<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171798</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-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,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.9997"
                        y3="-0.5206"
                        z3="-0.9524"/>
                  <atom elementType="O" id="a2" x3="1.2089" y3="2.2653" z3="1.1770"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.4013"
                        y3="2.1353"
                        z3="-0.4236"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.7890"
                        y3="-2.6033"
                        z3="-0.3836"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.2134"
                        y3="-0.2590"
                        z3="-0.1376"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.6397"
                        y3="-1.8911"
                        z3="0.3918"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.7852"
                        y3="1.5466"
                        z3="-0.5512"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.0890"
                        y3="0.8118"
                        z3="-0.2213"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.6442"
                        y3="-1.4234"
                        z3="0.4280"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.7172"
                        y3="0.9877"
                        z3="0.8515"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.0575"
                        y3="0.4149"
                        z3="-0.3936"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.1744"
                        y3="1.0171"
                        z3="0.4343"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.3045"
                        y3="-0.2643"
                        z3="-0.3831"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.7055"
                        y3="-1.4673"
                        z3="0.4590"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.4639"
                        y3="0.2869"
                        z3="-0.2200"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.3728"
                        y3="-1.5694"
                        z3="0.2328"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.3327"
                        y3="-0.7402"
                        z3="0.1119"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.6916"
                        y3="-0.4420"
                        z3="0.1043"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1253"
                        y3="1.7148"
                        z3="-0.5243"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.5812"
                        y3="0.3257"
                        z3="1.7146"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.8615"
                        y3="1.1833"
                        z3="-1.1516"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.8665"
                        y3="1.0958"
                        z3="1.2776"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.9966"
                        y3="-0.1523"
                        z3="-1.2253"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.9711"
                        y3="-1.6864"
                        z3="1.2404"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6821"
                        y3="-1.3127"
                        z3="0.9271"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3814"
                        y3="2.8579"
                        z3="0.4257"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.3302"
                        y3="2.0979"
                        z3="-0.7090"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.4627"
                        y3="-2.2407"
                        z3="0.3772"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.9167"
                        y3="-2.7277"
                        z3="-0.7953"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.4792"
                        y3="2.7079"
                        z3="-0.7800"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.3506"
                        y3="-2.3600"
                        z3="0.6705"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.6258"
                        y3="-1.1821"
                        z3="0.4143"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 5 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13809999999984</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/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s9;/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-16024.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=000171798.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3800MB</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">000171798</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">11 13 10 26 12 27 14 29 11 15 16 16 17 15 19 18 19 18 31 32 11 12 20 21 13 22 14 23 24 25 17 28 18 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4405 1.4465 1.413 0.9723 1.4275 0.9725 1.4168 0.9726 1.4611 1.3669 1.371 1.3167 1.3723 1.3416 1.3509 1.355 1.355 1.4055 1.0111 1.0109 1.521 1.516 1.0962 1.097 1.5255 1.0938 1.5222 1.0958 1.0945 1.094 1.3856 1.0815 1.3913 1.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 10 12 14 11 11 15 16 15 18 18 18 31 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 24 5 5 7 5 5 6 6 6 15 8 8 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">13 26 27 29 15 16 16 17 19 19 31 32 32 11 12 20 12 20 20 5 10 21 10 21 21 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 6 28 28 15 18 18 9 17 17 8 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">108.7994 108.0143 107.3417 107.5443 126.9388 126.1062 106.955 104.8537 110.4619 117.5042 120.3492 119.2307 120.4201 111.9035 113.0559 108.6644 101.4738 111.3019 110.3426 109.7157 106.1657 107.6803 114.049 106.7814 112.2922 109.4722 108.8086 107.8429 102.3066 113.4175 114.8095 106.4274 108.3806 106.5793 112.9477 112.3229 109.8502 108.6736 107.6751 108.3708 112.1106 111.1123 108.7722 127.5149 105.2562 127.2289 112.2094 122.6518 125.1378 110.7257 132.3865 116.8879 120.178 119.0856 120.7364 128.8315 115.6523 115.5162</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">13 13 13 11 11 11 26 26 26 27 27 27 29 29 29 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 19 19 18 18 31 31 32 32 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 5 5 7 7 6 6 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">5 10 21 12 14 23 11 12 20 10 13 22 13 24 25 1 10 21 1 10 21 7 17 7 17 6 28 6 28 5 28 15 18 5 17 8 30 9 17 7 30 8 17 8 17 1 5 21 1 5 21 1 5 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 6 18 6 18 8 9 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-140.6043 -16.9214 103.5381 -7.4821 114.2739 -127.5448 -59.9812 53.856 176.7137 -177.0814 -66.0271 59.094 -58.9516 62.696 -179.8064 -147.0746 93.9924 -30.6489 32.892 -86.041 149.3177 0.0258 -179.9885 -179.946 0.0397 179.9813 0.3142 -0.0466 -179.7136 0.0319 179.6891 -0.0054 179.9846 179.9899 0.0072 0.0061 -179.9938 -179.9812 -0.0248 0.0031 -179.9969 179.9429 -0.0128 0.0215 -179.9342 155.0493 -84.0209 37.624 34.231 155.1608 -83.1943 -83.1482 37.7816 159.4265 -42.1473 -157.4338 78.337 77.8586 -37.4279 -161.6571 -164.068 80.6455 -43.5837 -87.1255 154.0693 29.1472 28.6432 -90.1619 144.916 151.9404 33.1353 -91.7869 61.8657 -57.0314 -178.9835 179.5306 60.6336 -61.3186 -54.2147 -173.1117 64.9361 -0.022 179.9863 179.9638 -0.028 -179.9538 0.0023 0.0357 179.9918</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">191</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8771 LenP2D= 28908.</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= 216 RedAO= T EigKep= 1.45D-03 NBF= 216</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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 9 out of a maximum of 191</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="90">0.00243 0.00472 0.00637 0.00868 0.00893 0.01402 0.01458 0.01511 0.01621 0.01623 0.02030 0.02149 0.02221 0.02267 0.02286 0.02313 0.02350 0.02944 0.03212 0.03666 0.04059 0.04934 0.05032 0.05234 0.05313 0.05551 0.05854 0.05895 0.06160 0.06436 0.07057 0.07885 0.08605 0.10109 0.11535 0.13203 0.14073 0.15612 0.15757 0.15966 0.15982 0.16000 0.16003 0.16095 0.16876 0.17307 0.18422 0.20156 0.21956 0.23425 0.23587 0.24366 0.25010 0.25040 0.25066 0.25375 0.26535 0.29521 0.29734 0.30177 0.32883 0.34040 0.34121 0.34167 0.34364 0.34407 0.34533 0.35444 0.35845 0.36138 0.37525 0.40942 0.41597 0.42827 0.44769 0.45293 0.45741 0.45808 0.45820 0.46506 0.49870 0.50670 0.51639 0.52740 0.52846 0.52987 0.53235 0.54472 0.56466 0.60242</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.14053570D-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">0.00194972 0.00000331 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000248 0.00000110 0.00000110</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="181">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="181">2.80795 2.83628 2.72281 1.88205 2.78223 1.86589 2.75584 1.87795 2.73609 2.65398 2.66115 2.53758 2.66459 2.57279 2.58478 2.60013 2.58636 2.58638 1.92308 1.92339 2.94583 2.93237 2.08466 2.09082 2.91603 2.09267 2.90754 2.09016 2.10402 2.08649 2.68175 2.05484 2.69469 2.06715 1.89669 1.86583 1.93934 1.87211 2.18037 2.24676 1.85590 1.81781 1.94687 2.06718 2.09322 2.07639 2.11357 1.99193 1.98324 1.85738 1.77879 1.92321 1.93022 1.90348 1.82489 1.92673 2.01128 1.86564 1.93187 1.80572 1.97097 1.93238 1.81577 1.96254 1.96748 1.85848 1.86121 1.86998 1.98912 1.95534 1.92216 1.92965 1.94025 1.84493 1.91590 1.93324 1.89877 2.23665 1.83555 2.21097 1.97501 2.13440 2.17337 1.94046 2.31138 2.03135 2.07533 2.07323 2.13463 2.23676 2.02744 2.01898 -2.58501 -0.42488 1.65337 0.03301 2.16310 -2.06216 -1.37370 0.65600 2.78445 3.06410 -1.26711 0.95783 -0.84491 1.28769 -2.93798 -2.06180 2.17610 0.02135 1.05876 -0.98652 -3.14127 -0.01540 3.13195 -3.13990 0.00745 -3.12756 -0.01516 -0.00394 3.10846 -0.00145 -3.11309 0.00641 -3.13533 -3.13600 -0.00134 0.00546 -3.13990 3.14035 -0.00056 -0.00469 3.14066 -3.14057 0.00031 -0.00064 3.14025 2.78618 -1.40787 0.71141 0.64087 2.73000 -1.43390 -1.40865 0.68048 2.79977 -0.70229 -2.76549 1.38338 1.44892 -0.61427 -2.74858 -2.78980 1.43019 -0.70412 -1.57293 2.66333 0.46612 0.37285 -1.67408 2.41190 2.50390 0.45698 -1.74023 0.93879 -1.20802 2.97798 2.98414 0.83732 -1.25986 -1.08448 3.05189 0.95471 -0.00881 3.13290 3.13843 -0.00304 -3.13753 0.00477 0.00392 -3.13697</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="181">0.00000 0.00002 0.00011 0.00015 0.00006 0.00004 0.00022 0.00003 0.00006 0.00008 0.00006 0.00015 0.00012 0.00009 0.00000 0.00010 0.00002 -0.00005 0.00001 0.00001 0.00015 0.00011 0.00003 -0.00001 -0.00002 -0.00001 -0.00011 0.00005 -0.00004 0.00004 -0.00002 -0.00002 0.00010 0.00001 0.00002 -0.00002 0.00006 0.00008 -0.00014 0.00012 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00007 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00005 0.00000 -0.00006 0.00001 -0.00003 0.00001 0.00004 -0.00005 0.00000 -0.00003 0.00001 0.00001 -0.00004 -0.00004 0.00008 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00003 0.00001 0.00008 0.00001 0.00002 -0.00002 0.00002 -0.00007 -0.00005 -0.00006 -0.00005 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 0.00005 0.00002 -0.00005 0.00008 -0.00001 -0.00003 0.00006 -0.00007 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00004 -0.00002 -0.00002 0.00000 0.00003 0.00001 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="181">0.00017 0.00026 -0.00004 0.00004 0.00008 0.00005 0.00004 0.00005 -0.00027 0.00007 0.00002 0.00004 0.00011 0.00002 0.00003 0.00011 -0.00001 -0.00005 0.00000 0.00001 0.00010 0.00007 0.00004 -0.00002 -0.00012 0.00000 -0.00007 0.00001 0.00003 0.00000 -0.00002 0.00005 0.00005 0.00002 -0.00014 -0.00032 0.00009 -0.00027 -0.00005 0.00005 -0.00001 -0.00003 0.00000 0.00003 0.00004 -0.00002 -0.00002 0.00003 -0.00010 -0.00010 0.00002 -0.00010 0.00028 0.00000 -0.00009 0.00031 0.00007 -0.00029 0.00004 -0.00023 0.00002 0.00005 0.00004 0.00008 0.00003 0.00009 -0.00017 -0.00011 0.00006 0.00007 0.00004 -0.00007 -0.00003 -0.00013 0.00009 0.00008 0.00006 -0.00004 0.00000 0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00001 0.00000 -0.00004 -0.00004 0.00009 -0.00003 0.00003 0.00000 -0.00057 -0.00055 -0.00040 0.00063 0.00065 0.00056 -0.00154 -0.00157 -0.00135 -0.00009 -0.00016 -0.00007 0.00078 0.00082 0.00080 0.00219 0.00226 0.00239 0.00232 0.00239 0.00252 0.00019 0.00055 0.00009 0.00045 -0.00033 -0.00039 -0.00021 -0.00027 -0.00012 -0.00006 0.00042 0.00002 0.00045 0.00002 -0.00033 0.00077 -0.00007 -0.00025 0.00046 -0.00064 0.00002 0.00020 -0.00005 0.00014 0.00019 0.00016 -0.00014 0.00028 0.00025 -0.00005 0.00000 -0.00003 -0.00033 0.00004 0.00009 -0.00001 0.00003 0.00009 -0.00002 0.00004 0.00009 -0.00001 -0.00020 -0.00008 -0.00024 -0.00044 -0.00032 -0.00048 -0.00030 -0.00018 -0.00034 -0.00102 -0.00099 -0.00118 -0.00098 -0.00096 -0.00114 -0.00082 -0.00079 -0.00097 -0.00055 -0.00022 -0.00020 0.00013 0.00041 0.00022 -0.00001 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="181">0.00020 -0.00059 0.00035 0.00029 -0.00004 0.00008 0.00025 0.00003 0.00020 0.00005 0.00021 0.00027 0.00015 0.00014 -0.00005 0.00009 0.00005 -0.00011 0.00002 0.00002 0.00031 0.00041 0.00011 0.00001 0.00014 -0.00003 -0.00020 0.00017 -0.00002 0.00011 0.00005 -0.00006 0.00027 0.00002 0.00003 -0.00018 0.00038 0.00073 -0.00037 0.00026 0.00006 -0.00004 -0.00007 0.00000 0.00007 0.00000 -0.00007 -0.00010 0.00002 0.00003 -0.00012 -0.00021 0.00040 -0.00021 -0.00013 -0.00012 -0.00005 0.00050 -0.00002 -0.00002 -0.00010 0.00023 0.00009 -0.00004 -0.00016 0.00024 0.00053 0.00027 0.00019 -0.00040 -0.00071 0.00022 0.00001 -0.00005 0.00028 -0.00043 -0.00006 -0.00007 -0.00001 0.00008 -0.00009 -0.00032 0.00044 0.00006 0.00000 -0.00006 -0.00006 -0.00004 0.00010 0.00010 0.00004 -0.00014 -0.00087 -0.00112 -0.00128 0.00149 0.00213 0.00170 -0.00016 -0.00038 0.00016 -0.00577 -0.00571 -0.00582 -0.00190 -0.00139 -0.00148 -0.00077 -0.00043 -0.00074 -0.00393 -0.00359 -0.00391 -0.00179 -0.00112 0.00078 0.00145 0.00153 0.00262 -0.00118 -0.00009 0.00035 -0.00075 0.00063 0.00011 0.00118 0.00038 -0.00064 0.00105 0.00028 -0.00053 0.00076 -0.00093 -0.00037 0.00047 -0.00026 0.00059 0.00007 -0.00030 0.00030 0.00019 -0.00018 0.00042 -0.00011 -0.00049 0.00012 0.00081 0.00089 0.00105 0.00062 0.00069 0.00085 0.00048 0.00055 0.00071 -0.00126 -0.00217 -0.00101 -0.00127 -0.00219 -0.00102 -0.00135 -0.00226 -0.00110 0.00223 0.00188 0.00205 0.00298 0.00263 0.00279 0.00199 0.00164 0.00180 -0.00133 -0.00090 -0.00067 -0.00025 0.00084 0.00000 0.00030 -0.00054</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="181">0.00037 -0.00034 0.00030 0.00033 0.00003 0.00013 0.00029 0.00008 -0.00007 0.00012 0.00023 0.00031 0.00025 0.00016 -0.00001 0.00020 0.00005 -0.00016 0.00003 0.00003 0.00041 0.00048 0.00015 -0.00001 0.00002 -0.00003 -0.00027 0.00019 0.00002 0.00011 0.00002 -0.00001 0.00033 0.00004 -0.00012 -0.00050 0.00047 0.00046 -0.00041 0.00031 0.00006 -0.00006 -0.00007 0.00003 0.00011 -0.00002 -0.00009 -0.00007 -0.00008 -0.00008 -0.00011 -0.00032 0.00068 -0.00021 -0.00022 0.00018 0.00002 0.00021 0.00001 -0.00025 -0.00007 0.00027 0.00013 0.00004 -0.00014 0.00033 0.00036 0.00016 0.00024 -0.00034 -0.00067 0.00015 -0.00002 -0.00018 0.00037 -0.00035 -0.00001 -0.00011 -0.00001 0.00011 -0.00008 -0.00036 0.00047 0.00007 -0.00001 -0.00006 -0.00010 -0.00009 0.00019 0.00008 0.00007 -0.00014 -0.00144 -0.00167 -0.00168 0.00212 0.00278 0.00226 -0.00170 -0.00195 -0.00120 -0.00586 -0.00588 -0.00590 -0.00113 -0.00056 -0.00069 0.00142 0.00184 0.00165 -0.00162 -0.00120 -0.00139 -0.00159 -0.00057 0.00087 0.00190 0.00121 0.00224 -0.00139 -0.00036 0.00023 -0.00081 0.00104 0.00013 0.00163 0.00039 -0.00097 0.00182 0.00021 -0.00078 0.00122 -0.00157 -0.00035 0.00067 -0.00030 0.00072 0.00026 -0.00014 0.00016 0.00047 0.00007 0.00037 -0.00012 -0.00052 -0.00022 0.00084 0.00098 0.00103 0.00065 0.00078 0.00084 0.00051 0.00064 0.00070 -0.00146 -0.00225 -0.00125 -0.00171 -0.00251 -0.00150 -0.00165 -0.00245 -0.00144 0.00122 0.00089 0.00087 0.00199 0.00167 0.00165 0.00117 0.00084 0.00083 -0.00188 -0.00112 -0.00087 -0.00011 0.00125 0.00022 0.00029 -0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="181">2.80832 2.83594 2.72311 1.88238 2.78226 1.86602 2.75613 1.87803 2.73603 2.65410 2.66138 2.53789 2.66485 2.57295 2.58477 2.60033 2.58640 2.58621 1.92311 1.92342 2.94624 2.93285 2.08482 2.09081 2.91605 2.09264 2.90727 2.09034 2.10403 2.08660 2.68177 2.05483 2.69501 2.06720 1.89658 1.86533 1.93980 1.87256 2.17996 2.24708 1.85596 1.81775 1.94681 2.06721 2.09333 2.07637 2.11349 1.99186 1.98316 1.85731 1.77868 1.92289 1.93090 1.90327 1.82467 1.92691 2.01130 1.86585 1.93188 1.80547 1.97090 1.93265 1.81589 1.96259 1.96734 1.85881 1.86157 1.87014 1.98936 1.95501 1.92148 1.92980 1.94023 1.84475 1.91628 1.93289 1.89877 2.23654 1.83554 2.21108 1.97493 2.13404 2.17384 1.94053 2.31137 2.03129 2.07522 2.07314 2.13482 2.23684 2.02751 2.01884 -2.58646 -0.42655 1.65169 0.03513 2.16588 -2.05990 -1.37539 0.65405 2.78325 3.05824 -1.27299 0.95193 -0.84603 1.28713 -2.93866 -2.06038 2.17794 0.02300 1.05714 -0.98772 3.14052 -0.01699 3.13138 -3.13903 0.00935 -3.12635 -0.01293 -0.00533 3.10810 -0.00122 -3.11390 0.00745 -3.13520 -3.13437 -0.00094 0.00449 -3.13807 3.14056 -0.00133 -0.00347 3.13909 -3.14092 0.00099 -0.00094 3.14097 2.78644 -1.40802 0.71157 0.64133 2.73006 -1.43353 -1.40877 0.67996 2.79955 -0.70145 -2.76451 1.38442 1.44957 -0.61349 -2.74775 -2.78929 1.43084 -0.70342 -1.57439 2.66108 0.46487 0.37114 -1.67658 2.41040 2.50225 0.45453 -1.74168 0.94000 -1.20714 2.97885 2.98613 0.83899 -1.25821 -1.08331 3.05274 0.95554 -0.01068 3.13178 3.13756 -0.00316 -3.13628 0.00500 0.00421 -3.13770</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">0.000222 0.000045 0.007918 0.001950</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">-1.894277e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">11 13 10 26 12 27 14 29 11 15 16 16 17 15 19 18 19 18 31 32 11 12 20 21 13 22 14 23 24 25 17 28 18 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4859 1.5009 1.4408 0.9959 1.4723 0.9874 1.4583 0.9938 1.4479 1.4044 1.4082 1.3428 1.41 1.3615 1.3678 1.3759 1.3686 1.3687 1.0177 1.0178 1.5589 1.5517 1.1032 1.1064 1.5431 1.1074 1.5386 1.1061 1.1134 1.1041 1.4191 1.0874 1.426 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-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 =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">11 10 12 14 11 11 15 16 15 18 18 18 31 2 2 2 11 11 12 1 1 1 5 5 10 3 3 3 10 10 13 1 1 1 12 12 14 4 4 4 13 13 24 5 5 7 5 5 6 6 6 15 8 8 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 2 3 4 5 5 5 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">13 26 27 29 15 16 16 17 19 19 31 32 32 11 12 20 12 20 20 5 10 21 10 21 21 10 13 22 13 22 22 12 14 23 14 23 23 13 24 25 24 25 25 7 17 17 6 28 28 15 18 18 9 17 17 8 30 30</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">108.6726 106.9043 111.1158 107.2637 124.926 128.7301 106.3354 104.1531 111.5476 118.4405 119.9328 118.9683 121.0988 114.1289 113.6312 106.4203 101.917 110.1921 110.5936 109.0612 104.5584 110.3932 115.2377 106.8932 110.688 103.4602 112.9281 110.7171 104.0357 112.4455 112.7281 106.483 106.6393 107.1418 113.9683 112.0329 110.1315 110.561 111.1683 105.7066 109.7732 110.7664 108.7917 128.1507 105.1693 126.6791 113.1598 122.2924 124.5248 111.1801 132.4323 116.3876 118.9074 118.7874 122.3052 128.1568 116.164 115.6789</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">13 13 13 11 11 11 26 26 26 27 27 27 29 29 29 15 15 15 16 16 16 11 11 16 16 11 11 15 15 17 17 16 16 19 19 15 15 19 19 18 18 31 31 32 32 2 2 2 12 12 12 20 20 20 2 2 2 11 11 11 20 20 20 3 3 3 10 10 10 22 22 22 1 1 1 12 12 12 23 23 23 5 5 7 7 6 6 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">11 11 11 13 13 13 10 10 10 12 12 12 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 17 17 15 15 19 19 18 18 19 19 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">5 10 21 12 14 23 11 12 20 10 13 22 13 24 25 1 10 21 1 10 21 7 17 7 17 6 28 6 28 5 28 15 18 5 17 8 30 9 17 7 30 8 17 8 17 1 5 21 1 5 21 1 5 21 3 13 22 3 13 22 3 13 22 1 14 23 1 14 23 1 14 23 4 24 25 4 24 25 4 24 25 6 18 6 18 8 9 8</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-148.1102 -24.3439 94.7311 1.8913 123.9363 -118.1528 -78.7069 37.5859 159.5373 175.56 -72.6003 54.8795 -48.4096 73.7791 -168.3337 -118.1326 124.6813 1.2234 60.6624 -56.5237 180.0184 -0.8823 179.4476 -179.9028 0.4271 -179.1962 -0.8687 -0.2257 178.1018 -0.083 -178.3669 0.3671 -179.641 -179.6795 -0.0766 0.3131 -179.9028 179.9289 -0.0318 -0.2687 179.9463 -179.9415 0.0178 -0.0365 179.9228 159.6364 -80.6652 40.7609 36.7189 156.4173 -82.1566 -80.7096 38.9888 160.4149 -40.2385 -158.4508 79.2621 83.0172 -35.1951 -157.4822 -159.8438 81.9439 -40.3432 -90.1225 152.5974 26.7066 21.3626 -95.9175 138.1917 143.463 26.183 -99.7079 53.7886 -69.2147 170.6256 170.9784 47.9751 -72.1846 -62.1361 174.8607 54.7009 -0.5045 179.5021 179.819 -0.1744 -179.7672 0.2735 0.2244</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-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 =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="1.9997"
                                 y3="-0.5206"
                                 z3="-0.9524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="1.2089" y3="2.2653" z3="1.1770">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.4013"
                                 y3="2.1353"
                                 z3="-0.4236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.7890"
                                 y3="-2.6033"
                                 z3="-0.3836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.2134"
                                 y3="-0.2590"
                                 z3="-0.1376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.6397"
                                 y3="-1.8911"
                                 z3="0.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.7852"
                                 y3="1.5466"
                                 z3="-0.5512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.0890"
                                 y3="0.8118"
                                 z3="-0.2213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.6442"
                                 y3="-1.4234"
                                 z3="0.4280">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.7172"
                                 y3="0.9877"
                                 z3="0.8515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.0575"
                                 y3="0.4149"
                                 z3="-0.3936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.1744"
                                 y3="1.0171"
                                 z3="0.4343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.3045"
                                 y3="-0.2643"
                                 z3="-0.3831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.7055"
                                 y3="-1.4673"
                                 z3="0.4590">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.4639"
                                 y3="0.2869"
                                 z3="-0.2200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.3728"
                                 y3="-1.5694"
                                 z3="0.2328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.3327"
                                 y3="-0.7402"
                                 z3="0.1119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.6916"
                                 y3="-0.4420"
                                 z3="0.1043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.1253"
                                 y3="1.7148"
                                 z3="-0.5243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.5812"
                                 y3="0.3257"
                                 z3="1.7146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.8615"
                                 y3="1.1833"
                                 z3="-1.1516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.8665"
                                 y3="1.0958"
                                 z3="1.2776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.9966"
                                 y3="-0.1523"
                                 z3="-1.2253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.9711"
                                 y3="-1.6864"
                                 z3="1.2404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.6821"
                                 y3="-1.3127"
                                 z3="0.9271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.3814"
                                 y3="2.8579"
                                 z3="0.4257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.3302"
                                 y3="2.0979"
