 8.86D-15 1.19D-09 XBig12= 2.18D-01 6.06D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 8.86D-15 1.19D-09 XBig12= 1.22D-04 9.54D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 8.86D-15 1.19D-09 XBig12= 1.58D-08 1.56D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 8.86D-15 1.19D-09 XBig12= 1.82D-12 1.51D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.86D-15 1.19D-09 XBig12= 3.84D-16 2.25D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 397 with 84 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 123.31 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">162.051 5.282 114.542 2.094 5.361 93.346</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">237.040 21.108 231.552 -5.121 19.017 177.907</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">PT1225.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-11T13:51:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-76.47833 -18.84243 -18.80043 -18.76189 -18.71649 -18.71222 -14.07451 -14.04658 -14.03737 -10.07315 -10.05776 -9.98708 -9.97987 -9.96448 -9.95702 -6.44726 -4.66401 -4.66348 -4.66269 -1.04965 -0.97590 -0.97004 -0.92714 -0.87771 -0.85989 -0.84838 -0.83101 -0.75792 -0.71561 -0.67205 -0.62057 -0.59098 -0.56651 -0.55230 -0.52505 -0.48942 -0.48337 -0.47603 -0.46459 -0.44541 -0.44431 -0.43381 -0.42208 -0.41509 -0.40015 -0.39090 -0.38143 -0.37032 -0.36520 -0.36451 -0.35376 -0.32848 -0.30840 -0.30716 -0.26790 -0.25672 -0.24974 -0.23626 -0.22865 -0.22110 -0.21046 -0.19643</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.08495 -0.03487 -0.01539 0.01154 0.01680 0.03072 0.04373 0.05651 0.05795 0.06439 0.07571 0.08868 0.09736 0.10373 0.10448 0.11701 0.11992 0.12762 0.14577 0.14778 0.16232 0.16553 0.18609 0.19305 0.20838 0.21156 0.22697 0.23185 0.23446 0.24870 0.25531 0.27780 0.29181 0.29885 0.32129 0.33010 0.33648 0.33857 0.35043 0.35938 0.37026 0.38405 0.40676 0.41399 0.41850 0.43947 0.45333 0.46635 0.48473 0.48815 0.50697 0.51810 0.52474 0.56824 0.58321 0.59777 0.61417 0.63388 0.64391 0.65735 0.66897 0.67425 0.71084 0.71882 0.73524 0.75698 0.77522 0.79298 0.80424 0.81230 0.82829 0.83212 0.85182 0.86069 0.88008 0.88466 0.89702 0.90865 0.92218 0.96130 0.97297 0.98526 0.98854 1.03061 1.04920 1.05862 1.10796 1.13018 1.14572 1.15263 1.15864 1.26695 1.32618 1.39756 1.41852 1.43569 1.53310 1.53396 1.58006 1.65031 1.72552 4.63064 4.67412 4.77396 6.20706 22.31380 22.35763 22.47602 22.51127 22.58283 22.60267 31.42406 31.49632 31.51195 41.41761 41.43247 41.49304 41.53517 41.56320 166.55237</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">P O O O O O N N N C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">1.357739 -0.713132 -0.689186 -0.639070 -0.404710 -0.234166 -0.180472 -0.593237 -0.634627 -0.375961 -0.341826 0.531470 -0.386850 -0.465269 0.202765 0.240298 0.250096 0.269971 0.264942 0.246902 0.243331 0.261130 0.273499 0.323541 0.426714 0.379537 0.386569</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">P O O O O O N N N C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">1.357739 -0.713132 -0.309649 -0.639070 -0.018140 -0.234166 -0.180472 -0.593237 0.115629 0.114433 0.193087 0.531470 0.103383 0.069361 0.202765</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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               <property>
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                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.75463440e+00 1.61654785e+00 5.05053902e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.62050647e+02 5.28226794e+00 1.14542432e+02 2.09430580e+00 5.36090636e+00 9.33457700e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
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                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-4.1045 -0.0017 -0.0015 -0.0007 2.9399 7.8920 15.5020 18.3476 30.5471</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="75">15.2054 18.1643 30.4680 55.6278 62.5583 68.7675 85.2879 157.9653 162.5685 190.6287 196.3250 244.7937 266.1326 309.6499 325.2479 334.7357 383.5060 385.1591 426.3196 444.1133 462.1013 517.4866 523.4991 577.9269 646.6149 653.4911 662.0475 679.3281 723.0118 774.5900 829.7221 866.0734 879.8142 896.2734 976.1387 983.4751 995.8928 1005.1017 1026.6271 1051.3313 1076.4302 1089.9109 1108.2392 1122.7589 1171.4953 1193.1502 1213.4646 1234.3286 1243.9911 1264.4654 1298.8120 1308.5060 1335.6946 1365.6825 1378.4650 1444.0492 1473.8746 1484.1525 1501.0398 1507.1154 1595.3906 1658.9400 1665.0577 2721.9004 2989.0778 3001.3415 3009.5889 3025.0180 3048.1623 3056.9750 3083.8009 3092.8647 3509.6078 3596.2943 3621.6090</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.40" size="3">-0.000032376 0.000008909 -0.000122423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000008944 -0.000049142 -0.000035989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000034200 -0.000024441 0.000003715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000054125 0.000011373 0.000007234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000024304 -0.000041548 -0.000030334</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000026134 0.000046077 -0.000063504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000010748 -0.000016472 -0.000027179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000035414 -0.000005626 -0.000060989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">-0.000057631 0.000022984 0.000045768</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">-0.000010320 0.000017248 0.000021895</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000010760 -0.000011648 -0.000053881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">-0.000017076 -0.000027794 0.000023849</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000023966 -0.000009150 0.000042718</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000019528 0.000014783 0.000017587</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.034595"
                        y3="-1.81305"
                        z3="1.06597"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.517201"
                        y3="-0.812795"
                        z3="-1.49956"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.53259"
                        y3="0.585321"
                        z3="0.641161"/>
                  <atom elementType="O"
                        id="a5"
                        x3="4.979324"
                        y3="-0.504865"
                        z3="-1.066444"/>
                  <atom elementType="O"
                        id="a6"
                        x3="4.388534"
                        y3="-0.699839"
                        z3="1.172791"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.432616"
                        y3="0.724722"
                        z3="0.29907"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.786419"
                        y3="0.35033"
                        z3="0.102212"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.504136"
                        y3="-1.333077"
                        z3="1.185535"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.080278"
                        y3="1.9676"
                        z3="-0.340299"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.583219"
                        y3="1.637185"
                        z3="-0.610699"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.602344"
                        y3="-0.143475"
                        z3="0.561442"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.833263"
                        y3="0.530882"
                        z3="0.669759"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.690422"
                        y3="-0.032032"
                        z3="-0.492309"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.071007"
                        y3="-0.4361"
                        z3="-0.008483"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.467548"
                        y3="2.186997"
                        z3="-1.27374"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.041542"
                        y3="2.824184"
                        z3="0.349868"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-2.265167"
                        y3="2.402875"
                        z3="-0.207405"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.796186"
                        y3="1.498675"
                        z3="-1.684567"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.24743"
                        y3="1.499237"
                        z3="1.007165"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.910605"
                        y3="-0.145625"
                        z3="1.540266"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.792045"
                        y3="0.689038"
                        z3="-1.321124"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.204024"
                        y3="-0.931793"
                        z3="-0.917379"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.373795"
                        y3="-1.677312"
                        z3="1.566883"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.449696"
                        y3="-1.830993"
                        z3="1.294163"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.454162"
                        y3="-0.862849"
                        z3="-1.817976"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.866974"
                        y3="-0.808112"
                        z3="-0.730457"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">225.0550609999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C6H12N3O5P/c7-6-8(2-1-5(10)11)3-4-9(6)15(12,13)14/h10,12H,1-4,7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,11,15,12,9,7,8,5,6,3,2,4,1/E:(13,14)/CRV:5.3,6.3,11.1,13.1,14.1,15.4/rA:27P4O1OO1OO1NNNCCC3CCC3HHHHHHHHHHHH/rB:s1;s1;s1;;;;s1;;s7;s8s10;s7s8s9;s7;s13;s5s6s14;s10;s10;s11;s11;s13;s13;s14;s14;s9;s9;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