                                 z3="-0.7090">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.4627"
                                 y3="-2.2407"
                                 z3="0.3772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.9167"
                                 y3="-2.7277"
                                 z3="-0.7953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.4792"
                                 y3="2.7079"
                                 z3="-0.7800">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.3506"
                                 y3="-2.3600"
                                 z3="0.6705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.6258"
                                 y3="-1.1821"
                                 z3="0.4143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 5 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.594572 0.000000 3.049249 2.717616 0.000000 2.804063 5.726749 4.754602 0.000000 2.372793 3.181698 4.345173 4.644940 0.000000 4.114654 5.099679 6.502957 5.529852 2.231221 0.000000 4.331252 3.530983 5.221363 6.951364 2.429364 3.567660 0.000000 6.275513 5.668831 7.609019 8.587906 4.021678 3.698734 2.440545 0.000000 6.845580 6.958900 8.838531 8.553930 4.616029 3.040900 4.237170 2.392897 0.000000 2.368297 1.413004 2.403967 4.325865 2.501958 4.446076 3.814019 5.907097 6.816169 0.000000 1.440541 2.431807 2.907589 4.070715 1.461117 3.634471 3.063744 5.164657 6.046797 1.521045 0.000000 2.380626 2.443931 1.427532 3.762179 3.665063 5.624499 5.084212 7.295817 8.190640 1.516032 2.351453 0.000000 1.446477 3.636527 2.401893 2.388653 3.526460 5.262325 5.404874 7.473153 8.073613 2.368810 2.347431 1.525469 0.000000 2.407913 4.547619 3.721592 1.416843 4.144116 5.362395 6.344437 8.149315 8.349873 3.183460 3.358796 2.540654 1.522216 0.000000 3.631114 3.606873 5.208474 5.997748 1.366948 2.269116 1.341556 2.677064 3.668697 3.429086 2.530608 4.740794 4.802922 5.500996 0.000000 2.851918 4.254199 5.329118 4.332375 1.371041 1.316741 3.509841 4.436943 4.278350 3.360007 2.524991 4.394680 3.950336 4.085844 2.200313 0.000000 4.466615 4.765543 6.436926 6.418089 2.187518 1.372284 2.443136 2.367344 2.430990 4.464789 3.617076 5.789663 5.678867 6.091717 1.385607 2.131525 0.000000 5.789101 5.700444 7.565077 7.801836 3.491401 2.528407 2.831708 1.354975 1.405480 5.644242 4.851405 7.027078 7.015308 7.476238 2.366244 3.507417 1.391255 0.000000 5.607665 4.688578 6.540907 8.153118 3.539009 4.006091 1.350882 1.354967 3.614171 5.086384 4.382082 6.410298 6.728975 7.599504 2.211729 4.351486 2.657064 2.316812 0.000000 2.829179 2.046868 3.340556 4.225620 2.644449 4.127735 4.237581 6.011254 6.593201 1.096212 2.174103 2.157658 2.778166 3.050251 3.607883 3.099234 4.361583 5.566404 5.393831 0.000000 2.058751 2.591098 2.808358 4.847517 2.064906 4.253236 2.738154 5.050834 6.293072 2.186982 1.097004 2.809307 2.941834 4.208093 2.660620 3.319249 3.936902 4.994958 4.070697 3.077101 0.000000 3.327250 2.905286 2.047206 4.055728 4.525910 6.326488 5.957302 8.100453 8.916289 2.193795 3.338715 1.093778 2.218928 2.695461 5.595560 5.115326 6.569614 7.801688 7.246742 2.450840 3.865061 0.000000 2.048836 4.403079 2.496041 2.599800 4.349549 6.116070 6.063818 8.204537 8.888899 3.287607 3.106726 2.190384 1.095832 2.156578 5.569613 4.819324 6.495673 7.807700 7.395872 3.834795 3.408535 2.799855 0.000000 2.666661 4.327274 4.190389 2.036429 3.751985 4.692707 6.023662 7.630372 7.663025 2.978980 3.278305 2.828434 2.183867 1.094502 5.069113 3.494369 5.504462 6.872469 7.200585 2.491031 4.290368 2.922971 3.079739 0.000000 3.369750 4.992760 3.918360 2.044801 5.119550 6.370734 7.224053 9.097501 9.340301 3.753423 4.226887 2.818507 2.171071 1.093968 6.453516 5.108812 7.085177 8.458958 8.498695 3.594453 5.014778 2.566890 2.539540 1.779137 0.000000 3.700772 0.972308 2.307262 6.022973 3.546232 5.628605 3.563874 5.876258 7.391711 1.947233 2.597001 2.569721 3.755077 4.910184 3.888792 4.766069 5.180669 6.060360 4.745474 2.848371 2.358486 3.163298 4.315829 4.882780 5.342277 0.000000 3.513832 3.650689 0.972475 4.743423 5.150318 7.263855 6.142227 8.530817 9.707326 3.239672 3.693580 1.952213 2.595816 3.803305 6.090192 6.037738 7.288548 8.453510 7.467621 4.070815 3.614453 2.272840 2.332650 4.468584 3.799059 3.249702 0.000000 2.662508 4.636866 5.331606 3.431409 2.156215 2.131319 4.500958 5.513069 5.172136 3.495897 2.828450 4.239085 3.544015 3.334755 3.233759 1.081460 3.183731 4.535196 5.415942 3.102594 3.770948 4.850650 4.406571 2.710061 4.355102 5.180935 5.912769 0.000000 2.395174 5.633524 4.901201 0.972563 4.040368 4.782247 6.359016 7.870030 7.769483 4.237328 3.673407 3.949918 2.527575 1.945272 5.348686 3.635857 5.685892 7.050059 7.504333 4.172099 4.432462 4.451762 2.825556 2.287212 2.843506 5.920043 5.029100 2.762977 0.000000 6.361704 5.099414 6.913478 9.010700 4.458769 5.089958 2.066544 2.068622 4.459162 5.711694 5.097921 6.971637 7.416879 8.401627 3.199418 5.382451 3.741569 3.278562 1.084839 6.124178 4.615644 7.796916 8.016647 8.062150 9.256686 5.010154 7.833509 6.431666 8.393659 0.000000 6.807607 7.249688 9.027554 8.211176 4.709952 2.765234 4.830668 3.305156 1.011052 6.932392 6.170893 8.251437 8.006409 8.108168 4.016479 4.079157 2.647207 2.105609 4.419604 6.594648 6.560565 8.934867 8.839895 7.374674 9.096832 7.755142 9.855566 4.823703 7.422764 5.342930 0.000000 7.775198 7.692815 9.653795 9.554837 5.518223 4.048726 4.809179 2.596417 1.010916 7.669343 6.918787 9.070854 9.012683 9.335764 4.458891 5.270384 3.336350 2.094034 3.940241 7.476971 7.080411 9.799892 9.815261 8.651211 10.321474 8.088423 10.542397 6.179955 8.765062 4.600690 1.754771 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7767415 0.2296002 0.1886228</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-14.01808 -14.00311 -14.00058 -13.99486 -10.01461 -9.99166 -9.98331 -9.98319 -9.97725 -9.97293 -9.97153 -9.96423 -9.95698 -9.93218 -1.02206 -0.98942 -0.97991 -0.96423 -0.95975 -0.91466 -0.86538 -0.83661 -0.79913 -0.74755 -0.72690 -0.71222 -0.65244 -0.62175 -0.60147 -0.59873 -0.58373 -0.54814 -0.53547 -0.52143 -0.50940 -0.50213 -0.48527 -0.46783 -0.46157 -0.45031 -0.44386 -0.43895 -0.42292 -0.41392 -0.41189 -0.40776 -0.39860 -0.38127 -0.37716 -0.36176 -0.34280 -0.32754 -0.32283 -0.30270 -0.29076 -0.26821 -0.26330 -0.26135 -0.25453 -0.24998 -0.23318 -0.23182 -0.22619 -0.20327 -0.20014</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.06116 -0.03417 -0.01056 0.00262 0.02110 0.04175 0.04892 0.06723 0.07096 0.08437 0.08631 0.10256 0.10633 0.11093 0.11638 0.11960 0.12037 0.13509 0.14569 0.15505 0.15793 0.15926 0.18307 0.18817 0.19165 0.19961 0.20759 0.21556 0.22357 0.22640 0.23076 0.24099 0.24551 0.25309 0.26389 0.27768 0.28078 0.28652 0.29167 0.30022 0.32022 0.32902 0.33200 0.33559 0.33762 0.35056 0.35486 0.36732 0.36890 0.37354 0.38235 0.39052 0.40581 0.41652 0.42000 0.42528 0.42971 0.43619 0.45131 0.45482 0.46842 0.48045 0.48597 0.50496 0.50959 0.53354 0.54381 0.55904 0.57854 0.60088 0.60839 0.61423 0.61901 0.62752 0.64265 0.65265 0.65707 0.66973 0.68796 0.71747 0.72106 0.73576 0.74492 0.77727 0.79058 0.79870 0.81682 0.82769 0.83075 0.84747 0.85587 0.86966 0.88383 0.90106 0.90569 0.92315 0.94325 0.95019 0.97800 0.98667 0.99213 1.00340 1.03047 1.04662 1.05618 1.06666 1.08332 1.09469 1.11829 1.14415 1.16272 1.17919 1.18116 1.20101 1.24038 1.26958 1.31928 1.32544 1.36364 1.43785 1.47237 1.48611 1.55064 1.67158 1.70626 1.79519 1.81574 22.34525 22.40604 22.46986 22.48529 22.51206 22.53503 22.58670 22.60338 22.63077 22.73784 31.45213 31.48177 31.52949 31.54771 31.56884 41.47394 41.50535 41.53102 41.55731</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string"
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                     </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
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                     <matrix cols="1"
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                             dictRef="g:totaloccup"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-92.2936 -118.8076 -113.6089</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">18.8138 0.4723 -5.9751</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.9431 -10.5709 -5.3722 18.8138 0.4723 -5.9751</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.1987 19.3049 -6.0305 -44.7630 18.7068 24.3721 2.1533 -6.2821 -12.2574 -7.5222</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="1.433804"
                                 y3="2.112498"
                                 z3="1.723435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.335713"
                                 y3="2.272766"
                                 z3="-0.113663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.684767"
                                 y3="-2.60245"
                                 z3="-0.951994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.255563"
                                 y3="-0.194672"
                                 z3="0.188806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.777345"
                                 y3="-1.693184"
                                 z3="1.032823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="-1.809519"
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                                 z3="-1.047946">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="N"
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                              </property>
                           </atom>
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                                 id="a9"
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                                 y3="-1.313563"
                                 z3="0.422558">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                                 x3="1.854098"
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                                 z3="1.110584">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="-1.520494"
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                                 x3="3.804224"
                                 y3="0.090114"
                                 z3="-1.466979">
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                                 y3="2.851879"
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                                 x3="4.23425"
                                 y3="2.459979"
                                 z3="-0.477695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.331353"
                                 y3="-1.913908"
                                 z3="1.414097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.727972"
                                 y3="-2.576615"
                                 z3="-1.219295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.474859"
                                 y3="2.241693"
                                 z3="-1.904151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.570058"
                                 y3="-2.112341"
                                 z3="1.008023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.769348"
                                 y3="-1.111246"
                                 z3="0.17072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 5 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.701461 0.000000 3.222223 2.649127 0.000000 2.786664 5.869879 4.959069 0.000000 2.389448 3.245317 4.367723 4.756576 0.000000 4.281607 5.027091 6.571648 5.882256 2.296459 0.000000 4.094567 4.342174 5.318472 6.741763 2.487628 3.648236 0.000000 6.114400 6.328444 7.709620 8.461742 4.102125 3.780005 2.461144 0.000000 6.843249 7.234800 8.911048 8.695542 4.690017 3.110968 4.240079 2.363687 0.000000 2.408831 1.440848 2.374687 4.440676 2.539906 4.450256 4.273426 6.318479 7.043365 0.000000 1.485903 2.518427 2.959363 4.153252 1.447879 3.696882 3.076637 5.202086 6.092147 1.558868 0.000000 2.438868 2.505276 1.472292 3.850360 3.728067 5.727045 5.335857 7.561660 8.394251 1.551745 2.415986 0.000000 1.500893 3.731927 2.513748 2.463754 3.626141 5.515208 5.351959 7.499491 8.233466 2.439367 2.426646 1.543095 0.000000 2.437720 4.714508 3.836296 1.458329 4.362892 5.769534 6.452887 8.361605 8.713570 3.339703 3.509220 2.584066 1.538603 0.000000 3.509365 4.025313 5.266255 5.960257 1.404428 2.334109 1.361461 2.720066 3.697177 3.697098 2.529256 4.910437 4.840767 5.693935 0.000000 3.096306 4.031554 5.371634 4.750274 1.408219 1.342830 3.583820 4.519181 4.356774 3.232316 2.575027 4.428144 4.220258 4.483874 2.251227 0.000000 4.457372 5.003540 6.507861 6.525254 2.242626 1.410043 2.485089 2.411687 2.447984 4.650713 3.649859 5.955725 5.813606 6.392210 1.419121 2.171949 0.000000 5.738809 6.115415 7.663941 7.842624 3.576337 2.595165 2.872124 1.375930 1.368651 5.941408 4.905101 7.257218 7.133919 7.777957 2.417859 3.582814 1.425967 0.000000 5.381094 5.529260 6.650734 7.931768 3.620613 4.102208 1.367809 1.368641 3.605570 5.574077 4.414451 6.695189 6.692460 7.739543 2.256628 4.443689 2.714824 2.357976 0.000000 2.830237 2.047346 3.332025 4.359059 2.686530 4.093493 4.807264 6.560955 6.911046 1.103156 2.198676 2.197517 2.868591 3.260924 3.957265 2.861906 4.607144 5.963374 6.023581 0.000000 2.139583 2.680271 2.815112 4.908950 2.061923 4.333979 2.586078 4.969686 6.272258 2.207456 1.106415 2.846287 2.978640 4.308451 2.575231 3.417380 3.928220 4.973843 3.949283 3.097413 0.000000 3.349846 2.966457 2.132485 4.111119 4.577888 6.375135 6.340850 8.492370 9.170958 2.224054 3.395864 1.107395 2.219887 2.679859 5.826652 5.058748 6.762887 8.101107 7.685183 2.466690 3.915332 0.000000 2.110599 4.459559 2.610543 2.743971 4.393700 6.370485 5.758606 7.998145 8.924397 3.326815 3.131249 2.210218 1.106062 2.182225 5.455099 5.130725 6.528366 7.771358 7.083157 3.915904 3.366367 2.853077 0.000000 2.756008 4.430540 4.187659 2.130503 4.103764 5.227870 6.421594 8.162707 8.285985 3.089272 3.489685 2.751413 2.183120 1.113397 5.496160 3.952277 6.024976 7.444954 7.668411 2.653529 4.459090 2.684262 3.100806 0.000000 3.410616 5.273748 4.066411 2.053678 5.391896 6.835280 7.423356 9.412040 9.801112 4.021723 4.423072 2.949776 2.188843 1.104122 6.726676 5.536965 7.466195 8.855784 8.737652 3.966205 5.131410 2.705106 2.498970 1.802981 0.000000 3.912756 0.995936 2.084731 6.148012 3.795137 5.778703 4.496426 6.662661 7.833559 1.975462 2.829667 2.513184 3.805077 4.989650 4.453102 4.781794 5.595353 6.631624 5.699337 2.843949 2.647787 3.050413 4.310686 4.908817 5.450416 0.000000 3.805846 3.578856 0.987388 5.114203 5.258309 7.461213 6.179822 8.601385 9.835795 3.269585 3.821524 2.046949 2.825962 4.023511 6.170936 6.231029 7.422851 8.581762 7.506383 4.137186 3.662929 2.398085 2.603818 4.541298 4.011446 2.968137 0.000000 3.096711 4.186052 5.374800 4.161473 2.191251 2.154228 4.582085 5.601001 5.264696 3.194686 2.902676 4.203090 3.936644 3.854850 3.289643 1.087373 3.229328 4.615828 5.514008 2.541119 3.927212 4.641724 4.937361 3.150422 4.860751 4.990306 6.159738 0.000000 2.281868 5.685272 5.010816 0.993768 4.069138 5.113744 5.972606 7.582408 7.811782 4.257564 3.658446 3.954565 2.534084 1.993610 5.175154 4.066769 5.692778 6.966160 7.101540 4.214227 4.403539 4.431957 2.886366 2.464442 2.866591 6.000399 5.309061 3.621839 0.000000 6.088473 6.105002 7.042068 8.696699 4.547550 5.195250 2.094517 2.089804 4.452016 6.272629 5.136514 7.291266 7.332581 8.493010 3.252289 5.484208 3.808336 3.325792 1.093891 6.841020 4.481131 8.309330 7.602990 8.508418 9.448764 6.120727 7.843009 6.539652 7.884177 0.000000 6.896891 7.376140 9.109806 8.498471 4.792018 2.824102 4.849151 3.288252 1.017653 7.086809 6.236838 8.438775 8.241047 8.546894 4.053939 4.159745 2.658259 2.073355 4.426734 6.800655 6.586096 9.133184 9.005834 8.027496 9.626799 8.068820 10.031416 4.922205 7.644458 5.351432 0.000000 7.730349 8.042938 9.717745 9.636621 5.589478 4.125283 4.795361 2.546162 1.017816 7.934586 6.954368 9.286527 9.140052 9.676294 4.481445 5.352481 3.357940 2.063619 3.907075 7.855565 7.032362 10.091453 9.786654 9.278824 10.765800 8.591480 10.641713 6.277644 8.734066 4.562013 1.772446 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7261851 0.2117393 0.1867835</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= 210 210 210 210 211 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 9870 NPrTT= 51159 LenC2= 8697 LenP2D= 28503.</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= 216 RedAO= T EigKep= 1.55D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32.</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">-962.022313058433</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.022039742881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000273315552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.255013914267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.232974171386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.262991280958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007977366692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.287039124263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024047843304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.289741099962</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002701975700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.289954187814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000213087851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.289972605466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018417652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.289974729708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002124242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.290077273020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000102543312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.290077554386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.290077578441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.290077774707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.290077780252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.290077780846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000594</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.290077780935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.290077780967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</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">-962.290077781</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.595618903900e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.272453059290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.839957052485e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   498073600 MDV=   223277661</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223277661 LenY=   223230564</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=  23436 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.34524092e+00 -1.90813659e-01 2.68148919e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013620482 -0.018682545 -0.014305571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012700463 0.005310700 0.024804933</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015908928 0.025763817 -0.008985369</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020915958 -0.025189997 -0.009080350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035970019 0.008018774 -0.006086905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016462904 -0.035488124 0.010678145</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002848604 0.014087384 -0.005264084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013178978 0.001640669 0.000815815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017110817 0.023929991 -0.007561133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002268890 0.008450745 0.000225873</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021761445 -0.003132904 -0.011514918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017764358 -0.014776867 0.003167984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018343463 -0.001630888 0.017760878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000160322 0.007624005 0.003389934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008980498 0.019575807 -0.006807631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020077728 -0.018705695 0.007034619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007165267 -0.008552956 0.003045312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041741437 -0.030462097 0.010667863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005712321 0.016829097 -0.004899159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002355624 0.000020847 0.003625623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003053214 0.009576949 0.000539140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002885081 -0.006976321 0.010099884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006764314 -0.000890251 -0.002923702</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007393505 0.006921903 0.012408678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006648160 -0.000916457 0.000636977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003291590 0.013748142 -0.011628856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012068853 0.005607224 -0.007416347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002444322 -0.002163774 -0.000858630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013441934 -0.003944567 -0.010478616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002973165 0.006065505 -0.001596953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004318657 -0.004507138 0.000964539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005391965 0.002849022 -0.000457972</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041741437</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013009229</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-962.316919714232</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317261697879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000341983648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317259071044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002626835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317264443730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005372686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317262398362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002045368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317262603128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000204766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317262624427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021299</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317262810674</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317262827016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317262828142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317262828226</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317262828240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000014</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">-962.317262828</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.581706464128e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.206047384228e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.807867342626e+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=279904988.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161174 IEndB=      161174 NGot=   498073600 MDV=   223277661</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   223277661 LenY=   223230564</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=  23436 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">
                  <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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                     <array dataType="xsd:string" dictRef="x:label" size="216">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="216">-18.806131 -18.795185 -18.777549 -18.767976 -14.074309 -14.025824 -14.011695 -14.003348 -13.997032 -10.010382 -9.996589 -9.994904 -9.985942 -9.980921 -9.979106 -9.977075 -9.966825 -9.961870 -9.939789 -0.992551 -0.971476 -0.954627 -0.947116 -0.934595 -0.904334 -0.863942 -0.832571 -0.794048 -0.739252 -0.714423 -0.701485 -0.645083 -0.613962 -0.596930 -0.593158 -0.569779 -0.542613 -0.528270 -0.515677 -0.502917 -0.490732 -0.476653 -0.462511 -0.453818 -0.439196 -0.436024 -0.431731 -0.415941 -0.408630 -0.395892 -0.395261 -0.388124 -0.379447 -0.365846 -0.356135 -0.337072 -0.329850 -0.321261 -0.303063 -0.287560 -0.266855 -0.265730 -0.263838 -0.252211 -0.246806 -0.234703 -0.231165 -0.223737 -0.203943 -0.200295 -0.065376 -0.040558 -0.020455 -0.008929 0.017904 0.037448 0.051425 0.059560 0.065749 0.081552 0.094731 0.098453 0.100556 0.104867 0.105383 0.110170 0.116926 0.128362 0.133576 0.137627 0.147893 0.151613 0.164164 0.177751 0.181341 0.188631 0.195610 0.199452 0.209718 0.218598 0.227208 0.237198 0.239196 0.247810 0.257797 0.268489 0.274188 0.283885 0.289203 0.291530 0.308606 0.319233 0.322091 0.328155 0.331428 0.338081 0.342734 0.352779 0.355303 0.366511 0.367719 0.384761 0.392172 0.405153 0.409053 0.413541 0.420405 0.426628 0.443064 0.452905 0.462024 0.470530 0.488710 0.504600 0.513127 0.520256 0.533320 0.550825 0.573449 0.581863 0.593388 0.607665 0.615253 0.625774 0.633451 0.657860 0.660349 0.672137 0.676747 0.703945 0.712428 0.726966 0.745931 0.770664 0.773073 0.786582 0.817534 0.825303 0.830446 0.832549 0.839666 0.863274 0.883559 0.889541 0.915021 0.931533 0.941103 0.954551 0.961455 0.982005 0.997377 1.008109 1.028868 1.042585 1.047040 1.062874 1.069517 1.085648 1.105809 1.114691 1.133302 1.166782 1.180709 1.219432 1.230535 1.239872 1.306726 1.319136 1.335560 1.411336 1.468837 1.482084 1.545705 1.639592 1.666447 1.762460 1.794735 22.340046 22.400762 22.457914 22.484192 22.495503 22.533862 22.571289 22.596998 22.615481 22.705448 31.448421 31.467729 31.517841 31.542806 31.562232 41.460178 41.487298 41.516231 41.544122</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="216">29.118346 29.117250 29.117713 29.118776 22.043948 22.045875 22.047210 22.046235 22.046347 15.959081 15.956573 15.958706 15.957689 15.957852 15.952857 15.955275 15.958927 15.956587 15.951112 2.205116 2.282851 2.123134 2.599407 2.553068 1.864768 1.957949 2.077553 2.132110 1.835606 1.853090 1.822615 1.754200 1.709570 1.683931 1.745303 1.622471 1.607180 1.368904 1.543973 1.691363 1.519380 1.514108 1.599782 1.771239 1.447625 1.469646 1.499004 1.453383 1.586992 1.452071 1.473027 1.532150 1.538631 1.560525 1.431942 2.129964 2.162456 1.376123 2.200991 2.199798 2.176244 1.965664 1.942708 2.208032 1.620123 1.929558 2.209930 2.215734 1.917938 1.680033 1.782071 1.933032 1.963446 1.729774 2.042432 1.700004 1.705284 1.518470 1.342681 1.855823 1.844194 1.679383 1.914004 1.417920 1.815366 1.413116 1.787688 1.557228 1.881930 1.871523 2.038659 1.800086 1.810670 1.973016 1.682346 1.900511 1.996168 2.027176 1.895284 1.952827 1.330528 1.682898 1.960599 1.677876 1.567742 1.706876 1.706923 1.459085 1.450311 1.262423 1.552208 1.986828 2.034904 2.198105 1.670058 1.765515 2.567229 2.274725 1.784304 1.920187 2.245725 2.245749 2.397864 2.070099 2.304454 1.958044 2.107924 2.039840 1.854727 1.954750 1.910601 2.737580 1.834637 1.960267 2.572010 1.951911 2.429631 2.493122 3.198170 2.314186 2.461992 2.771075 2.411568 2.461679 2.248995 2.298402 2.104701 2.299744 2.249760 2.126286 2.297869 2.528746 2.510896 2.609893 2.785811 2.741960 2.867491 2.700417 2.790242 2.833342 2.685845 2.811151 2.862425 2.732724 2.904710 2.641869 2.994412 2.889348 2.862932 2.835490 2.861758 2.714230 2.836689 2.751460 2.770916 2.881210 2.862092 2.839032 2.851181 2.818468 2.707404 2.822938 2.793360 2.983990 3.123232 2.842273 3.083463 3.471587 3.418229 3.824644 4.056699 3.818043 4.127040 4.689607 4.958246 5.112435 5.071302 57.407632 57.415349 57.401853 57.406503 57.399201 57.400854 57.401882 57.389184 57.374719 57.394996 80.071626 80.073094 80.069749 80.070585 80.068746 105.852264 105.848816 105.845643 105.844326</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.581706464128D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2537.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T14:07:22.000+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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.269656 -0.398329 -0.448876 -0.414792 -0.130164 -0.044001 -0.012753 -0.031287 -0.622793 -0.178814 -0.103470 -0.195739 -0.120729 -0.360358 0.135529 -0.252468 -0.106188 0.145607 -0.394614 0.292163 0.294102 0.254250 0.267953 0.197417 0.229705 0.366788 0.362315 0.268524 0.357886 0.247373 0.339426 0.325995</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="65">-14.02582 -14.01169 -14.00335 -13.99703 -10.01038 -9.99659 -9.99490 -9.98594 -9.98092 -9.97911 -9.97708 -9.96683 -9.96187 -9.93979 -0.99255 -0.97148 -0.95463 -0.94712 -0.93460 -0.90433 -0.86394 -0.83257 -0.79405 -0.73925 -0.71442 -0.70148 -0.64508 -0.61396 -0.59693 -0.59316 -0.56978 -0.54261 -0.52827 -0.51568 -0.50292 -0.49073 -0.47665 -0.46251 -0.45382 -0.43920 -0.43602 -0.43173 -0.41594 -0.40863 -0.39589 -0.39526 -0.38812 -0.37945 -0.36585 -0.35614 -0.33707 -0.32985 -0.32126 -0.30306 -0.28756 -0.26685 -0.26573 -0.26384 -0.25221 -0.24681 -0.23470 -0.23117 -0.22374 -0.20394 -0.20029</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.06538 -0.04056 -0.02045 -0.00893 0.01790 0.03745 0.05143 0.05956 0.06575 0.08155 0.09473 0.09845 0.10056 0.10487 0.10538 0.11017 0.11693 0.12836 0.13358 0.13763 0.14789 0.15161 0.16416 0.17775 0.18134 0.18863 0.19561 0.19945 0.20972 0.21860 0.22721 0.23720 0.23920 0.24781 0.25780 0.26849 0.27419 0.28389 0.28920 0.29153 0.30861 0.31923 0.32209 0.32815 0.33143 0.33808 0.34273 0.35278 0.35530 0.36651 0.36772 0.38476 0.39217 0.40515 0.40905 0.41354 0.42041 0.42663 0.44306 0.45291 0.46202 0.47053 0.48871 0.50460 0.51313 0.52026 0.53332 0.55082 0.57345 0.58186 0.59339 0.60766 0.61525 0.62577 0.63345 0.65786 0.66035 0.67214 0.67675 0.70394 0.71243 0.72697 0.74593 0.77066 0.77307 0.78658 0.81753 0.82530 0.83045 0.83255 0.83967 0.86327 0.88356 0.88954 0.91502 0.93153 0.94110 0.95455 0.96145 0.98201 0.99738 1.00811 1.02887 1.04258 1.04704 1.06287 1.06952 1.08565 1.10581 1.11469 1.13330 1.16678 1.18071 1.21943 1.23054 1.23987 1.30673 1.31914 1.33556 1.41134 1.46884 1.48208 1.54570 1.63959 1.66645 1.76246 1.79473 22.34005 22.40076 22.45791 22.48419 22.49550 22.53386 22.57129 22.59700 22.61548 22.70545 31.44842 31.46773 31.51784 31.54281 31.56223 41.46018 41.48730 41.51623 41.54412</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="216">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="216">-18.80613 -18.79518 -18.77755 -18.76798 -14.07431 -14.02582 -14.01169 -14.00335 -13.99703 -10.01038 -9.99659 -9.99490 -9.98594 -9.98092 -9.97911 -9.97708 -9.96683 -9.96187 -9.93979 -0.99255 -0.97148 -0.95463 -0.94712 -0.93460 -0.90433 -0.86394 -0.83257 -0.79405 -0.73925 -0.71442 -0.70148 -0.64508 -0.61396 -0.59693 -0.59316 -0.56978 -0.54261 -0.52827 -0.51568 -0.50292 -0.49073 -0.47665 -0.46251 -0.45382 -0.43920 -0.43602 -0.43173 -0.41594 -0.40863 -0.39589 -0.39526 -0.38812 -0.37945 -0.36585 -0.35614 -0.33707 -0.32985 -0.32126 -0.30306 -0.28756 -0.26685 -0.26573 -0.26384 -0.25221 -0.24681 -0.23470 -0.23117 -0.22374 -0.20394 -0.20029 -0.06538 -0.04056 -0.02045 -0.00893 0.01790 0.03745 0.05143 0.05956 0.06575 0.08155 0.09473 0.09845 0.10056 0.10487 0.10538 0.11017 0.11693 0.12836 0.13358 0.13763 0.14789 0.15161 0.16416 0.17775 0.18134 0.18863 0.19561 0.19945 0.20972 0.21860 0.22721 0.23720 0.23920 0.24781 0.25780 0.26849 0.27419 0.28389 0.28920 0.29153 0.30861 0.31923 0.32209 0.32815 0.33143 0.33808 0.34273 0.35278 0.35530 0.36651 0.36772 0.38476 0.39217 0.40515 0.40905 0.41354 0.42041 0.42663 0.44306 0.45291 0.46202 0.47053 0.48871 0.50460 0.51313 0.52026 0.53332 0.55082 0.57345 0.58186 0.59339 0.60766 0.61525 0.62577 0.63345 0.65786 0.66035 0.67214 0.67675 0.70394 0.71243 0.72697 0.74593 0.77066 0.77307 0.78658 0.81753 0.82530 0.83045 0.83255 0.83967 0.86327 0.88356 0.88954 0.91502 0.93153 0.94110 0.95455 0.96145 0.98201 0.99738 1.00811 1.02887 1.04258 1.04704 1.06287 1.06952 1.08565 1.10581 1.11469 1.13330 1.16678 1.18071 1.21943 1.23054 1.23987 1.30673 1.31914 1.33556 1.41134 1.46884 1.48208 1.54570 1.63959 1.66645 1.76246 1.79473 22.34005 22.40076 22.45791 22.48419 22.49550 22.53386 22.57129 22.59700 22.61548 22.70545 31.44842 31.46773 31.51784 31.54281 31.56223 41.46018 41.48730 41.51623 41.54412</array>
                        <matrix cols="216"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <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">18  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">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  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>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="216">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="216">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="216">1.13244 0.85928 0.94711 0.92788 0.94847 1.18658 1.25934 0.19684 0.41286 0.42367 1.13234 0.85945 0.94701 0.91071 1.28444 0.95810 1.20168 0.49994 0.20374 0.42643 1.13230 0.85954 0.93725 0.92378 1.11329 1.07151 1.26443 0.35618 0.35863 0.46786 1.13236 0.85948 0.94824 0.90359 1.09232 1.16165 1.18282 0.31009 0.42972 0.41281 1.15919 0.83099 0.83123 0.69294 0.98003 1.03346 1.08382 0.08217 0.17367 0.29903 1.15984 0.83025 0.88853 0.78179 0.93778 1.02751 0.93352 -0.01431 0.27165 0.26794 1.15975 0.83033 0.88652 0.73767 1.01726 0.98958 0.92503 0.07582 0.19787 0.22469 1.15972 0.83040 0.88401 0.72839 1.12530 0.90535 0.90807 0.26905 0.05046 0.20195 1.15905 0.83135 0.82085 0.73886 0.98006 1.05092 1.12511 0.19770 0.29457 0.41173 1.17441 0.81400 0.74257 0.55711 0.85441 0.81073 0.89663 0.03262 0.13276 0.15289 1.17446 0.81403 0.75175 0.57325 0.78368 0.86282 0.88490 -0.02053 0.12238 0.09999 1.17443 0.81407 0.74185 0.58114 0.93374 0.73792 0.87979 0.20040 0.01271 0.10479 1.17447 0.81399 0.74818 0.54387 0.72465 0.89881 0.92199 0.02474 0.06237 0.17037 1.17440 0.81423 0.74481 0.59980 0.95451 0.78711 0.84928 0.20983 0.07345 0.11029 1.17428 0.81406 0.76996 0.25128 0.84474 0.89347 0.85540 -0.00848 0.09911 0.13528 1.17440 0.81420 0.77951 0.42497 0.92184 0.82175 0.82635 0.11609 0.14568 0.18263 1.17419 0.81402 0.75266 0.37646 0.91929 0.86047 0.86650 -0.03017 0.17019 0.20010 1.17441 0.81408 0.77844 0.24765 0.90171 0.83859 0.80816 0.13464 0.02198 0.11248 1.17447 0.81423 0.78277 0.47148 0.84628 0.88459 0.82207 0.19783 0.17603 0.19275 0.51735 0.21636 0.50794 0.20832 0.51414 0.24545 0.51269 0.23309 0.51349 0.30352 0.51439 0.26743 0.47171 0.15416 0.48222 0.15172 0.51292 0.22096 0.47888 0.15779 0.51554 0.24061 0.48696 0.16931 0.48668 0.18004</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.294475 -0.423832 -0.484761 -0.433058 -0.166523 -0.084501 -0.044521 -0.062708 -0.610182 -0.168130 -0.046727 -0.180852 -0.083444 -0.317710 0.170907 -0.207413 -0.103726 0.167857 -0.362513 0.266290 0.283736 0.240409 0.254217 0.182984 0.218177 0.374125 0.366058 0.266118 0.363330 0.243851 0.343730 0.333286</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.37306371e+00 1.75359512e-01 5.38187925e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.4900 0.4457 1.3679</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.7749</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-84.2772 -116.3237 -117.6178</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">21.6682 0.5707 -7.5053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">21.7957 -10.2508 -11.5449 21.6682 0.5707 -7.5053</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">2.3518 43.4853 -16.2221 -29.8617 28.4501 39.7278 -1.1820 -4.4805 -4.6824 -17.8106</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4613.5508 -1328.2368 -612.5540 636.3477 -173.3191 107.9957 -21.5738 -69.5970 -24.0846 -1141.2717 -1053.5599 -329.8660 -140.2690 -2.0104 -26.0992</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">-962.3172628</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.737E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.425E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">16.2045669,-7.62122,-8.5833469,16.1097955,0.4243076,-5.5799902</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H13N5O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3730637 0.1753595 0.5381879</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.86565095"
                        y3="-0.49304745"
                        z3="-0.86991299">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000011811 -0.000051134 0.000045488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000083305 -0.000029206 0.000163201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000061626 -0.000038269 -0.000125434</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000020626 -0.000103690 -0.000138046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000091203 -0.000049587 0.000207013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000110092 -0.000125068 0.000000060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000003599 0.000033229 -0.000134044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000048322 0.000030025 -0.000138321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000052944 0.000049324 -0.000034818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000060647 0.000032889 0.000178400</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000094853 0.000080825 -0.000267496</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000111921 -0.000030647 -0.000067236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019257 -0.000034696 0.000185453</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000038276 0.000225629 0.000082010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000055880 -0.000074989 -0.000063126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000099000 -0.000135463 0.000006607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000068931 0.000146823 0.000001987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000102153 -0.000093582 0.000122467</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000024693 0.000121751 0.000202824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000050115 -0.000031746 0.000008497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000033491 0.000002554 0.000000047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003756 -0.000035034 -0.000018788</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000041571 -0.000022160 -0.000043359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012187 -0.000026100 -0.000043147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000038804 0.000029057 0.000012000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000048516 0.000108149 -0.000097585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000058750 0.000074480 0.000063562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000024844 0.000051495 -0.000019450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000032207 -0.000052337 -0.000014794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010597 -0.000037761 -0.000069145</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000020108 -0.000010145 0.000005067</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000008118 -0.000004615 -0.000009895</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.43380412"
                        y3="2.11249781"
                        z3="1.72343499"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.3357135"
                        y3="2.27276611"
                        z3="-0.11366257"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.68476718"
                        y3="-2.60244957"
                        z3="-0.95199369"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.25556319"
                        y3="-0.1946723"
                        z3="0.18880637"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.77734545"
                        y3="-1.69318396"
                        z3="1.03282302"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.80951907"
                        y3="1.30331232"
                        z3="-1.04794574"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.15290714"
                        y3="0.58443448"
                        z3="-0.82663991"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.80415636"
                        y3="-1.31356338"
                        z3="0.42255775"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.85409804"
                        y3="0.87807141"
                        z3="1.11058406"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.99977919"
                        y3="0.45585936"
                        z3="-0.1230875"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.28196984"
                        y3="0.93833232"
                        z3="0.50604908"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.29884252"
                        y3="-0.2061908"
                        z3="-0.52880635"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.89682472"
                        y3="-1.5204935"
                        z3="0.00253597"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.51519016"
                        y3="0.22849938"
                        z3="-0.2658188"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.48067187"
                        y3="-1.35209785"
                        z3="0.95872442"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.43751686"
                        y3="-0.70595549"
                        z3="0.27270808"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.81247807"
                        y3="-0.49012453"
                        z3="-0.03758139"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.15379706"
                        y3="1.40244609"
                        z3="-1.28030609"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.79738344"
                        y3="0.10506004"
                        z3="1.89556109"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.75928111"
                        y3="1.3344244"
                        z3="-0.75113011"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.07156985"
                        y3="0.83146236"
                        z3="1.27509654"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.80422384"
                        y3="0.09011398"
                        z3="-1.46697875"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.44988382"
                        y3="-1.76449624"
                        z3="0.99266744"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.99148245"
                        y3="-1.43404518"
                        z3="0.11801582"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.78916115"
                        y3="2.85187903"
                        z3="1.15870064"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.23424953"
                        y3="2.45997942"
                        z3="-0.47769547"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.33135339"
                        y3="-1.91390818"
                        z3="1.41409727"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.72797237"
                        y3="-2.57661534"
                        z3="-1.2192954"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.47485948"
                        y3="2.24169251"
                        z3="-1.90415061"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.57005808"
                        y3="-2.11234115"
                        z3="1.00802254"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.76934822"
                        y3="-1.11124609"
                        z3="0.17072026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13809999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s9;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000171798</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Sep-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H13N5O4)]</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="O"
                        id="a1"
                        x3="1.86565"
                        y3="-0.49305"
                        z3="-0.86991"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4338"
                        y3="2.1125"
                        z3="1.72344"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.33571"
                        y3="2.27277"
                        z3="-0.11366"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.68477"
                        y3="-2.60245"
                        z3="-0.95199"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.25556"
                        y3="-0.19467"
                        z3="0.18881"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.77735"
                        y3="-1.69318"
                        z3="1.03282"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.80952"
                        y3="1.30331"
                        z3="-1.04795"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-4.15291"
                        y3="0.58443"
                        z3="-0.82664"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.80416"
                        y3="-1.31356"
                        z3="0.42256"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.8541"
                        y3="0.87807"
                        z3="1.11058"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.99978"
                        y3="0.45586"
                        z3="-0.12309"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.28197"
                        y3="0.93833"
                        z3="0.50605"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.29884"
                        y3="-0.20619"
                        z3="-0.52881"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.89683"
                        y3="-1.52049"
                        z3="0.00254"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.51519"
                        y3="0.2285"
                        z3="-0.26582"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.48067"
                        y3="-1.3521"
                        z3="0.95872"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.43752"
                        y3="-0.70596"
                        z3="0.27271"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.81248"
                        y3="-0.49013"
                        z3="-0.03758"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1538"
                        y3="1.40245"
                        z3="-1.28031"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.79738"
                        y3="0.10506"
                        z3="1.89556"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.75928"
                        y3="1.33442"
                        z3="-0.75113"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.07157"
                        y3="0.83146"
                        z3="1.2751"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.80422"
                        y3="0.09011"
                        z3="-1.46698"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.44988"
                        y3="-1.7645"
                        z3="0.99267"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.99148"
                        y3="-1.43405"
                        z3="0.11802"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.78916"
                        y3="2.85188"
                        z3="1.1587"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.23425"
                        y3="2.45998"
                        z3="-0.4777"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.33135"
                        y3="-1.91391"
                        z3="1.4141"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.72797"
                        y3="-2.57662"
                        z3="-1.2193"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.47486"
                        y3="2.24169"
                        z3="-1.90415"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.57006"
                        y3="-2.11234"
                        z3="1.00802"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.76935"
                        y3="-1.11125"
                        z3="0.17072"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a26" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a4 a29" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <formula concise="C 10 H 13 N 5 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.13809999999984</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/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s9;/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-16643.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=000171798-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">000171798</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000287 0.000086 0.059859 0.021912</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-8.895744e-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">1477.6921606935</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">508</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">216</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">70</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">70</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="O"
                                 id="a1"
                                 x3="1.865651"
                                 y3="-0.493047"
                                 z3="-0.869913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.433804"
                                 y3="2.112498"
                                 z3="1.723435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.335713"
                                 y3="2.272766"
                                 z3="-0.113663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.684767"
                                 y3="-2.60245"
                                 z3="-0.951994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.255563"
                                 y3="-0.194672"
                                 z3="0.188806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.777345"
                                 y3="-1.693184"
                                 z3="1.032823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.809519"
                                 y3="1.303312"
                                 z3="-1.047946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-4.152907"
                                 y3="0.584434"
                                 z3="-0.82664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.804156"
                                 y3="-1.313563"
                                 z3="0.422558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.854098"
                                 y3="0.878071"
                                 z3="1.110584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.999779"
                                 y3="0.455859"
                                 z3="-0.123087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.28197"
                                 y3="0.938332"
                                 z3="0.506049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.298843"
                                 y3="-0.206191"
                                 z3="-0.528806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.896825"
                                 y3="-1.520494"
                                 z3="0.002536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.51519"
                                 y3="0.228499"
                                 z3="-0.265819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.480672"
                                 y3="-1.352098"
                                 z3="0.958724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.437517"
                                 y3="-0.705955"
                                 z3="0.272708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.812478"
                                 y3="-0.490125"
                                 z3="-0.037581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.153797"
                                 y3="1.402446"
                                 z3="-1.280306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.797383"
                                 y3="0.10506"
                                 z3="1.895561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.759281"
                                 y3="1.334424"
                                 z3="-0.75113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.07157"
                                 y3="0.831462"
                                 z3="1.275097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.804224"
                                 y3="0.090114"
                                 z3="-1.466979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.449884"
                                 y3="-1.764496"
                                 z3="0.992667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.991482"
                                 y3="-1.434045"
                                 z3="0.118016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.789161"
                                 y3="2.851879"
                                 z3="1.158701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.23425"
                                 y3="2.459979"
                                 z3="-0.477695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.331353"
                                 y3="-1.913908"
                                 z3="1.414097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.727972"
                                 y3="-2.576615"
                                 z3="-1.219295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.474859"
                                 y3="2.241693"
                                 z3="-1.904151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.570058"
                                 y3="-2.112341"
                                 z3="1.008023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.769348"
                                 y3="-1.111246"
                                 z3="0.17072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 5 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 3.701461 0.000000 3.222223 2.649127 0.000000 2.786665 5.869880 4.959069 0.000000 2.389448 3.245317 4.367723 4.756577 0.000000 4.281606 5.027090 6.571648 5.882256 2.296459 0.000000 4.094567 4.342174 5.318471 6.741763 2.487628 3.648236 0.000000 6.114399 6.328444 7.709619 8.461742 4.102125 3.780005 2.461144 0.000000 6.843249 7.234799 8.911047 8.695541 4.690017 3.110968 4.240079 2.363686 0.000000 2.408831 1.440848 2.374687 4.440676 2.539906 4.450256 4.273426 6.318478 7.043365 0.000000 1.485902 2.518427 2.959363 4.153252 1.447878 3.696881 3.076637 5.202085 6.092146 1.558868 0.000000 2.438868 2.505277 1.472293 3.850360 3.728067 5.727044 5.335857 7.561660 8.394250 1.551745 2.415986 0.000000 1.500893 3.731927 2.513748 2.463754 3.626141 5.515208 5.351959 7.499491 8.233466 2.439367 2.426647 1.543095 0.000000 2.437721 4.714509 3.836296 1.458329 4.362892 5.769534 6.452887 8.361605 8.713570 3.339703 3.509220 2.584066 1.538603 0.000000 3.509365 4.025314 5.266255 5.960257 1.404428 2.334108 1.361461 2.720066 3.697177 3.697098 2.529256 4.910437 4.840768 5.693935 0.000000 3.096306 4.031554 5.371634 4.750274 1.408220 1.342830 3.583819 4.519180 4.356773 3.232316 2.575026 4.428144 4.220259 4.483875 2.251226 0.000000 4.457372 5.003540 6.507860 6.525255 2.242626 1.410044 2.485088 2.411687 2.447983 4.650713 3.649859 5.955725 5.813606 6.392211 1.419120 2.171949 0.000000 5.738809 6.115415 7.663941 7.842624 3.576337 2.595165 2.872124 1.375930 1.368650 5.941408 4.905101 7.257218 7.133919 7.777957 2.417860 3.582813 1.425966 0.000000 5.381094 5.529260 6.650733 7.931768 3.620613 4.102208 1.367809 1.368641 3.605570 5.574077 4.414451 6.695190 6.692461 7.739543 2.256628 4.443688 2.714823 2.357976 0.000000 2.830237 2.047346 3.332025 4.359059 2.686529 4.093492 4.807264 6.560955 6.911045 1.103155 2.198675 2.197518 2.868591 3.260924 3.957264 2.861906 4.607144 5.963374 6.023581 0.000000 2.139583 2.680271 2.815111 4.908950 2.061922 4.333979 2.586078 4.969686 6.272257 2.207456 1.106415 2.846287 2.978640 4.308451 2.575231 3.417380 3.928219 4.973843 3.949283 3.097413 0.000000 3.349846 2.966457 2.132486 4.111119 4.577888 6.375135 6.340850 8.492370 9.170958 2.224055 3.395865 1.107395 2.219887 2.679859 5.826652 5.058748 6.762888 8.101107 7.685183 2.466690 3.915332 0.000000 2.110599 4.459559 2.610543 2.743972 4.393700 6.370485 5.758606 7.998145 8.924397 3.326815 3.131250 2.210218 1.106063 2.182225 5.455099 5.130726 6.528366 7.771358 7.083157 3.915905 3.366367 2.853078 0.000000 2.756008 4.430540 4.187659 2.130503 4.103764 5.227870 6.421594 8.162707 8.285985 3.089271 3.489684 2.751413 2.183119 1.113397 5.496160 3.952277 6.024976 7.444954 7.668411 2.653529 4.459089 2.684261 3.100805 0.000000 3.410616 5.273747 4.066410 2.053679 5.391896 6.835279 7.423355 9.412039 9.801111 4.021722 4.423071 2.949775 2.188842 1.104121 6.726675 5.536964 7.466195 8.855784 8.737652 3.966205 5.131409 2.705106 2.498970 1.802980 0.000000 3.912755 0.995935 2.084731 6.148013 3.795137 5.778703 4.496426 6.662661 7.833559 1.975462 2.829667 2.513184 3.805077 4.989650 4.453102 4.781794 5.595353 6.631624 5.699337 2.843949 2.647787 3.050414 4.310687 4.908817 5.450416 0.000000 3.805845 3.578857 0.987389 5.114204 5.258309 7.461213 6.179823 8.601386 9.835795 3.269585 3.821524 2.046949 2.825962 4.023511 6.170936 6.231029 7.422851 8.581762 7.506384 4.137186 3.662929 2.398085 2.603817 4.541298 4.011445 2.968137 0.000000 3.096711 4.186052 5.374799 4.161474 2.191251 2.154228 4.582084 5.601000 5.264695 3.194686 2.902675 4.203090 3.936644 3.854850 3.289642 1.087373 3.229328 4.615827 5.514008 2.541119 3.927212 4.641724 4.937361 3.150423 4.860751 4.990306 6.159738 0.000000 2.281868 5.685271 5.010815 0.993768 4.069138 5.113743 5.972606 7.582408 7.811782 4.257564 3.658445 3.954564 2.534083 1.993610 5.175153 4.066768 5.692778 6.966159 7.101539 4.214226 4.403538 4.431956 2.886366 2.464441 2.866591 6.000398 5.309060 3.621839 0.000000 6.088473 6.105002 7.042067 8.696699 4.547550 5.195250 2.094517 2.089805 4.452016 6.272629 5.136514 7.291265 7.332581 8.493011 3.252289 5.484208 3.808336 3.325793 1.093892 6.841019 4.481131 8.309330 7.602990 8.508418 9.448764 6.120727 7.843009 6.539651 7.884176 0.000000 6.896891 7.376140 9.109806 8.498471 4.792018 2.824102 4.849151 3.288252 1.017653 7.086809 6.236838 8.438775 8.241047 8.546894 4.053939 4.159745 2.658259 2.073355 4.426734 6.800654 6.586096 9.133183 9.005834 8.027497 9.626798 8.068820 10.031416 4.922205 7.644458 5.351433 0.000000 7.730349 8.042938 9.717744 9.636621 5.589478 4.125283 4.795361 2.546162 1.017816 7.934586 6.954367 9.286526 9.140052 9.676294 4.481444 5.352481 3.357940 2.063618 3.907074 7.855565 7.032361 10.091453 9.786654 9.278824 10.765800 8.591480 10.641713 6.277643 8.734065 4.562014 1.772446 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H13N5O4</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="O"
                                 id="a1"
                                 x3="-1.697267"
                                 y3="0.552665"
                                 z3="-0.912057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.402816"
                                 y3="-2.118622"
                                 z3="1.633201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.271011"
                                 y3="-2.178605"
                                 z3="-0.244065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.445261"
                                 y3="2.721695"
                                 z3="-0.985051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.39115"
                                 y3="0.163251"
                                 z3="0.181712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="1.942983"
                                 y3="1.593424"
                                 z3="1.08733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.920844"
                                 y3="-1.358903"
                                 z3="-1.055775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="4.281218"
                                 y3="-0.721797"
                                 z3="-0.773006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="4.967783"
                                 y3="1.127672"
                                 z3="0.528956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.77043"
                                 y3="-0.858711"
                                 z3="1.038618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.877916"
                                 y3="-0.439283"
                                 z3="-0.16868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.186864"
                                 y3="-0.859729"
                                 z3="0.40488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.14564"
                                 y3="0.305864"
                                 z3="-0.605485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.711589"
                                 y3="1.627771"
                                 z3="-0.058161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.645473"
                                 y3="-0.291421"
                                 z3="-0.256883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.637755"
                                 y3="1.296544"
                                 z3="0.980409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.58631"
                                 y3="0.601037"
                                 z3="0.319526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.959631"
                                 y3="0.346797"
                                 z3="0.031899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.265683"
                                 y3="-1.497141"
                                 z3="-1.263625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.704817"
                                 y3="-0.104348"
                                 z3="1.840854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.653145"
                                 y3="-1.312086"
                                 z3="-0.810433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.988136"
                                 y3="-0.742992"
                                 z3="1.160301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.641069"
                                 y3="0.045692"
                                 z3="-1.559547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.277307"
                                 y3="1.836518"
                                 z3="0.94557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.810596"
                                 y3="1.574813"
                                 z3="0.033829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.770262"
                                 y3="-2.83416"
                                 z3="1.045939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.167506"
                                 y3="-2.328764"
                                 z3="-0.629661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.16483"
                                 y3="1.875093"
                                 z3="1.431539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.484542"
                                 y3="2.670099"
                                 z3="-1.233911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.572143"
                                 y3="-2.333377"
                                 z3="-1.898754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.7477"
                                 y3="1.921418"
                                 z3="1.126575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.930878"
                                 y3="0.899132"
                                 z3="0.291958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a26" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a4 a29" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 10 H 13 N 5 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.13809999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1,11H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,19,16,13,17,12,10,18,15,11,9,8,7,6,5,4,3,2,1/CRV:2.3,3.3,5.3,8.3,9.3,12.2,13.2,14.2/rA:32OOOONN2N2N2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;;;s2;s1s5s10;s3s10;s1s12;s4s13;s5s7;s5s6;s6s15;s8s9s17;s7s8;s10;s11;s12;s13;s14;s14;s2;s3;s16;s4;s19;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7261851 0.2117393 0.1867835</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= 9870 NPrTT= 51159 LenC2= 8697 LenP2D= 28503.</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= 216 RedAO= T EigKep= 1.55D-03 NBF= 216</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216</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= 210 210 210 210 210 MxSgAt= 32 MxSgA2= 32.</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">-962.065910840045</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.044292219667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.021618620378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.280993352045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.236701132378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.281123008673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000129656627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.313847096154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032724087482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317009680374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003162584220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317299669237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000289988863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317327066940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027397703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317330396646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003329706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317254549078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075847568</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317254781420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000232341</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317254873766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092346</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317255063394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317255071030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317255071462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317255071611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317255071621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-962.317255071626</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">-962.317255072</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">9.581706401050e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.206047371123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.807867315253e+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=279905344.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      161530 IEndB=      161530 NGot=   402653184 MDV=   127856889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   127856889 LenY=   127809792</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=  23436 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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 402652644 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=279753406.</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= 23436 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.03D-14 1.01D-09 XBig12= 3.99D+02 1.44D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.03D-14 1.01D-09 XBig12= 1.84D+02 2.77D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.03D-14 1.01D-09 XBig12= 6.88D-01 7.55D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.03D-14 1.01D-09 XBig12= 5.77D-04 2.25D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 4 Test12= 1.03D-14 1.01D-09 XBig12= 1.24D-07 2.58D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.03D-14 1.01D-09 XBig12= 1.18D-11 2.57D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.03D-14 1.01D-09 XBig12= 1.85D-15 2.47D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 476 with 99 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 155.57 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">217.509 0.885 140.695 -2.297 23.673 108.494</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">377.022 11.516 268.663 -0.054 71.404 201.245</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">PT2132.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-09-24T14:16:26.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="70">-18.80613 -18.79518 -18.77754 -18.76798 -14.07431 -14.02583 -14.01170 -14.00335 -13.99703 -10.01038 -9.99659 -9.99490 -9.98594 -9.98092 -9.97911 -9.97708 -9.96683 -9.96187 -9.93979 -0.99255 -0.97148 -0.95463 -0.94711 -0.93460 -0.90434 -0.86394 -0.83257 -0.79405 -0.73925 -0.71442 -0.70149 -0.64508 -0.61396 -0.59693 -0.59316 -0.56978 -0.54261 -0.52827 -0.51568 -0.50292 -0.49073 -0.47665 -0.46251 -0.45382 -0.43920 -0.43603 -0.43173 -0.41594 -0.40863 -0.39589 -0.39526 -0.38812 -0.37945 -0.36585 -0.35614 -0.33707 -0.32985 -0.32126 -0.30306 -0.28756 -0.26685 -0.26573 -0.26384 -0.25221 -0.24681 -0.23470 -0.23116 -0.22374 -0.20395 -0.20030</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="146">-0.06538 -0.04056 -0.02046 -0.00893 0.01791 0.03745 0.05143 0.05956 0.06575 0.08155 0.09473 0.09846 0.10055 0.10486 0.10538 0.11017 0.11692 0.12837 0.13357 0.13763 0.14790 0.15161 0.16416 0.17776 0.18134 0.18862 0.19561 0.19945 0.20972 0.21859 0.22720 0.23719 0.23919 0.24777 0.25779 0.26848 0.27417 0.28388 0.28920 0.29153 0.30861 0.31924 0.32209 0.32815 0.33142 0.33807 0.34272 0.35277 0.35530 0.36651 0.36770 0.38476 0.39217 0.40517 0.40905 0.41354 0.42039 0.42664 0.44307 0.45290 0.46201 0.47052 0.48870 0.50460 0.51313 0.52025 0.53332 0.55082 0.57345 0.58186 0.59340 0.60766 0.61525 0.62578 0.63345 0.65786 0.66035 0.67215 0.67674 0.70395 0.71244 0.72696 0.74594 0.77066 0.77307 0.78658 0.81754 0.82530 0.83044 0.83255 0.83966 0.86328 0.88356 0.88955 0.91502 0.93152 0.94110 0.95455 0.96146 0.98201 0.99737 1.00811 1.02886 1.04259 1.04704 1.06288 1.06951 1.08565 1.10580 1.11469 1.13330 1.16676 1.18070 1.21944 1.23054 1.23987 1.30672 1.31914 1.33555 1.41132 1.46883 1.48208 1.54572 1.63959 1.66645 1.76246 1.79474 22.34004 22.40076 22.45791 22.48419 22.49550 22.53386 22.57128 22.59700 22.61548 22.70544 31.44842 31.46773 31.51784 31.54280 31.56223 41.46018 41.48730 41.51624 41.54413</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N N N N C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.294562 -0.423809 -0.484741 -0.433056 -0.166471 -0.084480 -0.044412 -0.062678 -0.610185 -0.168217 -0.046483 -0.180915 -0.083403 -0.317762 0.170712 -0.207399 -0.103712 0.167852 -0.362556 0.266275 0.283703 0.240421 0.254239 0.182989 0.218184 0.374121 0.366055 0.266095 0.363330 0.243849 0.343730 0.333288</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O N N N N N C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.294562 -0.049688 -0.118686 -0.069725 -0.166471 -0.084480 -0.044412 -0.062678 0.066833 0.098058 0.237220 0.059506 0.170836 0.083411 0.170712 0.058695 -0.103712 0.167852 -0.118707</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.38873467e+00 -1.41304865e-01 5.07074381e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.17509247e+02 8.84559521e-01 1.40695421e+02 -2.29714823e+00 2.36731406e+01 1.08493708e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.0944 -8.2267 -0.0005 -0.0002 0.0003 5.2874 23.4460 26.9726 53.6338</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">23.3312 26.9382 53.6199 60.7085 99.6832 116.6368 143.6867 164.4530 199.7210 208.1194 234.1649 256.3549 268.0786 275.0472 307.5935 326.5359 356.7903 404.4406 483.7437 495.6948 509.3379 513.4694 517.8224 539.0237 545.8299 562.9208 568.3683 601.8802 634.3287 647.7356 669.1830 694.0694 704.7151 791.1277 805.2159 821.0971 825.2566 851.7766 870.6809 926.7624 930.3890 957.9789 962.0751 971.7420 1006.1247 1027.0630 1042.7500 1060.1349 1065.5156 1088.3099 1128.9556 1153.3760 1180.8199 1189.5787 1216.6599 1228.5602 1243.6995 1251.6451 1265.7486 1273.0241 1293.8994 1306.8132 1315.4165 1328.6645 1335.3990 1355.0008 1359.4565 1373.0455 1385.6471 1388.3820 1403.3440 1433.2704 1460.9458 1466.0393 1546.8807 1579.2771 1633.1006 2933.3282 3008.9497 3022.9339 3027.1675 3059.7156 3065.0747 3167.7138 3234.6118 3493.4891 3527.8077 3540.9316 3610.8417 3696.1944</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">6.3449 6.7884 5.1005 6.1951 3.1802 5.2778 6.6787 5.2628 6.3248 1.1919 5.2472 4.3919 5.1878 3.9243 4.3922 5.3220 5.8679 4.0968 1.1862 1.2003 8.4325 1.2579 2.5557 4.8206 1.0607 3.9943 4.7284 5.3731 6.4506 4.6746 8.1371 5.2301 6.1700 3.2121 3.9841 2.2153 4.5425 7.6217 3.2429 4.9235 1.5035 2.7450 2.7380 2.8025 3.6977 3.0555 2.4286 4.4149 2.7958 2.9073 3.5714 1.3651 1.1971 2.1857 1.4360 2.0143 1.3872 1.2655 1.6990 1.5970 2.0178 2.6526 3.8290 2.2793 1.2661 1.5347 1.7148 1.3083 2.9711 1.3702 1.5482 3.0902 1.1191 3.8541 7.8996 1.8726 2.7821 1.0693 1.0868 1.0855 1.0865 1.0867 1.0940 1.0921 1.0982 1.0645 1.0653 1.0442 1.0671 1.1056</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0020 0.0029 0.0086 0.0135 0.0186 0.0423 0.0812 0.0839 0.1486 0.0304 0.1695 0.1701 0.2197 0.1749 0.2448 0.3343 0.4401 0.3948 0.1635 0.1738 1.2889 0.1954 0.4038 0.8252 0.1862 0.7457 0.9000 1.1468 1.5293 1.1555 2.1469 1.4845 1.8054 1.1845 1.5220 0.8800 1.8227 3.2580 1.4484 2.4915 0.7668 1.4842 1.4931 1.5592 2.2054 1.8990 1.5559 2.9235 1.8702 2.0288 2.6819 1.0699 0.9835 1.8223 1.2524 1.7913 1.2643 1.1681 1.6038 1.5248 1.9903 2.6690 3.9036 2.3708 1.3303 1.6601 1.8672 1.4533 3.3610 1.5561 1.7965 3.7402 1.4073 4.8805 11.1371 2.7518 4.3716 5.4210 5.7972 5.8442 5.8662 5.9941 6.0554 6.4567 6.7695 7.6546 7.8117 7.7142 8.1975 8.8995</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.5125 0.0396 4.6308 5.1417 7.9901 2.3608 0.8395 0.2738 1.3311 155.2048 2.3633 14.3819 12.5334 5.3213 9.2396 3.7679 2.5837 0.1947 159.0624 136.4181 1.7057 249.2102 18.8037 9.3304 0.1581 0.4028 13.1665 23.0975 10.0464 39.6152 4.1512 52.2255 1.5469 20.6051 19.5304 5.3918 28.7888 1.8563 41.2463 199.8418 31.8130 29.5311 26.5528 44.7780 106.7221 16.0393 33.2415 102.7598 5.2113 25.9164 9.9978 37.9801 22.7276 29.9232 21.7220 80.7323 7.7791 7.8692 39.2923 72.9680 51.7978 8.5817 43.4841 13.7673 7.5789 29.5734 42.0240 53.0135 39.1120 27.2635 4.3636 101.2945 3.2800 50.2470 75.3273 36.2797 607.8522 61.2589 34.0176 25.0754 7.5039 18.5134 51.4289 16.9318 0.0924 42.9736 14.9102 125.3286 22.3477 49.5559</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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